Isopropyl benzoate
Properties
- Molecular formula
- C10H12O2
- Molar mass
- 164.20 g/mol
- Exact mass
- 164.0837 Da
- Density
- 1.005–1.011 g/mL
- Boiling point
- 216 °C
- logP
- 2.25Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H317 May cause an allergic skin reaction19% of notifiers
Aggregated from 659 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501
Identifiers
CAS number
939-48-0SMILES
CC(C)OC(=O)c1ccccc1InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-NInChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Benzoic acid, 1-methylethyl ester
- Benzoic acid, isopropyl ester
- Benzoic acid iso-propyl ester
- 1-Methylethyl benzoate
Work with Isopropyl 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
Diisopropyl phthalate605-45-868 % similar
Propan-2-yl 4-aminobenzoate18144-43-965 % similar
Isopropylparaben4191-73-565 % similar
1-(1-Methylethyl) 3-boronobenzoate342002-80-657 % similar
Isopropyl salicylate607-85-256 % similar
Benzoic anhydride93-97-056 % similar
Benzoyl peroxide94-36-056 % similar
Methyl benzoate93-58-355 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.