Summary

IMPPAT Phytochemical identifier: IMPHY016243

Phytochemical name: 2-Hydroxypropyl 2-ethylhexanoate

Synonymous chemical names:
2-hydroxypropyl 2-ethylhexanoate

External chemical identifiers:
CID:23497921, SureChEMBL:SCHEMBL2316277, MolPort-006-130-837

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Chemical structure information

SMILES:
CCCCC(C(=O)OCC(O)C)CC

InChI:
InChI=1S/C11H22O3/c1-4-6-7-10(5-2)11(13)14-8-9(3)12/h9-10,12H,4-8H2,1-3H3

InChIKey:
RCYYLBZELJCFBT-UHFFFAOYSA-N

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

Functional groups:
CO, 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: 0.437

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Chemical structure download