4-(3-Oxobutyl)phenyl 2-methylbutyrate
Basic information
- CAS
84812-73-7- Standard SMILES
CCC(C)C(=O)Oc1ccc(CCC(C)=O)cc1- InChIKey
DTINVFQEAGADMV-UHFFFAOYSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Names & identifiers
- Preferred name
- 4-(3-Oxobutyl)phenyl 2-methylbutyrate
- IUPAC
- [4-(3-oxobutyl)phenyl] 2-methylbutanoate
- English name
- 4-(3-oxobutyl)phenyl 2-methylbutyrate
- Molecular formula
- C15H20O3
- Molecular weight
- 248.3175
Names & synonyms
4-(3-Oxobutyl)phenyl 2-methylbutyrate84812-73-7EINECS 284-217-84-(3-OXOBUTYL)PHENYL 2-METHYLBUTANOATEDTINVFQEAGADMV-UHFFFAOYSA-NDTXSID501005107NS00062592[4-(3-oxobutyl)phenyl] 2-methylbutanoate2-Methylbutanoic acid 4-(3-oxobutyl)phenyl ester
Database identifiers
- CAS
84812-73-7- PubChem CID
- 3020149
- DTXSID
DTXSID501005107- EC Number
- 284-217-8
- Nikkaji
- J309.477D
Properties
Computed structural properties
- XLogP
- 3
- 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
- 277
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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