Basic information
- CAS
7315-68-6- Standard SMILES
CC(CC(=O)O)Cc1ccccc1- InChIKey
CJBVVZBGGFKPDA-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- beta-Methylbenzenebutanoic acid
- IUPAC
- 3-methyl-4-phenylbutanoic acid
- English name
- β-Methylbenzenebutyric acid
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
7315-68-6beta-Methylbenzenebutanoic acidRefChem:10797003-Methyl-4-phenylbutanoic acid3-Methyl-4-phenyl-butyric acidButyric acid, 3-methyl-4-phenyl-BRN 1948186Benzenebutanoic acid, .beta.-methyl-4-09-00-01870 (Beilstein Handbook Reference)SCHEMBL750878SCHEMBL7670018SCHEMBL15524979
Show more names
β-Methylbenzenebutanoic acid3-Methyl-4-phenylbutyric acidβ-Benzyl-β-methylpropionic acidBenzenebutanoic acid, β-methyl-3-methyl-4-phenylbutanoic acid3-methyl-4-phenylbutanoic acid
DTXSID809938853-Methyl-4-phenylbutanoic acid #(+)-3-methyl-4-phenylbutanoic acidAKOS017337418.beta.-Benzyl-.beta.-methylpropionic acidEN300-1861020
Database identifiers
- CAS
7315-68-6- PubChem CID
- 23739
- DTXSID
DTXSID80993885- Nikkaji
- J77.609B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
北京博恩康达医药科技有限公司13261021908 · [email protected]
Related reactions
2 records
Compound notes
Loading…