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molecular formula C4H8 B012930 3,3,3-Trideuterio-2-methylprop-1-ene CAS No. 110597-10-9

3,3,3-Trideuterio-2-methylprop-1-ene

Cat. No. B012930
M. Wt: 59.12 g/mol
InChI Key: VQTUBCCKSQIDNK-BMSJAHLVSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US04236034

Procedure details

The apparatus as shown in FIG. 2 was employed in this Example. Reactor I employed had a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone and the other at the lower portion of the reaction zone and the reaction zone was divided into 7 compartments and each compartment was stirred with a flat stirring paddle. The same so-called spent B-B fraction as in Example 3 was fed at a rate of 50 ml per hour to the lowest compartment of reactor I through line 1 and at the same time a recycling liquid containing water and 12-tungstophosphoric acid having an atomic ratio of P to W of 1 to 12 in a weight ratio of 1 to 2 coming from distillation column II through line 2 was fed at a rate of 442 g per hour to the highest compartment of reactor I. In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid and the additional water was countercurrently contacted with each other at 70° C. and 10 atms. The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution containing tert-butanol formed and the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4 to distillation column II. Then, the tert-butanol formed was collected by distillation from the top of distillation column II through line 6 and an aqueous solution containing the 12 -tungstophosphoric acid was recycled from the bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount reduced in the reaction and escaped from the reaction system. The conversion of isobutylene was 95.4% and the amount of isobutylene polymers such as diisobutylene formed was at most 1,000 ppm based on the weight of tert-butanol produced and the selectivity of isobutylene to tert-butanol was quantitative.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3]>O>[CH3:3][C:2](=[CH2:1])[CH3:4].[CH3:4][C:2]([CH2:3][C:2]([CH3:4])([CH3:3])[CH3:1])=[CH2:1]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Two
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
each compartment was stirred with a flat stirring paddle
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Reactor I employed had
CUSTOM
Type
CUSTOM
Details
a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 50 ml per hour to the lowest compartment of reactor
DISTILLATION
Type
DISTILLATION
Details
coming from distillation column II through line 2
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 442 g per hour to the highest compartment of reactor
ADDITION
Type
ADDITION
Details
In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid
CUSTOM
Type
CUSTOM
Details
other at 70° C.
CUSTOM
Type
CUSTOM
Details
The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution
ADDITION
Type
ADDITION
Details
containing tert-butanol
CUSTOM
Type
CUSTOM
Details
formed
CUSTOM
Type
CUSTOM
Details
the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4
DISTILLATION
Type
DISTILLATION
Details
to distillation column II
CUSTOM
Type
CUSTOM
Details
Then, the tert-butanol formed
DISTILLATION
Type
DISTILLATION
Details
was collected by distillation from the top of distillation column II through line 6
ADDITION
Type
ADDITION
Details
an aqueous solution containing the 12 -tungstophosphoric acid
DISTILLATION
Type
DISTILLATION
Details
bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount
CUSTOM
Type
CUSTOM
Details
reduced in the reaction

Outcomes

Product
Name
Type
product
Smiles
CC(C)=C
Name
Type
product
Smiles
CC(=C)CC(C)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US04236034

Procedure details

The apparatus as shown in FIG. 2 was employed in this Example. Reactor I employed had a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone and the other at the lower portion of the reaction zone and the reaction zone was divided into 7 compartments and each compartment was stirred with a flat stirring paddle. The same so-called spent B-B fraction as in Example 3 was fed at a rate of 50 ml per hour to the lowest compartment of reactor I through line 1 and at the same time a recycling liquid containing water and 12-tungstophosphoric acid having an atomic ratio of P to W of 1 to 12 in a weight ratio of 1 to 2 coming from distillation column II through line 2 was fed at a rate of 442 g per hour to the highest compartment of reactor I. In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid and the additional water was countercurrently contacted with each other at 70° C. and 10 atms. The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution containing tert-butanol formed and the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4 to distillation column II. Then, the tert-butanol formed was collected by distillation from the top of distillation column II through line 6 and an aqueous solution containing the 12 -tungstophosphoric acid was recycled from the bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount reduced in the reaction and escaped from the reaction system. The conversion of isobutylene was 95.4% and the amount of isobutylene polymers such as diisobutylene formed was at most 1,000 ppm based on the weight of tert-butanol produced and the selectivity of isobutylene to tert-butanol was quantitative.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3]>O>[CH3:3][C:2](=[CH2:1])[CH3:4].[CH3:4][C:2]([CH2:3][C:2]([CH3:4])([CH3:3])[CH3:1])=[CH2:1]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Two
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
each compartment was stirred with a flat stirring paddle
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Reactor I employed had
CUSTOM
Type
CUSTOM
Details
a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 50 ml per hour to the lowest compartment of reactor
DISTILLATION
Type
DISTILLATION
Details
coming from distillation column II through line 2
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 442 g per hour to the highest compartment of reactor
ADDITION
Type
ADDITION
Details
In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid
CUSTOM
Type
CUSTOM
Details
other at 70° C.
CUSTOM
Type
CUSTOM
Details
The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution
ADDITION
Type
ADDITION
Details
containing tert-butanol
CUSTOM
Type
CUSTOM
Details
formed
CUSTOM
Type
CUSTOM
Details
the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4
DISTILLATION
Type
DISTILLATION
Details
to distillation column II
CUSTOM
Type
CUSTOM
Details
Then, the tert-butanol formed
DISTILLATION
Type
DISTILLATION
Details
was collected by distillation from the top of distillation column II through line 6
ADDITION
Type
ADDITION
Details
an aqueous solution containing the 12 -tungstophosphoric acid
DISTILLATION
Type
DISTILLATION
Details
bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount
CUSTOM
Type
CUSTOM
Details
reduced in the reaction

