Benzyl isobutyrate
Properties
- Molecular formula
- C11H14O2
- Molar mass
- 178.23 g/mol
- Exact mass
- 178.0994 Da
- Density
- 1–1.006 g/mL
- Boiling point
- 229 °C
- logP
- 2.39Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Not classified as hazardous under GHS by 1,670 ECHA notifiers. Aggregated from 1,670 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
103-28-6SMILES
CC(C)C(=O)OCc1ccccc1InChIKey
UIKJRDSCEYGECG-UHFFFAOYSA-NInChI
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
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
Benzyl (2S)-2-hydroxypropanoate56777-24-368 % similar
L-Tartaric acid dibenzyl ester622-00-464 % similar
Alanine benzyl ester hydrochloride5557-83-562 % similar
Benzyl 3-oxocyclobutanecarboxylate198995-91-460 % similar
L-Valine benzyl ester hydrochloride2462-34-259 % similar
Phenoxyethyl isobutyrate103-60-658 % similar
Benzyl (2S)-hydroxy(phenyl)acetate62173-99-358 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.