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molecular formula C4H6O<br>CH3CH=CHCHO<br>C4H6O<br>CH2=C(CH3)CHO<br>C4H6O B123484 Methacrolein CAS No. 78-85-3

Methacrolein

Cat. No. B123484
M. Wt: 70.09 g/mol
InChI Key: STNJBCKSHOAVAJ-UHFFFAOYSA-N
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Patent
US06031065

Procedure details

In order to take advantage of the combustion step, the naphthalate diester is selected to produce an appropriate alcohol byproduct that has a volatility comparable to or greater than that of water. There are several ways of expressing this selection. As a first, the naphthalene diester can be selected on the basis of being one that will produce an alcohol byproduct that is selected form the group consisting of methanol (CH3OH, b.p. 64.5° C.), ethanol (CH3CH2OH; b.p. 64.5° C.), propanol (CH3CH2CH3OH; b.p. 78.3° C.), and isopropanol (CH3CHOHCH3 ; 82.5° C.), all of which have boiling points less than that of water and thus the appropriate volatility. Other possible alcohol byproducts that define qualifying naphthalene diesters, include secondary butanol (CH3CH2CHOHCH3 ; b.p. 99.5° C.) and tertbutanol ((CH3)3COH; b.p. 83° C.). Naphthalene diesters that produce isobutenal ((CH3)2CHCH2OH; b.p. 108° C.) and tertpentanol (CH3CH2C(OH)(CH3)2 ; b.p. 102° C.) are also candidates although their boiling points slightly exceed that of water at atmospheric pressure.
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
[Compound]
Name
alcohol
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
[Compound]
Name
naphthalene diesters
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Six

Identifiers

REACTION_CXSMILES
CO.[CH2:3](O)[CH3:4].[CH2:6]([OH:9])[CH2:7][CH3:8].[CH:10]([OH:13])([CH3:12])[CH3:11]>C(O)(C)(C)C.C(O)(CC)C.O>[CH:6](=[O:9])[C:7]([CH3:3])=[CH2:8].[C:10]([OH:13])([CH2:3][CH3:4])([CH3:12])[CH3:11]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)(CC)O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CO
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CC)O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)O
Step Four
Name
alcohol
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Five
Name
naphthalene diesters
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Six
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)(C)(C)O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

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

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
US06031065

Procedure details

In order to take advantage of the combustion step, the naphthalate diester is selected to produce an appropriate alcohol byproduct that has a volatility comparable to or greater than that of water. There are several ways of expressing this selection. As a first, the naphthalene diester can be selected on the basis of being one that will produce an alcohol byproduct that is selected form the group consisting of methanol (CH3OH, b.p. 64.5° C.), ethanol (CH3CH2OH; b.p. 64.5° C.), propanol (CH3CH2CH3OH; b.p. 78.3° C.), and isopropanol (CH3CHOHCH3 ; 82.5° C.), all of which have boiling points less than that of water and thus the appropriate volatility. Other possible alcohol byproducts that define qualifying naphthalene diesters, include secondary butanol (CH3CH2CHOHCH3 ; b.p. 99.5° C.) and tertbutanol ((CH3)3COH; b.p. 83° C.). Naphthalene diesters that produce isobutenal ((CH3)2CHCH2OH; b.p. 108° C.) and tertpentanol (CH3CH2C(OH)(CH3)2 ; b.p. 102° C.) are also candidates although their boiling points slightly exceed that of water at atmospheric pressure.
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
[Compound]
Name
alcohol
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
[Compound]
Name
naphthalene diesters
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Six

Identifiers

REACTION_CXSMILES
CO.[CH2:3](O)[CH3:4].[CH2:6]([OH:9])[CH2:7][CH3:8].[CH:10]([OH:13])([CH3:12])[CH3:11]>C(O)(C)(C)C.C(O)(CC)C.O>[CH:6](=[O:9])[C:7]([CH3:3])=[CH2:8].[C:10]([OH:13])([CH2:3][CH3:4])([CH3:12])[CH3:11]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)(CC)O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CO
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CC)O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)(C)O
Step Four
Name
alcohol
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Five
Name
naphthalene diesters
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Six
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)(C)(C)O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

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

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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