Summary

IMPPAT Phytochemical identifier: IMPHY015484

Phytochemical name: Amyl salicylate

Synonymous chemical names:
amyl salicylate, pentyl salicylate

External chemical identifiers:
CID:16299, ChEBI:88386, ZINC:ZINC000001677092, FDASRS:VZO9C30208, SureChEMBL:SCHEMBL88285

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Chemical structure information

SMILES:
CCCCCOC(=O)c1ccccc1O

InChI:
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

InChIKey:
RANVDUNFZBMTBK-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=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: 0.022

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Chemical structure download