Summary

IMPPAT Phytochemical identifier: IMPHY016793

Phytochemical name: Oxalic acid, butyl propyl ester

Synonymous chemical names:
oxalic acid butyl propyl ester

External chemical identifiers:
CID:6420700, SureChEMBL:SCHEMBL1070844

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Chemical structure information

SMILES:
CCCCOC(=O)C(=O)OCCC

InChI:
InChI=1S/C9H16O4/c1-3-5-7-13-9(11)8(10)12-6-4-2/h3-7H2,1-2H3

InChIKey:
CINVEFJGNNNBJX-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C=O)OCCC

Functional groups:
COC(=O)C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.005

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Chemical structure download