Summary

IMPPAT Phytochemical identifier: IMPHY009411

Phytochemical name: Hexadecyl acetate

Synonymous chemical names:
cetyl acetate, hexadecyl acetate

External chemical identifiers:
CID:12393, ChEMBL:CHEMBL137354, ChEBI:146185, ZINC:ZINC000043381999, FDASRS:4Q43814HXS, SureChEMBL:SCHEMBL118101, MolPort-003-959-129

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)C

InChI:
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3

InChIKey:
LSTDYDRCKUBPDI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCOC=O)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.373

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Chemical structure download