Diethoxyacetonitrile

C₆H₁₁NO₂CAS 6136-93-2129.16 g/mol

Open in Covalent MOL file

Acetal Ether Nitrile

Properties

Molecular formula: C₆H₁₁NO₂
Molar mass: 129.16 g/mol
Exact mass: 129.0790 Da
Density: 0.9288 g/mL (at 25 °C)
Boiling point: 55–56 °C
logP: 0.91Crippen 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
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation97.5% of notifiers
H319 Causes serious eye irritation97.5% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

6136-93-2

SMILES

CCOC(C#N)OCC

InChIKey

UDELMRIGXNCYLU-UHFFFAOYSA-N

InChI

InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

4 names

Acetonitrile, 2,2-diethoxy-
Formaldehyde, cyano-, diethyl acetal
Acetonitrile, diethoxy-
2,2-Diethoxyacetonitrile

Work with Diethoxyacetonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,3-Diethoxy-1-propyne10160-87-950 % similar 2-Butynal diethyl acetal2806-97-548 % similar 3,3-Diethoxypropiononitrile2032-34-046 % similar Triethyl orthoformate122-51-043 % similar (3,3-Diethoxy-1-propyn-1-yl)benzene6142-95-642 % similar Ethyl 2,2-diethoxyethylcyanoacetate52133-67-240 % similar 1,1-Diethoxyethane105-57-739 % similar 1,1,3,3-Tetraethoxypropane122-31-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

L-Cyclopropylalanine102735-53-5 D-Cyclopropylalanine121786-39-8 4,4-Dimethoxybutanenitrile14618-78-1 N-Acetylmorpholine1696-20-4 (4S)-(-)-4-Isopropyl-2-oxazolidinone17016-83-0 (+)-Pipecolic acid1723-00-8 Dimethylacetoacetamide2044-64-6 (-)-Nipecotic acid25137-00-2

Elsewhere

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