Summary

IMPPAT Phytochemical identifier: IMPHY015259

Phytochemical name: 2-Ethylhexyl salicylate

Synonymous chemical names:
2-ethyl hexyl salicylate, 2-ethylhexyl salicylate

External chemical identifiers:
CID:8364, ChEMBL:CHEMBL1329203, ChEBI:88639, FDASRS:4X49Y0596W, SureChEMBL:SCHEMBL39594, MolPort-002-239-441

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Chemical structure information

SMILES:
CCCCC(COC(=O)c1ccccc1O)CC

InChI:
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3

InChIKey:
FMRHJJZUHUTGKE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)cccccc6O))))))))))CC

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: 0.341

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Chemical structure download