4-Cyanocyclohexanone cyclic ethylene acetal

C₉H₁₃NO₂CAS 69947-09-7167.21 g/mol

Open in Covalent MOL file

Acetal Ether Nitrile

Properties

Molecular formula: C₉H₁₃NO₂
Molar mass: 167.21 g/mol
Exact mass: 167.0946 Da
logP: 1.44Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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

69947-09-7

SMILES

C1CC2(CCC1C#N)OCCO2

InChIKey

WZWQNWWFCHNJON-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2

Weigh it out

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

Names and synonyms

1 names

1,4-Dioxaspiro[4.5]decane-8-carbonitrile

Work with 4-Cyanocyclohexanone cyclic ethylene acetal

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

Tetrahydro-2H-pyran-4-carbonitrile4295-99-250 % similar Cyclopropyl cyanide5500-21-048 % similar 1,4-Dioxa-spiro[4.5]decan-8-ol22428-87-146 % similar 1,4-Dioxa-spiro[4.5]dec-8-ylamine97096-16-746 % similar Cyclopentanecarbonitrile4254-02-844 % similar Cyclobutanecarbonitrile4426-11-344 % similar 1,4-Cyclohexanedione bis(ethylene ketal)183-97-143 % similar Cyclohexanecarbonitrile766-05-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Azaspirodecanedione1075-89-4 1-Cyanocyclohexaneacetic acid133481-09-1 2-(2-Methoxyphenoxy)ethanamine1836-62-0 2,4-Dimethoxybenzylamine20781-20-8 2,6-Dimethoxybenzylamine20781-22-0 Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-2 Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-1 (1S,2S)-2-Amino-1-phenyl-1,3-propanediol28143-91-1

Elsewhere

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