Summary

IMPPAT Phytochemical identifier: IMPHY015799

Phytochemical name: Linalyl butyrate

Synonymous chemical names:
linalyl butanoate, linalyl butyrate

External chemical identifiers:
CID:62321, ChEBI:171782, FDASRS:7K9F6ZOH3S, SureChEMBL:SCHEMBL310250, MolPort-003-960-019

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Chemical structure information

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

InChI:
InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3

InChIKey:
FHLGUOHLUFIAAA-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCC=CC)C)))))C=C))C

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

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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: 1.963

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Chemical structure download