1,4-Diethyl 2-methyl-3-oxobutanedioate

C₉H₁₄O₅CAS 759-65-9202.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₄O₅
Molar mass: 202.21 g/mol
Exact mass: 202.0841 Da
Boiling point: 116–119 °C (at 12 Torr)
logP: 0.32Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

759-65-9

SMILES

CCOC(=O)C(=O)C(C)C(=O)OCC

InChIKey

OQOCQBJWOCRPQY-UHFFFAOYSA-N

InChI

InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

13 names · show all

Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester
Oxalacetic acid, methyl-, diethyl ester
Butanedioic acid, methyloxo-, diethyl ester
Diethyl 3-methyl-2-oxosuccinate
Ethyl α-ethoxalylpropionate
Diethyl 2-methyl-3-oxosuccinate
Diethyl oxalopropionate
Diethyl 2-oxo-3-methylsuccinate
Diethyl 2-methyl-3-oxo-1,4-butanedioate
Diethyl methyloxalacetate
NSC 33946
2-Methyl-3-(oxo)succinic acid diethyl ester
Diethyl 2-methyl-3-oxobutanedioate

Reactions

ETHYL ETHOXALYLPROPIONATE (Oxalacetic acid, methyl-, diethyl ester)product

Work with 1,4-Diethyl 2-methyl-3-oxobutanedioate

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 3-methyl-2-oxobutanoate20201-24-561 % similar Ethyl 2-methylacetoacetate609-14-358 % similar Ethyl isobutyrate97-62-152 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-448 % similar 3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate632-93-947 % similar Diethyl isobutylmalonate10203-58-447 % similar Ethyl 2-fluoropropionate127306-59-647 % similar Ethyl 2-mercaptopropionate19788-49-947 % similar

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

Same formula

Diethyl 1,3-acetonedicarboxylate105-50-0 Acrylic acid-2-hydroxypropyl acrylate copolymer55719-33-0

Elsewhere

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