Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000763

Phytochemical name: Linalyl propionate

Synonymous chemical names:
linalylpropionate, linalyl propanoate c, Linalyl propionate, linalyl propionate, linalyl propanoate

External chemical identifiers:
CID:CID_61098, ChEMBL:CHEMBL3186660, ChEBI:CHEBI:174062, FDASRS:BI845A018T, SureChEMBL:SCHEMBL538489, MolPort-002-507-363

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Chemical structure information

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

InChI:
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

InChIKey:
WAQIIHCCEMGYKP-UHFFFAOYSA-N

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

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

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006912

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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: 2.192

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Chemical structure download