Phenylethyl isovalerate
Properties
- Molecular formula
- C13H18O2
- Molar mass
- 206.28 g/mol
- Exact mass
- 206.1307 Da
- Density
- 0.9791 g/mL (at 20 °C)
- Boiling point
- 264 °C
- logP
- 2.82Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 5
Hazards
- H411 Toxic to aquatic life with long lasting effects25.9% of notifiers
Aggregated from 440 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P273, P391, P501
Identifiers
CAS number
140-26-1SMILES
CC(C)CC(=O)OCCc1ccccc1InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-NInChI
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- Butanoic acid, 3-methyl-, 2-phenylethyl ester
- Isovaleric acid, phenethyl ester
- Phenethyl isovalerate
- Phenylethyl 3-methylbutyrate
- β-Phenylethyl isovalerate
- 2-Phenylethyl 3-methylbutanoate
- 2-Phenylethyl isovalerate
- 2-Phenylethyl 3-methylbutyrate
- NSC 21899
- Phenylethyl 3-methylbutanoate
Work with Phenylethyl isovalerate
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
Benzyl isovalerate103-38-876 % similar
2-Phenethyl propionate122-70-365 % similar
Phenylethyl phenylacetate102-20-564 % similar
2-Phenylethyl butanoate103-52-661 % similar
Isoamyl isovalerate659-70-158 % similar
Cinnamyl isovalerate140-27-257 % similar
Isobutyl phenylacetate102-13-657 % similar
2-Phenylethyl isobutyrate103-48-056 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.