Benzyl 2-methyl-3-oxobutanoate
Basic information
- CAS
37526-93-5- Standard SMILES
CC(=O)C(C)C(=O)OCc1ccccc1- InChIKey
OKNHVWOSKITDKX-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Overview
Benzyl 2-methyl-3-oxobutanoate is a benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol. It is a fatty acid ester, a beta-ketoester, a methyl ketone and a benzyl ester. It is functionally related to a 2-methylacetoacetic acid.
Names & identifiers
- Preferred name
- Benzyl 2-methyl-3-oxobutanoate
- IUPAC
- benzyl 2-methyl-3-oxobutanoate
Names & synonyms
Benzyl 2-methyl-3-oxobutanoate37526-93-5CHEBI:16079DTXSID90331476RefChem:1079417DTXCID90282570Benzyl 2-methylacetoacetateC04000SCHEMBL2928989OKNHVWOSKITDKX-UHFFFAOYSA-NBENZYL-2-METHYL-3-OXOBUTANOATE2-methyl-3-oxo-butanoic acid benzyl ester
Show more names
Q27098368
Database identifiers
- CAS
37526-93-5- PubChem CID
- 440192
- DTXSID
DTXSID90331476- ChEBI
CHEBI:16079- Nikkaji
- J756.968H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Related reactions
2 records
Compound notes
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