Summary

IMPPAT Phytochemical identifier: IMPHY017566

Phytochemical name: Heptyl 2-methylpropanoate

Synonymous chemical names:
heptyl isobutyrate

External chemical identifiers:
CID:61304, ZINC:ZINC000001850858, FDASRS:FE997Z53QF, SureChEMBL:SCHEMBL277754

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Chemical structure information

SMILES:
CCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3

InChIKey:
RFDUMBPGZUIKOG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CC)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: 0.436

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Chemical structure download