Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000490

Phytochemical name: Methyl citronellate

Synonymous chemical names:
methyl citronellate, methylcitronellate, Methyl citronellate

External chemical identifiers:
CID:CID_61290, ChEMBL:CHEMBL3185204, ChEBI:CHEBI:172062, FDASRS:6J2YGF6EUY, SureChEMBL:SCHEMBL1617378

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Chemical structure information

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

InChI:
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3

InChIKey:
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCC=CC)C)))))C

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

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT001084, MSBNK-EPA-ENTACT_AGILENT001085

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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: 1.63

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Chemical structure download