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151866

Sigma-Aldrich

Cyclohexane-d12

≥99.6 atom % D

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About This Item

Linear Formula:
C6D12
CAS Number:
1735-17-7
Molecular Weight:
96.23
Beilstein:
1908842
EC Number:
217-077-3
MDL number:
MFCD00044212
UNSPSC Code:
12142201
PubChem Substance ID:
24849172
NACRES:
NA.21

isotopic purity

≥99.6 atom % D

Quality Level

200

Assay

≥99% (CP)

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

refractive index

n20/D 1.421 (lit.)

bp

80.7 °C (lit.)

mp

6.5 °C (lit.)

density

0.893 g/mL at 25 °C (lit.)

mass shift

M+12

SMILES string

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

InChI

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

InChI key

XDTMQSROBMDMFD-LBTWDOQPSA-N

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General description

Cyclohexane-d12, a deuterated cyclohexane, is a standard purity solvent useful for routine NMR (Nuclear Magnetic Resonance) studies. Its infrared (vapor and liquid phase in the range of 376-4000cm-1) and Raman (liquid phase) spectral investigations have been reported. Ring inversion of cyclohexane-d12 has been studied by recording its deuterium NMR spectrum in the temperature range -36 to +115°C. It can be prepared by reacting benzene-d6 and deuterium.

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Signal Word

Danger

Hazard Statements

H225,H304,H315,H336,H410

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1 - Asp. Tox. 1 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Central nervous system

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

-0.4 °F - closed cup

Flash Point(C)

-18 °C - closed cup

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PRTR

Class I Designated Chemical Substances

FSL

Group 4: Flammable liquids
Type 1 petroleums
Hazardous rank II
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

151866-10G:4548173928920
151866-VAR:
151866-10X1ML:4548173357508
151866-BULK:
151866-10X1G-N:
151866-5G:4548173928944
151866-1G:4548173928937
151866-5X10G-N:

Certificates of Analysis (COA)

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Vibrational spectroscopic studies of the phase transitions in cyclohexane-d12 at high pressure.
Haines J and Gilson DFR.
The Journal of Physical Chemistry, 94(11), 4712-4716 (1990)
Rate of chair-to-chair interconversion of cyclohexane-d12 in its neat plastic crystalline phase.
McGrath KJ and Weiss RJ.
The Journal of Physical Chemistry, 97(11), 2497-2499 (1993)
Viscosities of benzene-d6 and cyclohexane-d12.
Dixon JA and Schiessler RW.
The Journal of Physical Chemistry, 58(5), 430-432 (1954)
A vibrational study of cyclohexane and some of its isotopic derivatives-I: Raman and infrared spectra and assignments of cyclohexane and cyclohexane-d12.
Wiberg KB and Shrake A.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 27(7), 1139-1151 (1971)
Dynamic deuterium NMR in liquid crystalline solvents: Ring inversion of cyclohexane-d12.
Poupko R and Luz Z.
J. Chem. Phys. , 75(4), 1675-1681 (1981)

Articles

NMR Deuterated Solvent Properties Reference Chart

Use this reference table to find the coupling values and chemical shifts of our NMR (deuterated) solvents. Melting and boiling points, molecular weight, density, and CAS number are also listed.

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