Summary

IMPPAT Phytochemical identifier: IMPHY016284

Phytochemical name: 1-Methylbutyl acetate

Synonymous chemical names:
2-pentyl acetate

External chemical identifiers:
CID:12278, FDASRS:B570113U4Q, SureChEMBL:SCHEMBL97889, MolPort-006-112-138

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3

InChIKey:
GQKZRWSUJHVIPE-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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: 1.094

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Chemical structure download