4-(3-Oxobutyl)phenyl isovalerate
Basic information
- CAS
84812-71-5- Standard SMILES
CC(=O)CCc1ccc(OC(=O)CC(C)C)cc1- InChIKey
TXFRWSBGEBFNFP-UHFFFAOYSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Names & identifiers
- Preferred name
- 4-(3-Oxobutyl)phenyl isovalerate
- IUPAC
- [4-(3-oxobutyl)phenyl] 3-methylbutanoate
- English name
- 4-(3-oxobutyl)phenyl isovalerate
- Molecular formula
- C15H20O3
- Molecular weight
- 248.3175
Names & synonyms
4-(3-Oxobutyl)phenyl isovalerate84812-71-5EINECS 284-215-74-(3-OXOBUTYL)PHENYL 3-METHYLBUTANOATEDTXSID60233872TXFRWSBGEBFNFP-UHFFFAOYSA-NNS000386673-Methylbutanoic acid 4-(3-oxobutyl)phenyl ester
Database identifiers
- CAS
84812-71-5- PubChem CID
- 3020147
- DTXSID
DTXSID60233872- EC Number
- 284-215-7
- Nikkaji
- J309.475H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- LogP
- 2.418 · 2.418 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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