Summary

IMPPAT Phytochemical identifier: IMPHY017343

Phytochemical name: 2-Heptyl butyrate

Synonymous chemical names:
2-heptyl butyrate

External chemical identifiers:
CID:529496, FDASRS:BFT3C3F90P, SureChEMBL:SCHEMBL8362073, MolPort-047-595-155

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Chemical structure information

SMILES:
CCCCCC(OC(=O)CCC)C

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

InChIKey:
GTKUPJHQSAPWLL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCC)))))C

Functional groups:
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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax diesters, Wax monoesters

NP-Likeness score: 0.702

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Chemical structure download