chempirical

Hexyl salicylate

C13H18O3CAS 6259-76-3222.28 g/mol

Open in Covalent MOL file
OOHO
EsterPhenol

Properties

Molecular formula
C13H18O3
Molar mass
222.28 g/mol
Exact mass
222.1256 Da
logP
3.13Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Identifiers

CAS number
6259-76-3
SMILES
CCCCCCOC(=O)c1ccccc1O
InChIKey
DUKPKQFHJQGTGU-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-hydroxy-, hexyl ester
  • Salicylic acid, hexyl ester
  • n-Hexyl salicylate
  • 1-Hexyl salicylate
  • Hexyl 2-hydroxybenzoate

Work with Hexyl salicylate

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

N-Octyl salicylate6969-49-9100 % similar Amyl salicylate2050-08-097 % similar Butyl salicylate2052-14-489 % similar Propyl salicylate607-90-978 % similar Di-N-octyl phthalate117-84-078 % similar Diheptyl phthalate3648-21-378 % similar Dihexyl phthalate84-75-378 % similar Dinonyl 1,2-benzenedicarboxylate84-76-478 % similar

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

Same formula

Hexyl 4-hydroxybenzoate1083-27-8 4-(Hexyloxy)benzoic acid1142-39-8 1,1-Diethoxy-3-phenyl-2-propanone19256-31-6 3-Hydroxy-1-adamantyl acrylate216581-76-9 3,5-Diisopropylsalicylic acid2215-21-6

Elsewhere

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