Summary

IMPPAT Phytochemical identifier: IMPHY017801

Phytochemical name: Ethyl acetoacetate

Synonymous chemical names:
ethyl acetoacetate

External chemical identifiers:
CID:8868, ChEMBL:CHEMBL169176, ChEBI:4893, ZINC:ZINC000096014346, FDASRS:IZP61H3TB1, SureChEMBL:SCHEMBL15500, MolPort-000-872-028

---

Chemical structure information

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

InChI:
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChIKey:
XYIBRDXRRQCHLP-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CC=O)C

Functional groups:
CC(C)=O, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Beta-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.283

---

Chemical structure download