Summary

IMPPAT Phytochemical identifier: IMPHY012124

Phytochemical name: Butyl octanoate

Synonymous chemical names:
butyl octanoate

External chemical identifiers:
CID:11517, ChEBI:87380, ZINC:ZINC000001608549, FDASRS:4I64Y9N2WO, SureChEMBL:SCHEMBL120635, MolPort-006-111-966

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCCCC

InChI:
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3

InChIKey:
PSXNDMJWRZYVTM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCCCC

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 monoesters

NP-Likeness score: 0.236

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Chemical structure download