chempirical

Diethyl 1,3-acetonedicarboxylate

C9H14O5CAS 105-50-0202.21 g/mol

Open in Covalent MOL file
OOOOO
EsterKetone

Properties

Molecular formula
C9H14O5
Molar mass
202.21 g/mol
Exact mass
202.0841 Da
Density
1.032 g/mL (at 20 °C)
Melting point
125 °C
Boiling point
250 °C
logP
0.46Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
105-50-0
SMILES
CCOC(=O)CC(=O)CC(=O)OCC
InChIKey
ZSANYRMTSBBUCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all
  • Pentanedioic acid, 3-oxo-, 1,5-diethyl ester
  • Diethyl 2-oxopropane-1,3-dicarboxylate
  • Diethyl 3-ketoglutarate
  • β-Ketoglutaric acid diethyl ester
  • Diethyl β-ketoglutarate
  • NSC 9013
  • 1,3-Acetonedicarboxylic acid diethyl ester
  • 1,5-Diethyl 3-oxopentanedioate
  • Glutaric acid, 3-oxo-, diethyl ester
  • Pentanedioic acid, 3-oxo-, diethyl ester
  • Glutaric acid, β-oxo-, diethyl ester
  • Diethyl acetonedicarboxylate
  • Diethyl 3-oxoglutarate
  • 3-Oxopentanedioic acid diethyl ester
  • Diethyl 3-oxopentanedioate
  • Diethyl β-oxoglutarate
  • Acetonedicarboxylic acid diethyl ester

Reactions

Work with Diethyl 1,3-acetonedicarboxylate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-oxopentanoate4949-44-479 % similar Diethyl malonate105-53-376 % similar Ethyl 4-bromoacetoacetate13176-46-073 % similar Ethyl 3-oxohexanoate3249-68-173 % similar Ethyl 4-chloroacetoacetate638-07-373 % similar Monoethyl malonate1071-46-159 % similar Ethyl 3-chloro-3-oxopropanoate36239-09-559 % similar Ethyl propionate105-37-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Acrylic acid-2-hydroxypropyl acrylate copolymer55719-33-0 1,4-Diethyl 2-methyl-3-oxobutanedioate759-65-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook