chempirical

4-Phenylbutyric acid

C10H12O2CAS 1821-12-1164.20 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
Melting point
52 °C
Boiling point
290 °C
logP
2.09Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 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
1821-12-1
SMILES
O=C(O)CCCc1ccccc1
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

Weigh it out

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

Names and synonyms

10 names
  • Benzenebutanoic acid
  • Butyric acid, 4-phenyl-
  • Butyric acid, γ-phenyl-
  • Benzenebutyric acid
  • γ-Phenylbutyric acid
  • 4-Phenylbutanoic acid
  • ω-Phenylbutanoic acid
  • γ-Phenylbutanoic acid
  • 4-Phenyl-n-butyric acid
  • NSC 295

Reactions

Work with 4-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

Benzenepentanoic acid2270-20-488 % similar 8-Phenyloctanoic acid26547-51-385 % similar Benzenepentadecanoic acid40228-93-185 % similar 4-Hydroxybenzenebutanoic acid7021-11-669 % similar 4-Methylbenzenebutanoic acid4521-22-667 % similar 4-(4-Fluorophenyl)butanoic acid589-06-067 % similar Phenylacetic acid103-82-263 % similar 1,4-Benzenedipropanoic acid4251-21-262 % 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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