3-Phenylbutyric acid
Properties
- Molecular formula
- C10H12O2
- Molar mass
- 164.20 g/mol
- Exact mass
- 164.0837 Da
- Density
- 1.067 g/mL (at 16.2 °C)
- Melting point
- 37–39 °C
- Boiling point
- 172–710 °C
- logP
- 2.26Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 3
Identifiers
CAS number
4593-90-2SMILES
CC(CC(=O)O)c1ccccc1InChIKey
ZZEWMYILWXCRHZ-UHFFFAOYSA-NInChI
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Benzenepropanoic acid, β-methyl-
- Hydrocinnamic acid, β-methyl-
- β-Methylbenzenepropanoic acid
- β-Methylhydrocinnamic acid
- 3-Phenylbutanoic acid
- β-Phenylbutyric acid
- (±)-β-Phenylbutyric acid
- (±)-3-Phenylbutyric acid
- (RS)-3-Phenylbutanoic acid
- NSC 177801
- NSC 67346
Work with 3-Phenylbutyric acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3-Phenylglutaric acid4165-96-267 % similar
Diphenylpropionic acid606-83-767 % similar
(+)-3-Amino-3-phenylpropanoic acid13921-90-961 % similar
(-)-3-Amino-3-phenylpropanoic acid40856-44-861 % similar
(+)-Phenylsuccinic acid4036-30-059 % similar
Phenibut1078-21-357 % similar
(3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-356 % similar
2-[(Diphenylmethyl)thio]acetic acid63547-22-853 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds