2,2-Diethoxypropionitrile

C₇H₁₃NO₂CAS 56011-12-2143.19 g/mol

Open in Covalent MOL file

Acetal Ether Nitrile

Properties

Molecular formula: C₇H₁₃NO₂
Molar mass: 143.19 g/mol
Exact mass: 143.0946 Da
logP: 1.30Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

56011-12-2

SMILES

CCOC(C)(C#N)OCC

InChIKey

QPFCLGADWIWYFW-UHFFFAOYSA-N

InChI

InChI=1S/C7H13NO2/c1-4-9-7(3,6-8)10-5-2/h4-5H2,1-3H3

Weigh it out

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Work with 2,2-Diethoxypropionitrile

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

2,2-Diethoxypropane126-84-142 % similar Ethyl tert-butyl ether637-92-342 % similar Triethyl orthoacetate78-39-742 % similar Ethyl 2-cyano-2-methylpropionate1572-98-139 % similar Tetraethoxymethane78-09-139 % similar Triethyl orthopropionate115-80-036 % similar Ethyl 1-cyanocyclopropanecarboxylate1558-81-235 % similar 2,2'-Azobis(2-methylbutyronitrile)13472-08-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-9 Isopropyl β-aminocrotonate14205-46-0 2,2-Diethoxy-1-isocyanoethane15586-32-0 Methyl (3R)-3-piperidinecarboxylate164323-85-7 1,4-Dioxa-8-azaspiro(4.5)decane177-11-7 4-Aminocyclohexanecarboxylic acid1776-53-0 3,3-Diethoxypropiononitrile2032-34-0 N-(2-Hydroxypropyl)methacrylamide21442-01-3

Elsewhere

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