Summary

IMPPAT Phytochemical identifier: IMPHY016252

Phytochemical name: (E)-2-Methyl-2-butenyl acetate

Synonymous chemical names:
2-methyl-2-butenyl acetate

External chemical identifiers:
CID:6436502, SureChEMBL:SCHEMBL2149292

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Chemical structure information

SMILES:
C/C=C(/COC(=O)C)C

InChI:
InChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4+

InChIKey:
LYFIKZOWBKYNSE-GQCTYLIASA-N

DeepSMILES:
C/C=C/COC=O)C))))C

Functional groups:
C/C=C(/C)C, 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: 1.634

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Chemical structure download