Outcomes

Product
Name
Type
product
Smiles
CC(C)=C
Name
Type
product
Smiles
CC(=C)CC(C)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US04236034

Procedure details

The apparatus as shown in FIG. 2 was employed in this Example. Reactor I employed had a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone and the other at the lower portion of the reaction zone and the reaction zone was divided into 7 compartments and each compartment was stirred with a flat stirring paddle. The same so-called spent B-B fraction as in Example 3 was fed at a rate of 50 ml per hour to the lowest compartment of reactor I through line 1 and at the same time a recycling liquid containing water and 12-tungstophosphoric acid having an atomic ratio of P to W of 1 to 12 in a weight ratio of 1 to 2 coming from distillation column II through line 2 was fed at a rate of 442 g per hour to the highest compartment of reactor I. In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid and the additional water was countercurrently contacted with each other at 70° C. and 10 atms. The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution containing tert-butanol formed and the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4 to distillation column II. Then, the tert-butanol formed was collected by distillation from the top of distillation column II through line 6 and an aqueous solution containing the 12 -tungstophosphoric acid was recycled from the bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount reduced in the reaction and escaped from the reaction system. The conversion of isobutylene was 95.4% and the amount of isobutylene polymers such as diisobutylene formed was at most 1,000 ppm based on the weight of tert-butanol produced and the selectivity of isobutylene to tert-butanol was quantitative.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3]>O>[CH3:3][C:2](=[CH2:1])[CH3:4].[CH3:4][C:2]([CH2:3][C:2]([CH3:4])([CH3:3])[CH3:1])=[CH2:1]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Two
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
each compartment was stirred with a flat stirring paddle
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Reactor I employed had
CUSTOM
Type
CUSTOM
Details
a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 50 ml per hour to the lowest compartment of reactor
DISTILLATION
Type
DISTILLATION
Details
coming from distillation column II through line 2
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 442 g per hour to the highest compartment of reactor
ADDITION
Type
ADDITION
Details
In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid
CUSTOM
Type
CUSTOM
Details
other at 70° C.
CUSTOM
Type
CUSTOM
Details
The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution
ADDITION
Type
ADDITION
Details
containing tert-butanol
CUSTOM
Type
CUSTOM
Details
formed
CUSTOM
Type
CUSTOM
Details
the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4
DISTILLATION
Type
DISTILLATION
Details
to distillation column II
CUSTOM
Type
CUSTOM
Details
Then, the tert-butanol formed
DISTILLATION
Type
DISTILLATION
Details
was collected by distillation from the top of distillation column II through line 6
ADDITION
Type
ADDITION
Details
an aqueous solution containing the 12 -tungstophosphoric acid
DISTILLATION
Type
DISTILLATION
Details
bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount
CUSTOM
Type
CUSTOM
Details
reduced in the reaction

Outcomes

Product
Name
Type
product
Smiles
CC(C)=C
Name
Type
product
Smiles
CC(=C)CC(C)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US04236034

