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molecular formula C4H8O<br>C4H8O<br>(CH3)2CHCHO B047883 Isobutyraldehyde CAS No. 78-84-2

Isobutyraldehyde

Cat. No. B047883
M. Wt: 72.11 g/mol
InChI Key: AMIMRNSIRUDHCM-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US04146520

Procedure details

Optionally, the polyaminoamide-polyaminoimidazoline mixtures described above, which are to be used according to the present invention, can be reacted with common ketones such as acetone, methyl-ethyl ketone, di-ethyl ketone, methyl-isobutyl ketone, cyclohexanone, cyclopentanone, di-isobutyl ketone, 3,3,5-trimethyl cyclohexanone, or methyl-phenyl ketone, or with aldehydes such as acetaldehyde, butyraldehyde, isobutyraldehyde, or benzaldehyde to form the corresponding Schiff bases or enamines.
[Compound]
Name
ketones
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
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0 (± 1) mol
Type
reactant
Reaction Step One
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0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One

Identifiers

REACTION_CXSMILES
[C:1]1(=[O:7])CCCC[CH2:2]1.[C:8]1(=[O:13])C[CH2:11][CH2:10][CH2:9]1.C(C(CC(C)C)=O)C(C)C.CC1(C)CC(C)CC(=O)C1.C[C:35]([C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1)=[O:36]>CC(CC(C)C)=O.C(C(CC)=O)C.CC(CC)=O.CC(C)=O>[CH:1](=[O:7])[CH3:2].[CH:8](=[O:13])[CH2:9][CH2:10][CH3:11].[CH:35](=[O:36])[CH:37]([CH3:42])[CH3:38].[CH:35](=[O:36])[C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1

Inputs

Step One
Name
ketones
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1(CCCCC1)=O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1(CCCC1)=O
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(C)C)C(=O)CC(C)C
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC1(CC(CC(C1)C)=O)C
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(=O)C1=CC=CC=C1
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CC(=O)CC(C)C
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)C(=O)CC
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CC(=O)CC
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CC(=O)C

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
C(C)=O
Name
Type
product
Smiles
C(CCC)=O
Name
Type
product
Smiles
C(C(C)C)=O
Name
Type
product
Smiles
C(C1=CC=CC=C1)=O
Name
Type
product
Smiles

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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