chempirical

Benzyl butyrate

C11H14O2CAS 103-37-7178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Density
1.016 g/mL (at 17.5 °C)
Boiling point
239 °C
logP
2.53Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
103-37-7
SMILES
CCCC(=O)OCc1ccccc1
InChIKey
VONGZNXBKCOUHB-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Butanoic acid, phenylmethyl ester
  • Butyric acid, benzyl ester
  • Benzyl n-butyrate
  • Benzyl butanoate
  • Phenylmethyl butanoate
  • NSC 8073
  • Phenylmethyl butyrate

Work with Benzyl butyrate

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

Dibenzyl succinate103-43-576 % similar 2-Phenylethyl butanoate103-52-673 % similar Benzyl propionate122-63-469 % similar Dibenzyl malonate15014-25-265 % similar Benzyl phenylacetate102-16-963 % similar Phenylmethyl 2-chloroacetate140-18-159 % similar Benzyl bromoacetate5437-45-659 % similar Benzyl isovalerate103-38-858 % similar

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

Same formula

Benzyl isobutyrate103-28-6 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7 Ethyl p-tolylacetate14062-19-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook