Phenylethyl 2-methylbutyrate
Properties
- Molecular formula
- C13H18O2
- Molar mass
- 206.28 g/mol
- Exact mass
- 206.1307 Da
- Density
- 0.974–0.98 g/mL
- Boiling point
- 230 °C
- logP
- 2.82Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 5
Hazards
Not classified as hazardous under GHS by 262 ECHA notifiers. Aggregated from 262 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
24817-51-4SMILES
CCC(C)C(=O)OCCc1ccccc1InChIKey
KVKKTLBBYFABAZ-UHFFFAOYSA-NInChI
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Butanoic acid, 2-methyl-, 2-phenylethyl ester
- Butyric acid, 2-methyl-, phenethyl ester
- Phenethyl 2-methylbutyrate
- β-Phenylethyl 2-methylbutyrate
- 2-Phenylethyl 2-methylbutyrate
- 2-Phenylethyl 2-methylbutanoate
- Phenylethyl 2-methylbutanoate
Work with Phenylethyl 2-methylbutyrate
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 isobutyrate103-48-066 % similar
Butyl 2-methyl butyrate15706-73-757 % similar
Ethyl 2-methylbutanoate7452-79-154 % similar
Hexyl 2-methylbutanoate10032-15-254 % similar
2-Phenethyl propionate122-70-353 % similar
Phenethyl acetate103-45-751 % similar
cis-3-Hexenyl 2-methylbutanoate53398-85-951 % similar
2-Phenylethyl butanoate103-52-650 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.