Summary

IMPPAT Phytochemical identifier: IMPHY016858

Phytochemical name: tert-Butyl propionate

Synonymous chemical names:
tert-butyl propanoate

External chemical identifiers:
CID:88561, ZINC:ZINC000000391908, FDASRS:43953CC10D, SureChEMBL:SCHEMBL63935, MolPort-001-783-798

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

InChIKey:
JAELLLITIZHOGQ-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCC)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: -0.031

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Chemical structure download