Summary

IMPPAT Phytochemical identifier: IMPHY017198

Phytochemical name: 3-Methoxybutyl acetate

Synonymous chemical names:
3-methoxybutyl acetate

External chemical identifiers:
CID:20498, FDASRS:2W0NXC23XW, SureChEMBL:SCHEMBL36334, MolPort-006-116-209

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Chemical structure information

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

InChI:
InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3

InChIKey:
QMYGFTJCQFEDST-UHFFFAOYSA-N

DeepSMILES:
COCCCOC=O)C)))))C

Functional groups:
COC, 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: 0.763

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Chemical structure download