Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000231

Phytochemical name: Linalyl acetate

Synonymous chemical names:
linalyl acetate, linalyl acetate*, Linalyl acetate, Linalool acetate, linalool and its acetate, linalyl acétate, linalool acetate, (-)-linalyl-acetate, linaloo acetate, linayl acetate, linalyl-acetate, liýnalyl acetate, linalylacetate

External chemical identifiers:
CID:CID_8294, ChEMBL:CHEMBL502773, ChEBI:CHEBI:78333, FDASRS:5K47SSQ51G, SureChEMBL:SCHEMBL58028, MolPort-001-783-102

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Chemical structure information

SMILES:
C=CC(OC(=O)C)(CCC=C(C)C)C

InChI:
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

InChIKey:
UWKAYLJWKGQEPM-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)C)))CCC=CC)C)))))C

Functional groups:
C=CC, COC(C)=O, CC=C(C)C

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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: Acyclic monoterpenoids

NP-Likeness score: 2.504

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Chemical structure download