2-Phenylbutyric acid

C10H12O2CAS 90-27-7164.20 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
1.066 g/mL (at 26 °C)
Melting point
47.5 °C
Boiling point
271 °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 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
90-27-7
SMILES
CCC(C(=O)O)c1ccccc1
InChIKey
OFJWFSNDPCAWDK-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

13 names · show all
  • Benzeneacetic acid, α-ethyl-
  • Butyric acid, 2-phenyl-
  • α-Ethylbenzeneacetic acid
  • α-Ethyl-α-toluic acid
  • α-Phenylbutyric acid
  • 2-Phenylbutanoic acid
  • α-Ethylphenylacetic acid
  • (±)-α-Phenylbutyric acid
  • (±)-2-Phenylbutyric acid
  • (±)-α-Ethylphenylacetic acid
  • (±)-2-Phenylbutanoic acid
  • (RS)-2-Phenylbutanoic acid
  • NSC 1860

Work with 2-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-2-Phenylbutyric acid938-79-4Defined stereoisomer

Similar compounds

Tropic acid529-64-666 % similar (+)-Phenylsuccinic acid4036-30-062 % similar (R)-(-)-Phenylsuccinic acid46292-93-762 % similar Phenylsuccinic acid635-51-862 % similar α-Ethyl-4-nitrobenzeneacetic acid7463-53-859 % similar 1,2-Diphenylbutan-1-one16282-16-959 % similar α-Ethylbenzeneacetyl chloride36854-57-659 % similar 2-Phenylbutanamide90-26-659 % 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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