Sodium phenylbutyrate

C10H11NaO2CAS 1716-12-7186.19 g/mol

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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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1716-12-7
SMILES
[O-]C(=O)CCCc1ccccc1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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

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.

4-Phenylbutyric acid1821-12-1Free acid

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 Indole-3-butyric acid potassium salt60096-23-351 % similar Gamma OH502-85-250 % similar Sodium valerate6106-41-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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