Summary

IMPPAT Phytochemical identifier: IMPHY016701

Phytochemical name: Isoheptyl isobutyrate

Synonymous chemical names:
isoheptyl isobutyrate

External chemical identifiers:
CID:18757749, SureChEMBL:SCHEMBL7222773

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Chemical structure information

SMILES:
CC(CCCCOC(=O)C(C)C)C

InChI:
InChI=1S/C11H22O2/c1-9(2)7-5-6-8-13-11(12)10(3)4/h9-10H,5-8H2,1-4H3

InChIKey:
DLSMTHIHQYYCSC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CC)C))))))))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.572

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Chemical structure download