3-Phenylbutyric acid

C10H12O2CAS 4593-90-2164.20 g/mol

Open in Covalent MOL file
OHO
Carboxylic 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

Hazards

Warning
Irritant (GHS07)

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4593-90-2
SMILES
CC(CC(=O)O)c1ccccc1
InChIKey
ZZEWMYILWXCRHZ-UHFFFAOYSA-N
InChI
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-Phenylbutyrophenone1533-20-661 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-861 % similar DL-β-Phenylalanine614-19-761 % similar (+)-Phenylsuccinic acid4036-30-059 % similar (R)-(-)-Phenylsuccinic acid46292-93-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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