Procedure details

The apparatus as shown in FIG. 2 was employed in this Example. Reactor I employed had a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone and the other at the lower portion of the reaction zone and the reaction zone was divided into 7 compartments and each compartment was stirred with a flat stirring paddle. The same so-called spent B-B fraction as in Example 3 was fed at a rate of 50 ml per hour to the lowest compartment of reactor I through line 1 and at the same time a recycling liquid containing water and 12-tungstophosphoric acid having an atomic ratio of P to W of 1 to 12 in a weight ratio of 1 to 2 coming from distillation column II through line 2 was fed at a rate of 442 g per hour to the highest compartment of reactor I. In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid and the additional water was countercurrently contacted with each other at 70° C. and 10 atms. The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution containing tert-butanol formed and the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4 to distillation column II. Then, the tert-butanol formed was collected by distillation from the top of distillation column II through line 6 and an aqueous solution containing the 12 -tungstophosphoric acid was recycled from the bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount reduced in the reaction and escaped from the reaction system. The conversion of isobutylene was 95.4% and the amount of isobutylene polymers such as diisobutylene formed was at most 1,000 ppm based on the weight of tert-butanol produced and the selectivity of isobutylene to tert-butanol was quantitative.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3]>O>[CH3:3][C:2](=[CH2:1])[CH3:4].[CH3:4][C:2]([CH2:3][C:2]([CH3:4])([CH3:3])[CH3:1])=[CH2:1]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Two
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
each compartment was stirred with a flat stirring paddle
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Reactor I employed had
CUSTOM
Type
CUSTOM
Details
a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 50 ml per hour to the lowest compartment of reactor
DISTILLATION
Type
DISTILLATION
Details
coming from distillation column II through line 2
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 442 g per hour to the highest compartment of reactor
ADDITION
Type
ADDITION
Details
In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid
CUSTOM
Type
CUSTOM
Details
other at 70° C.
CUSTOM
Type
CUSTOM
Details
The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution
ADDITION
Type
ADDITION
Details
containing tert-butanol
CUSTOM
Type
CUSTOM
Details
formed
CUSTOM
Type
CUSTOM
Details
the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4
DISTILLATION
Type
DISTILLATION
Details
to distillation column II
CUSTOM
Type
CUSTOM
Details
Then, the tert-butanol formed
DISTILLATION
Type
DISTILLATION
Details
was collected by distillation from the top of distillation column II through line 6
ADDITION
Type
ADDITION
Details
an aqueous solution containing the 12 -tungstophosphoric acid
DISTILLATION
Type
DISTILLATION
Details
bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount
CUSTOM
Type
CUSTOM
Details
reduced in the reaction

Outcomes

Product
Name
Type
product
Smiles
CC(C)=C
Name
Type
product
Smiles
CC(=C)CC(C)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US04236034

Procedure details

The apparatus as shown in FIG. 2 was employed in this Example. Reactor I employed had a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone and the other at the lower portion of the reaction zone and the reaction zone was divided into 7 compartments and each compartment was stirred with a flat stirring paddle. The same so-called spent B-B fraction as in Example 3 was fed at a rate of 50 ml per hour to the lowest compartment of reactor I through line 1 and at the same time a recycling liquid containing water and 12-tungstophosphoric acid having an atomic ratio of P to W of 1 to 12 in a weight ratio of 1 to 2 coming from distillation column II through line 2 was fed at a rate of 442 g per hour to the highest compartment of reactor I. In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid and the additional water was countercurrently contacted with each other at 70° C. and 10 atms. The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution containing tert-butanol formed and the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4 to distillation column II. Then, the tert-butanol formed was collected by distillation from the top of distillation column II through line 6 and an aqueous solution containing the 12 -tungstophosphoric acid was recycled from the bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount reduced in the reaction and escaped from the reaction system. The conversion of isobutylene was 95.4% and the amount of isobutylene polymers such as diisobutylene formed was at most 1,000 ppm based on the weight of tert-butanol produced and the selectivity of isobutylene to tert-butanol was quantitative.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3]>O>[CH3:3][C:2](=[CH2:1])[CH3:4].[CH3:4][C:2]([CH2:3][C:2]([CH3:4])([CH3:3])[CH3:1])=[CH2:1]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Two
Name
12-tungstophosphoric acid
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
each compartment was stirred with a flat stirring paddle
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Reactor I employed had
CUSTOM
Type
CUSTOM
Details
a 120 ml reaction zone and two separation zones, one at the upper portion of the reaction zone
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 50 ml per hour to the lowest compartment of reactor
DISTILLATION
Type
DISTILLATION
Details
coming from distillation column II through line 2
CUSTOM
Type
CUSTOM
Details
was fed at a rate of 442 g per hour to the highest compartment of reactor
ADDITION
Type
ADDITION
Details
In reactor I the so-called spent B-B fraction and the mixture of the recycling liquid
CUSTOM
Type
CUSTOM
Details
other at 70° C.
CUSTOM
Type
CUSTOM
Details
The remaining hydrocarbon mixture was collected from the upper separation zone of reactor I through line 5 while an aqueous solution
ADDITION
Type
ADDITION
Details
containing tert-butanol
CUSTOM
Type
CUSTOM
Details
formed
CUSTOM
Type
CUSTOM
Details
the 12-tungstophosphoric acid was transferred from the lower separation zone of reactor I through line 4
DISTILLATION
Type
DISTILLATION
Details
to distillation column II
CUSTOM
Type
CUSTOM
Details
Then, the tert-butanol formed
DISTILLATION
Type
DISTILLATION
Details
was collected by distillation from the top of distillation column II through line 6
ADDITION
Type
ADDITION
Details
an aqueous solution containing the 12 -tungstophosphoric acid
DISTILLATION
Type
DISTILLATION
Details
bottom of distillation column II through line 2 to the highest compartment of reactor I together with additional water through line 3 in an amount corresponding to the amount
CUSTOM
Type
CUSTOM
Details
reduced in the reaction

Outcomes

Product
Name
Type
product
Smiles
CC(C)=C
Name
Type
product
Smiles
CC(=C)CC(C)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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