Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000109

Phytochemical name: Butyl acetate

Synonymous chemical names:
n-butyl acetate, Butyl acetate, butyl acetate, acetic acid butylester, butyl-acetate, butylacetate

External chemical identifiers:
CID:CID_31272, ChEMBL:CHEMBL284391, ChEBI:CHEBI:31328, ZINC:ZINC000001699905, FDASRS:464P5N1905, SureChEMBL:SCHEMBL14969, MolPort-001-783-793

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Chemical structure information

SMILES:
CCCCOC(=O)C

InChI:
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

InChIKey:
DKPFZGUDAPQIHT-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP005179

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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: 0.614

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Chemical structure download