Summary

IMPPAT Phytochemical identifier: IMPHY007711

Phytochemical name: Butane-2,3-diyl diacetate

Synonymous chemical names:
butane-2,3-diol diacetate

External chemical identifiers:
CID:66193, SureChEMBL:SCHEMBL9720211

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Chemical structure information

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

InChI:
InChI=1S/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3

InChIKey:
VVSAAKSQXNXBML-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)C)))C))OC=O)C

Functional groups:
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: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.012

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Chemical structure download