1,4-Diethyl 2-(2-oxopropyl)butanedioate

C₁₁H₁₈O₅CAS 1187-74-2230.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₈O₅
Molar mass: 230.26 g/mol
Exact mass: 230.1154 Da
Boiling point: 135 °C (at 1.3 Torr)
logP: 1.10Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 7

Hazards

Warning

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

Aggregated from the 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

1187-74-2

SMILES

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

InChIKey

AAPVOVKOHNCXJA-UHFFFAOYSA-N

InChI

InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

5 names

Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester
Succinic acid, acetonyl-, diethyl ester
Butanedioic acid, (2-oxopropyl)-, diethyl ester
Diethyl acetonylsuccinate
(2-Oxopropyl)butanedioic acid diethyl ester

Work with 1,4-Diethyl 2-(2-oxopropyl)butanedioate

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

Triethyl 1,1,2-ethanetricarboxylate7459-46-359 % similar Ethyl 3-oxo cyclobuatne carboxylate87121-89-956 % similar Diethyl 2-acetylsuccinate1115-30-655 % similar 1,1,2,3-Tetraethyl 1,1,2,3-propanetetracarboxylate635-03-054 % similar Diethyl L-malate691-84-954 % similar Ethyl acetoacetate141-97-953 % similar Ethyl cyclopropanecarboxylate4606-07-952 % similar Ethyl levulinate539-88-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl α-acetylglutarate1501-06-0 1,2:3,5-Di-O-isopropylidene-alpha-D-xylofuranose20881-04-3 Diethyl γ-ketopimelate6317-49-3

Elsewhere

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