chempirical

Octyl benzoate

C15H22O2CAS 94-50-8234.34 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C15H22O2
Molar mass
234.34 g/mol
Exact mass
234.1620 Da
Density
0.9614 g/mL (at 20 °C)
Boiling point
182–183 °C (at 21 Torr)
logP
4.20Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8

Identifiers

CAS number
94-50-8
SMILES
CCCCCCCCOC(=O)c1ccccc1
InChIKey
VECVSKFWRQYTAL-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzoic acid, octyl ester
  • n-Octyl benzoate
  • 1-Octyl benzoate
  • Octyl alcohol, benzoate
  • NSC 21846
  • Dena PF 681
  • Benzoic acid 1-octanyl ester
  • Caprylyl benzoate

Work with Octyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexyl benzoate6789-88-4100 % similar Pentyl benzoate2049-96-997 % similar Butyl benzoate136-60-787 % similar Propyl benzoate2315-68-675 % similar Di-N-octyl phthalate117-84-074 % similar Diheptyl phthalate3648-21-374 % similar Dihexyl phthalate84-75-374 % similar Dinonyl 1,2-benzenedicarboxylate84-76-474 % similar

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

Same formula

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-0 3,5-Bis(1,1-dimethylethyl)benzoic acid16225-26-6 2-Methyl-2-adamantyl methacrylate177080-67-0 Curcumenol19431-84-6 4-(Octyloxy)benzaldehyde24083-13-4 Valerenic acid3569-10-6 4-Octylbenzoic acid3575-31-3 3,5-Di-tert-butylsalicylaldehyde37942-07-7

Elsewhere

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