chempirical

Sodium phenylbutyrate

C10H11NaO2CAS 1716-12-7186.19 g/mol

Open in Covalent MOL file
O−ONa+
Carboxylic acid

Properties

Molecular formula
C10H11NaO2
Molar mass
186.19 g/mol
Exact mass
186.0657 Da
logP
1.71Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Identifiers

CAS number
1716-12-7
SMILES
[O-]C(=O)CCCc1ccccc1.[Na+]
InChIKey
SMWRDNDNSFPORN-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2.Na/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, sodium salt (1:1)
  • Butyric acid, 4-phenyl-, sodium salt
  • Benzenebutanoic acid, sodium salt
  • Sodium 4-phenylbutyrate
  • Sodium γ-phenylbutyrate
  • TriButyrate
  • Buphenyl
  • NSC 657802
  • Pheburane
  • Ammonaps

Work with Sodium phenylbutyrate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium phenylacetate114-70-569 % similar Disodium sebacate17265-14-457 % similar Potassium phenylacetate13005-36-255 % similar Disodium succinate150-90-352 % similar Sodium phenoxyacetate3598-16-151 % similar Gamma oh502-85-250 % similar Sodium valerate6106-41-850 % similar (4-Carboxybutyl)triphenylphosphonium bromide17814-85-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook