chempirical

Benzyl isobutyrate

C11H14O2CAS 103-28-6178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Boiling point
229 °C
logP
2.39Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
103-28-6
SMILES
CC(C)C(=O)OCc1ccccc1
InChIKey
UIKJRDSCEYGECG-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Weigh it out

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

Names and synonyms

8 names
  • Propanoic acid, 2-methyl-, phenylmethyl ester
  • Isobutyric acid, benzyl ester
  • Benzyl 2-methylpropionate
  • Benzyl isobutanoate
  • Phenylmethyl 2-methylpropanoate
  • NSC 406201
  • NSC 46112
  • Benzyl 2-methylpropanoate

Work with Benzyl isobutyrate

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

2-Phenylethyl isobutyrate103-48-074 % similar Alanine benzyl ester hydrochloride5557-83-562 % similar Phenoxyethyl isobutyrate103-60-658 % similar Piperonyl isobutyrate5461-08-556 % similar Benzyl isovalerate103-38-856 % similar Cinnamyl isobutyrate103-59-355 % similar Bis(phenylmethyl) carbonate3459-92-555 % similar Dibenzyl oxalate7579-36-455 % similar

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

Same formula

Benzyl butyrate103-37-7 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

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