Summary

IMPPAT Phytochemical identifier: IMPHY012084

Phytochemical name: Sec-butyl acetate

Synonymous chemical names:
2-butyl acetate, sec-butyl acetate

External chemical identifiers:
CID:7758, FDASRS:UVH2QII6CG, SureChEMBL:SCHEMBL26183

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Chemical structure information

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

InChI:
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

InChIKey:
DCKVNWZUADLDEH-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)C)))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: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.71

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Chemical structure download