Summary

IMPPAT Phytochemical identifier: IMPHY016106

Phytochemical name: cis-3-Hexenyl propionate

Synonymous chemical names:
(z)-3-hexenyl propionate

External chemical identifiers:
CID:5365049, ChEMBL:CHEMBL3188009, ChEBI:171745, ZINC:ZINC000014438703, FDASRS:Q6QY6N22M3, SureChEMBL:SCHEMBL649880, MolPort-006-126-719

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)CC

InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

InChIKey:
LGTLDEUQCOJGFP-WAYWQWQTSA-N

DeepSMILES:
CC/C=CCCOC=O)CC

Functional groups:
C/C=CC, 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: 1.285

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Chemical structure download