Summary

IMPPAT Phytochemical identifier: IMPHY012176

Phytochemical name: Hexyl salicylate

Synonymous chemical names:
hexyl salicylate

External chemical identifiers:
CID:22629, ChEMBL:CHEMBL495972, ChEBI:88836, ZINC:ZINC000002034026, FDASRS:8F78EY72YL, SureChEMBL:SCHEMBL113059, MolPort-001-789-436

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Chemical structure information

SMILES:
CCCCCCOC(=O)c1ccccc1O

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

InChIKey:
DUKPKQFHJQGTGU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)cccccc6O

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.087

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Chemical structure download