Cyclohexane-D12

C₆D₁₂CAS 1735-17-796.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆D₁₂
Molar mass: 96.24 g/mol
Exact mass: 96.1692 Da
Density: 0.8483 g/mL (at 60 °C)
Boiling point: 78.43 °C
logP: 2.34Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways100% of notifiers
H315 Causes skin irritation100% of notifiers
H336 May cause drowsiness or dizziness100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

1735-17-7

SMILES

[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]

InChIKey

XDTMQSROBMDMFD-LBTWDOQPSA-N

InChI

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2

Weigh it out

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

Names and synonyms

7 names

Cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-d12
Perdeuteriocyclohexane
Perdeuterated cyclohexane
Cyclohexane-2H12
d12-Cyclohexane
Dodecadeuterocyclohexane
1,1,2,2,3,3,4,4,5,5,6,6-Dodecadeuteriocyclohexane

Work with Cyclohexane-D12

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cyclohexane110-82-7Unlabelled

Similar compounds

Heptane-d1633838-52-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-2-Hexene4050-45-7 Neohexene558-37-2 2,3-Dimethyl-1-butene563-78-0 Tetramethylethylene563-79-1 1-Hexene592-41-6 Hex-2-ene592-43-8 3-Hexene592-47-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook