Summary

IMPPAT Phytochemical identifier: IMPHY016016

Phytochemical name: Octyl octanoate

Synonymous chemical names:
octyl octanoate

External chemical identifiers:
CID:61294, ChEBI:174371, ZINC:ZINC000086022558, FDASRS:MM00XO86JQ, SureChEMBL:SCHEMBL33760

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CCCCCCC

InChI:
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3

InChIKey:
DJNTZVRUYMHBTD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CCCCCCC

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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.217

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Chemical structure download