Diethyl (ethoxymethylene)malonate

C₁₀H₁₆O₅CAS 87-13-8216.23 g/mol

Open in Covalent MOL file

Alkene Ester Ether

Properties

Molecular formula: C₁₀H₁₆O₅
Molar mass: 216.23 g/mol
Exact mass: 216.0998 Da
Melting point: 67–68 °C
Boiling point: 108–110 °C (at 0.25 Torr)
logP: 1.03Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed99.1% of notifiers
H314 Causes severe skin burns and eye damage49.5% of notifiers
H315 Causes skin irritation49.5% of notifiers
H317 May cause an allergic skin reaction59.5% of notifiers
H318 Causes serious eye damage49.5% of notifiers
H319 Causes serious eye irritation49.5% of notifiers
H335 May cause respiratory irritation43.2% of notifiers

Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

87-13-8

SMILES

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

InChIKey

LTMHNWPUDSTBKD-UHFFFAOYSA-N

InChI

InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

19 names · show all

Diethyl (ethoxymethylene)propanedioate
Propanedioic acid, 2-(ethoxymethylene)-, 1,3-diethyl ester
Malonic acid, (ethoxymethylene)-, diethyl ester
Propanedioic acid, (ethoxymethylene)-, diethyl ester
Diethyl 2-(ethoxymethylene)malonate
(Ethoxymethylene)malonic acid diethyl ester
2-Ethoxy-1,1-bis(ethoxycarbonyl)ethene
(Ethoxymethylene)propanedioic acid diethyl ester
Diethyl ethoxymethylidenemalonate
NSC 62117
NSC 9068
Diethyl[(ethyloxy)methylidene]propanedioate
Ethyl 3-ethoxy-2-(ethoxymethylene)-3-oxopropanoate
2-(Ethoxymethylene)malonic acid diethyl ester
Diethyl 2-(ethoxymethylidene)propanedioate
Diethyl 2-(ethoxymethylene)propanedioate
Diethyl 2-[(ethyloxy)methylidene]propanedioate
Diethyl 2-ethoxymethylidene malonate
1,3-Diethyl 2-(ethoxymethylidene)propanedioate

Work with Diethyl (ethoxymethylene)malonate

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-(ethoxymethylene)acetoacetate3788-94-176 % similar Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-167 % similar Diethyl ethylidenemalonate1462-12-061 % similar Diethyl oxalate95-92-158 % similar Ethyl (ethoxymethylene)cyanoacetate94-05-358 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-454 % similar Diethyl oxomalonate609-09-652 % similar Diethyl benzylidenemalonate5292-53-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl 2-acetylsuccinate1115-30-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook