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molecular formula C8H16<br>H2C=C(CH3)CH2C(CH3)3<br>C8H16<br>CH3C(CH3)=CHC(CH3)3<br>C8H16 B089804 2,4,4-Trimethyl-1-pentene CAS No. 107-39-1

2,4,4-Trimethyl-1-pentene

Cat. No. B089804
M. Wt: 112.21 g/mol
InChI Key: FXNDIJDIPNCZQJ-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US04236034

Procedure details

Into a 300 ml pressure-resistant glass autoclave were charged 10 g of isobutylene, 10 g of 1-butene, 50 g of sulfuric acid and 50 g of water, and the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour. As a result, isobutylene was hydrated to form tert-butanol with the conversion of 90% and the selectivity to tert-butanol of 92%. At the same time, diisobutylene and the trimer of isobutylene were produced at a yield of 2% and 6%, respectively, and 1-butene was hydrated to form sec-butanol at a yield of 4%.
[Compound]
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
50 g
Type
reactant
Reaction Step One
Name
Quantity
50 g
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3].C=CCC.S(=O)(=O)(O)O.O.[C:15](O)([CH3:18])([CH3:17])[CH3:16]>>[CH3:4][C:2]([CH2:3][C:15]([CH3:18])([CH3:17])[CH3:16])=[CH2:1].[CH3:3][C:2](=[CH2:1])[CH3:4]

Inputs

Step One
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Smiles
Name
Quantity
10 g
Type
reactant
Smiles
CC(C)=C
Name
Quantity
10 g
Type
reactant
Smiles
C=CCC
Name
Quantity
50 g
Type
reactant
Smiles
S(O)(O)(=O)=O
Name
Quantity
50 g
Type
reactant
Smiles
O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
60 °C
Stirring
Type
CUSTOM
Details
the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Details
Reaction Time
1 h
Name
Type
product
Smiles
CC(=C)CC(C)(C)C
Name
Type
product
Smiles
CC(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

Into a 300 ml pressure-resistant glass autoclave were charged 10 g of isobutylene, 10 g of 1-butene, 50 g of sulfuric acid and 50 g of water, and the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour. As a result, isobutylene was hydrated to form tert-butanol with the conversion of 90% and the selectivity to tert-butanol of 92%. At the same time, diisobutylene and the trimer of isobutylene were produced at a yield of 2% and 6%, respectively, and 1-butene was hydrated to form sec-butanol at a yield of 4%.
[Compound]
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
50 g
Type
reactant
Reaction Step One
Name
Quantity
50 g
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3].C=CCC.S(=O)(=O)(O)O.O.[C:15](O)([CH3:18])([CH3:17])[CH3:16]>>[CH3:4][C:2]([CH2:3][C:15]([CH3:18])([CH3:17])[CH3:16])=[CH2:1].[CH3:3][C:2](=[CH2:1])[CH3:4]

Inputs

Step One
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Smiles
Name
Quantity
10 g
Type
reactant
Smiles
CC(C)=C
Name
Quantity
10 g
Type
reactant
Smiles
C=CCC
Name
Quantity
50 g
Type
reactant
Smiles
S(O)(O)(=O)=O
Name
Quantity
50 g
Type
reactant
Smiles
O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
60 °C
Stirring
Type
CUSTOM
Details
the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Details
Reaction Time
1 h
Name
Type
product
Smiles
CC(=C)CC(C)(C)C
Name
Type
product
Smiles
CC(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

Into a 300 ml pressure-resistant glass autoclave were charged 10 g of isobutylene, 10 g of 1-butene, 50 g of sulfuric acid and 50 g of water, and the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour. As a result, isobutylene was hydrated to form tert-butanol with the conversion of 90% and the selectivity to tert-butanol of 92%. At the same time, diisobutylene and the trimer of isobutylene were produced at a yield of 2% and 6%, respectively, and 1-butene was hydrated to form sec-butanol at a yield of 4%.
[Compound]
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
50 g
Type
reactant
Reaction Step One
Name
Quantity
50 g
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3].C=CCC.S(=O)(=O)(O)O.O.[C:15](O)([CH3:18])([CH3:17])[CH3:16]>>[CH3:4][C:2]([CH2:3][C:15]([CH3:18])([CH3:17])[CH3:16])=[CH2:1].[CH3:3][C:2](=[CH2:1])[CH3:4]

Inputs

Step One
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Smiles
Name
Quantity
10 g
Type
reactant
Smiles
CC(C)=C
Name
Quantity
10 g
Type
reactant
Smiles
C=CCC
Name
Quantity
50 g
Type
reactant
Smiles
S(O)(O)(=O)=O
Name
Quantity
50 g
Type
reactant
Smiles
O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
60 °C
Stirring
Type
CUSTOM
Details
the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Details
Reaction Time
1 h
Name
Type
product
Smiles
CC(=C)CC(C)(C)C
Name
Type
product
Smiles
CC(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

Into a 300 ml pressure-resistant glass autoclave were charged 10 g of isobutylene, 10 g of 1-butene, 50 g of sulfuric acid and 50 g of water, and the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour. As a result, isobutylene was hydrated to form tert-butanol with the conversion of 90% and the selectivity to tert-butanol of 92%. At the same time, diisobutylene and the trimer of isobutylene were produced at a yield of 2% and 6%, respectively, and 1-butene was hydrated to form sec-butanol at a yield of 4%.
[Compound]
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
50 g
Type
reactant
Reaction Step One
Name
Quantity
50 g
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH3:1][C:2](=[CH2:4])[CH3:3].C=CCC.S(=O)(=O)(O)O.O.[C:15](O)([CH3:18])([CH3:17])[CH3:16]>>[CH3:4][C:2]([CH2:3][C:15]([CH3:18])([CH3:17])[CH3:16])=[CH2:1].[CH3:3][C:2](=[CH2:1])[CH3:4]

Inputs

Step One
Name
pressure-resistant glass
Quantity
300 mL
Type
reactant
Smiles
Name
Quantity
10 g
Type
reactant
Smiles
CC(C)=C
Name
Quantity
10 g
Type
reactant
Smiles
C=CCC
Name
Quantity
50 g
Type
reactant
Smiles
S(O)(O)(=O)=O
Name
Quantity
50 g
Type
reactant
Smiles
O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)=C
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)(C)O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
60 °C
Stirring
Type
CUSTOM
Details
the mixture was stirred at 60° C. at a pressure of 8.5 atms for one hour
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Details
Reaction Time
1 h
Name
Type
product
Smiles
CC(=C)CC(C)(C)C
Name
Type
product
Smiles
CC(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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