Basic information
- CAS
6830-12-2- Standard SMILES
CCCC(C)OC(=O)CC(C)=O- InChIKey
WWEDSTVSBCEXAD-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Pentan-2-yl 3-oxobutanoate
- IUPAC
- pentan-2-yl 3-oxobutanoate
- English name
- Acetoacetic acid 1-methylbutyl ester
- Molecular weight
- 0
Names & synonyms
pentan-2-yl 3-oxobutanoate6830-12-2Butanoic acid, 3-oxo-, 1-methylbutyl esterPropylacetessigester1-Methylbutyl acetoacetate1-Methylbutyl 3-oxobutanoate #SCHEMBL29190726DTXSID80337063WWEDSTVSBCEXAD-UHFFFAOYSA-NAcetoacetic acid pentan-2-yl esterAcetoacetic acid 1-methylbutyl ester
Database identifiers
- CAS
6830-12-2- PubChem CID
- 538293
- DTXSID
DTXSID80337063- Nikkaji
- J207.933J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- LogP
- 2.126 · 2.126 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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