chempirical

Isopropyl benzoate

C10H12O2CAS 939-48-0164.20 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H12O2
Molar mass
164.20 g/mol
Exact mass
164.0837 Da
Boiling point
216 °C
logP
2.25Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
939-48-0
SMILES
CC(C)OC(=O)c1ccccc1
InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

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 Isopropylparaben4191-73-565 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-657 % similar Isopropyl salicylate607-85-256 % similar Benzoyl peroxide94-36-056 % similar Methyl benzoate93-58-355 % similar Isobutyl benzoate120-50-355 % similar (+)-Dibenzoyltartaric acid17026-42-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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