Summary

IMPPAT Phytochemical identifier: IMPHY017454

Phytochemical name: 1,2-Dimethylpropyl 2-ethylhexanoate

Synonymous chemical names:
1,2-dimethylpropyl 2-ethylhexanoate

External chemical identifiers:
CID:545581

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Chemical structure information

SMILES:
CCCC(CC(=O)OC(C(C)C)C)CC

InChI:
InChI=1S/C13H26O2/c1-6-8-12(7-2)9-13(14)15-11(5)10(3)4/h10-12H,6-9H2,1-5H3

InChIKey:
QDOWVGVMLSTSNC-UHFFFAOYSA-N

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

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: 0.943

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Chemical structure download