chempirical

Isobutyl benzoate

C11H14O2CAS 120-50-3178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Density
1.023 g/mL (at 23 °C)
Boiling point
242 °C
logP
2.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
120-50-3
SMILES
CC(C)COC(=O)c1ccccc1
InChIKey
KYZHGEFMXZOSJN-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-methylpropyl ester
  • Benzoic acid, isobutyl ester
  • 2-Methylpropyl benzoate
  • Benzoic acid iso-butyl ester
  • NSC 6580

Work with Isobutyl 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

Diisobutyl phthalate84-69-571 % similar Isoamyl benzoate94-46-270 % similar Isobutylparaben4247-02-368 % similar Isobutyl P-aminobenzoate94-14-468 % similar Glyceryl tribenzoate614-33-564 % similar Propyl benzoate2315-68-661 % similar Isobutyl anthranilate7779-77-359 % similar Isobutyl salicylate87-19-459 % similar

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

Same formula

Benzyl isobutyrate103-28-6 Benzyl butyrate103-37-7 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7 Ethyl p-tolylacetate14062-19-2

Elsewhere

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