Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008860

Phytochemical name: Propyl propionate

Synonymous chemical names:
propyi propanoate

External chemical identifiers:
CID:CID_7803, ChEMBL:CHEMBL3185284, ChEBI:CHEBI:89828, ZINC:ZINC000001697400, FDASRS:G09TRV00GK, SureChEMBL:SCHEMBL62961, MolPort-001-785-786

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Chemical structure information

SMILES:
CCCOC(=O)CC

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

InChIKey:
MCSINKKTEDDPNK-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP005178

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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: -0.054

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Chemical structure download