Ethyl 2,2-diethoxyethylcyanoacetate

C₁₁H₁₉NO₄CAS 52133-67-2229.28 g/mol

Open in Covalent MOL file

Acetal Ester Ether Nitrile

Properties

Molecular formula: C₁₁H₁₉NO₄
Molar mass: 229.28 g/mol
Exact mass: 229.1314 Da
logP: 1.48Crippen estimate
Polar surface area: 68.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 8

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

52133-67-2

SMILES

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

InChIKey

AHKACZDKUNMFBD-UHFFFAOYSA-N

InChI

InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

Ethyl 2-cyano-4,4-diethoxybutyrate

Work with Ethyl 2,2-diethoxyethylcyanoacetate

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 2,3-dicyanopropionate40497-11-864 % similar Ethyl 2-cyanopropanoate1572-99-254 % similar Ethyl diethoxyacetate6065-82-349 % similar Ethyl α-cyanophenylacetate4553-07-547 % similar 1,2-Diethyl (1R,2R)-1,2-cyclopropanedicarboxylate3999-55-146 % similar Ethyl glycidate4660-80-444 % similar Ethyl 2-(acetylamino)-2-cyanoacetate4977-62-244 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6 (S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-7 Methyl cis-3-(boc-amino)C...142733-63-9 (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook