Summary

IMPPAT Phytochemical identifier: IMPHY006319

Phytochemical name: Citronellyl isobutyrate

Synonymous chemical names:
citronellyl iso-butyrate, citronellyl isobutyrate, citronellyl-isobutyrate, citronnellyl isobutyrate

External chemical identifiers:
CID:60985, ChEBI:171867, FDASRS:5RZR3JKW1P, SureChEMBL:SCHEMBL133434, MolPort-001-798-161

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Chemical structure information

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

InChI:
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3

InChIKey:
ZGPPERKMXSGYRK-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CC)C)))))CCOC=O)CC)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: Fatty acids, Terpenoids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.58

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Chemical structure download