Summary

IMPPAT Phytochemical identifier: IMPHY006007

Phytochemical name: Citronellyl formate

Synonymous chemical names:
6-octen-1-ol, 3,7-dimethyl-formate, citronellyl formate, citronellyl formiate, citronellyl-formate, citronelyl formate, isopulegyl acetate (+ citronellyl formate)

External chemical identifiers:
CID:7778, ChEMBL:CHEMBL3184928, ChEBI:31406, FDASRS:7B1MY2BRDK, SureChEMBL:SCHEMBL416782, MolPort-003-912-435

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Chemical structure information

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

InChI:
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3

InChIKey:
DZNVIZQPWLDQHI-UHFFFAOYSA-N

DeepSMILES:
O=COCCCCCC=CC)C)))))C

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

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.101

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Chemical structure download