Isoamyl phenylacetate
Properties
- Molecular formula
- C13H18O2
- Molar mass
- 206.28 g/mol
- Exact mass
- 206.1307 Da
- Density
- 0.9267 g/mL (at 16 °C)
- Boiling point
- 250–251 °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 1,646 ECHA notifiers. Aggregated from 1,646 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
102-19-2SMILES
CC(C)CCOC(=O)Cc1ccccc1InChIKey
QWBQBUWZZBUFHN-UHFFFAOYSA-NInChI
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/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
8 names
- Benzeneacetic acid, 3-methylbutyl ester
- Acetic acid, phenyl-, isopentyl ester
- Isopentyl alcohol, phenylacetate
- Isopentyl phenylacetate
- Phenylacetic acid, isopentyl ester
- NSC 60582
- 3-Methylbutyl phenylacetate
- 3-Methylbutyl 2-phenylacetate
Work with Isoamyl phenylacetate
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
Isobutyl phenylacetate102-13-671 % similar
Phenylethyl phenylacetate102-20-570 % similar
Butyl phenylacetate122-43-061 % similar
Pentyl benzeneacetate5137-52-059 % similar
Ethyl phenylacetate101-97-358 % similar
Isoamyl benzoate94-46-258 % similar
Benzyl phenylacetate102-16-957 % similar
cis-3-Hexenyl phenylacetate42436-07-755 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.