Ethyl 2,4-dioxohexanoate

C8H12O4CAS 13246-52-1172.18 g/mol

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EsterKetone

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Density
1.103–1.109 g/mL
Boiling point
128–129 °C (at 11 Torr)
logP
0.49Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS by 90 ECHA notifiers. Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
13246-52-1
SMILES
CCOC(=O)C(=O)CC(=O)CC
InChIKey
JGFBKJBAYISHAG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3

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Names and synonyms

5 names
  • Hexanoic acid, 2,4-dioxo-, ethyl ester
  • Ethyl propionylpyruvate
  • Ethyl β-propionylpyruvate
  • 2,4-Dioxohexanoic acid ethyl ester
  • Ethyl-2,4-dioxohexanoate

Work with Ethyl 2,4-dioxohexanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-oxobutanoate15933-07-068 % similar Diethyl oxalacetate108-56-561 % similar Ethyl 2,4-dioxovalerate615-79-259 % similar Ethyl 3-oxopentanoate4949-44-458 % similar Ethyl 2-oxovalerate50461-74-053 % similar Ethyl bromopyruvate70-23-553 % similar Diethyl oxalate95-92-152 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2 Diethyl methylidenemalonate3377-20-6

Elsewhere

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