chempirical

Hexyl benzoate

C13H18O2CAS 6789-88-4206.29 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H18O2
Molar mass
206.29 g/mol
Exact mass
206.1307 Da
Density
0.971 g/mL (at 25 °C)
Boiling point
272 °C (at 770 Torr)
logP
3.42Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
6789-88-4
SMILES
CCCCCCOC(=O)c1ccccc1
InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

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

Names and synonyms

4 names
  • Benzoic acid, hexyl ester
  • n-Hexyl benzoate
  • 1-Hexyl benzoate
  • Hexyl alcohol, benzoate

Work with Hexyl 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

Octyl benzoate94-50-8100 % 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

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 1-(4-Hydroxyphenyl)-1-heptanone14392-72-4 Ibuprofen15687-27-1 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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