Basic information
- CAS
93156-64-0- Standard SMILES
CC(C)CCCC(CC(=O)O)Cc1ccccc1- InChIKey
FJFYUNDWOMHNIM-UHFFFAOYSA-N- Molecular formula
- C16H24O2
- Average molar mass
- 248.36 g/mol
- Monoisotopic mass
- 248.17763
Names & identifiers
- Preferred name
- 3-Benzyl-7-methyloctanoic acid
- IUPAC
- 3-benzyl-7-methyloctanoic acid
- English name
- 3-benzyl-7-methyl-octanoic acid
- Molecular formula
- C16H24O2
- Molecular weight
- 248.36
Names & synonyms
3-Benzyl-7-methyloctanoic acid93156-64-0DTXSID10918642RefChem:1067395DTXCID601347588BRN 3295593OCTANOIC ACID, 3-BENZYL-7-METHYL-4-09-00-01973 (Beilstein Handbook Reference)3-benzyl-7-methyl-octanoic acidBenzenebutanoic acid, β-(4-methylpentyl)-
Database identifiers
- CAS
93156-64-0- PubChem CID
- 56572
- DTXSID
DTXSID10918642- Nikkaji
- J65.647J
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 367.6 · 367.6±11.0 °C(Predicted)
- Density
- 0.994 · 0.994±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…