Summary

IMPPAT Phytochemical identifier: IMPHY016698

Phytochemical name: Isoamyl salicylate

Synonymous chemical names:
isoamyl salicylate

External chemical identifiers:
CID:6874, ChEMBL:CHEMBL2260718, ChEBI:173601, ZINC:ZINC000000394966, FDASRS:M25E4ZMR0N, SureChEMBL:SCHEMBL113328, MolPort-001-790-584

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Chemical structure information

SMILES:
CC(CCOC(=O)c1ccccc1O)C

InChI:
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

InChIKey:
PMGCQNGBLMMXEW-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6O)))))))))))C

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: 0.01

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Chemical structure download