Summary

IMPPAT Phytochemical identifier: IMPHY016239

Phytochemical name: 2-Hexyldodecyl isobutyrate

Synonymous chemical names:
2-hexyldodecyl isobutyrate

External chemical identifiers:
CID:91691599

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Chemical structure information

SMILES:
CCCCCCCCCCC(COC(=O)C(C)C)CCCCCC

InChI:
InChI=1S/C22H44O2/c1-5-7-9-11-12-13-14-16-18-21(17-15-10-8-6-2)19-24-22(23)20(3)4/h20-21H,5-19H2,1-4H3

InChIKey:
FYQJPAMRHFILFU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCOC=O)CC)C)))))CCCCCC

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: 0.654

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Chemical structure download