Summary

IMPPAT Phytochemical identifier: IMPHY010887

Phytochemical name: Thymol acetate

Synonymous chemical names:
thymol acetate, thymyl acetate, thymyl acetate, thymyl acetate*

External chemical identifiers:
CID:68252, ChEMBL:CHEMBL3343661, ChEBI:9583, ZINC:ZINC000000899536, FDASRS:6I29126I5V, SureChEMBL:SCHEMBL250091, MolPort-006-111-628

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Chemical structure information

SMILES:
CC(=O)Oc1cc(C)ccc1C(C)C

InChI:
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

InChIKey:
WFMIUXMJJBBOGJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)OcccC)ccc6CC)C

Functional groups:
cOC(C)=O

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.058

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Chemical structure download