Summary

IMPPAT Phytochemical identifier: IMPHY007421

Phytochemical name: Citronellyl acetate

Synonymous chemical names:
citronellol acetate, citronelly acetate, citronelly1 acetate, citronellyl acetate, citronellyl acetate, citronellyl acetate*, citronellyl-acetate, citronellylacetate, citronely1 acetate, citronelyl acetate

External chemical identifiers:
CID:9017, ChEMBL:CHEMBL1453648, ChEBI:70478, FDASRS:IZ420RT3OY, SureChEMBL:SCHEMBL157075, MolPort-001-815-959

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Chemical structure information

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

InChI:
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3

InChIKey:
JOZKFWLRHCDGJA-UHFFFAOYSA-N

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

Functional groups:
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: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.886

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Chemical structure download