Isoamyl benzoate
Properties
- Molecular formula
- C12H16O2
- Molar mass
- 192.26 g/mol
- Exact mass
- 192.1150 Da
- Density
- 0.984–0.992 g/mL
- Boiling point
- 261 °C
- logP
- 2.89Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 4
Hazards
- H411 Toxic to aquatic life with long lasting effects11.2% of notifiers
Aggregated from 98 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P273, P391, P501
Identifiers
CAS number
94-46-2SMILES
CC(C)CCOC(=O)c1ccccc1InChIKey
MLLAPOCBLWUFAP-UHFFFAOYSA-NInChI
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 1-Butanol, 3-methyl-, 1-benzoate
- Isopentyl alcohol, benzoate
- 1-Butanol, 3-methyl-, benzoate
- iso-Amyl benzoate
- Isopentyl benzoate
- 3-Methylbutyl benzoate
- iso-Pentyl benzoate
- NSC 9284
Work with Isoamyl benzoate
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 benzoate120-50-370 % similar
Isoamyl 4-N,N-dimethylaminobenzoate21245-01-266 % similar
Phenylethyl benzoate94-47-364 % similar
Propyl benzoate2315-68-662 % similar
Isoamyl salicylate87-20-762 % similar
Di-O-benzoyldiethylene glycol120-55-861 % similar
Diisodecyl phthalate26761-40-061 % similar
Diisooctyl phthalate27554-26-361 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.