Summary

IMPPAT Phytochemical identifier: IMPHY016227

Phytochemical name: 2-Ethyl-3-hydroxyhexyl 2-methylpropanoate

Synonymous chemical names:
2-ethyl-3-hydroxyhexyl-2-methylpropanoate

External chemical identifiers:
CID:522537, SureChEMBL:SCHEMBL6701143

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Chemical structure information

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

InChI:
InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3

InChIKey:
QQRIGCXMIPFTKR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CC)C)))))CC)))O

Functional groups:
CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.209

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Chemical structure download