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Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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1

Cyclohexane-d12 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 1735-17-7
Molecular Weight (g/mol) 96.2334
InChI Formula InChI=1 S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
Chemical Name or Material Cyclohexane-D12
SMILES [2 H]C1([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C1([2 H])[2 H]
Synonym Cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-d12 (ACI),Cyclohexane-d12 (6 CI, 8 CI, 9 CI),1,1,2,2,3,3,4,4,5,5,6,6-Dodecadeuteriocyclohexane,Cyclohexane-2H12,d12-Cyclohexane,Dodecadeuterocyclohexane,Perdeuterated cyclohexane,Perdeuteriocyclohexane,Cyclohexane-D12
Recommended Storage Room Temperature
IUPAC Name 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuteriocyclohexane
Molecular Formula C6 D12
Formula Weight 96.1692 g/mol
2

Tetrahydrofuran-d8 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 1693-74-9
Molecular Weight (g/mol) 80.16
InChI Formula InChI=1 S/C4H8O/c1-2-4-5-3-1/h1-4H2/i1D2,2D2,3D2,4D2
Chemical Name or Material Tetrahydrofuran D8
SMILES [2 H]C1([2 H])OC([2 H])([2 H])C([2 H])([2 H])C1([2 H])[2 H]
Synonym Furan-d4, tetrahydro-d4- (6 CI,7 CI,8 CI,9 CI),Tetrahydro-d4furan-2,3,4,5-d4,Perdeuterotetrahydrofuran,THF-d8,Tetrahydrofuran-d8,d8-THF
IUPAC Name 2,2,3,3,4,4,5,5-octadeuteriooxolane
Molecular Formula C4 2H8 O
Formula Weight 80.1077 g/mol
3

Nitromethane-d3 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 13031-32-8
Molecular Weight (g/mol) 64.058
InChI Formula InChI=1 S/CH3NO2/c1-2(3)4/h1H3/i1D3
Chemical Name or Material Nitromethane-D3
SMILES [2 H]C([2 H])([2 H])[N+](=O)[O-]
Recommended Storage Room Temperature
IUPAC Name trideuterio(nitro)methane
Molecular Formula C D3 N O2
Formula Weight 64.035 g/mol
4

Toluene-d8 (reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 2037-26-5
Molecular Weight (g/mol) 100.19
InChI Formula InChI=1 S/C7H8/c1-7-5-3-2-4-6-7/h2-6 H,1H3/i1D3,2 D,3 D,4 D,5 D,6 D
Chemical Name or Material Toluene D8
SMILES [2 H]c1c([2 H])c([2 H])c(c([2 H])c1[2 H])C([2 H])([2 H])[2 H]
Synonym Toluene D8,Benzene-1,2,3,4,5-d5, 6-(methyl-d3)-,Benzene-d5, methyl-d3- (9 CI),Toluene-d8 (6 CI,7 CI,8 CI),6-(Methyl-d3)benzene-1,2,3,4,5-d5,Perdeuteriotoluene,[2H8]Toluene
Recommended Storage Room Temperature
IUPAC Name 1,2,3,4,5-pentadeuterio-6-(trideuteriomethyl)benzene
Molecular Formula C7 2H8
Formula Weight 100.1128 g/mol
5

Pyridine-d5 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 7291-22-7
Molecular Weight (g/mol) 84.13
InChI Formula InChI=1 S/C5H5N/c1-2-4-6-5-3-1/h1-5 H/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Pyridine D5
SMILES [2 H]c1nc([2 H])c([2 H])c([2 H])c1[2 H]
Synonym Pyridine-2,3,4,5,6-d5,Pyridine-d5 (6 CI,7 CI,8 CI,9 CI),Pentadeuteropyridine,Perdeuteriopyridine
Recommended Storage Room Temperature
IUPAC Name 2,3,4,5,6-pentadeuteriopyridine
Molecular Formula C5 2H5 N
Formula Weight 84.0736 g/mol
6

Acetone-d6 (reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 666-52-4
Molecular Weight (g/mol) 64.12
InChI Formula InChI=1 S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
Chemical Name or Material Acetone-D6
SMILES [2 H]C([2 H])([2 H])C(=O)C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name 1,1,1,3,3,3-hexadeuteriopropan-2-one
Molecular Formula C3 2H6 O
Formula Weight 64.0795 g/mol
7

Acetic Acid-d4 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 1186-52-3
Molecular Weight (g/mol) 64.08
InChI Formula InChI=1 S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
Chemical Name or Material Acetic acid-D4
SMILES [2 H]OC(=O)C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name deuterio 2,2,2-trideuterioacetate
Molecular Formula C2 2H4 O2
Formula Weight 64.0462 g/mol
8

n-Octane-d18 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 17252-77-6
Molecular Weight (g/mol) 132.34
InChI Formula InChI=1 S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
Chemical Name or Material n-Octane (D18)
SMILES [2 H]C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane
Molecular Formula C8 D18
Formula Weight 132.2538 g/mol
9

1,2-Dichloroethane-d4 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 17060-07-0
Molecular Weight (g/mol) 102.98
InChI Formula InChI=1 S/C2H4Cl2/c3-1-2-4/h1-2H2/i1D2,2D2
Chemical Name or Material 1,2-Dichloroethane D4
SMILES [2 H]C([2 H])(Cl)C([2 H])([2 H])Cl
Synonym 1,2-Dichloroethane D4,Ethane-1,1,2,2-d4, 1,2-dichloro- (8 CI,9 CI),Ethane-1,1,2,2-d4, dichloro- (7 CI),1,2-Dichloroethane-d4
Recommended Storage Room Temperature
IUPAC Name 1,2-dichloro-1,1,2,2-tetradeuterioethane
Molecular Formula C2 2H4 Cl2
Formula Weight 101.9941 g/mol
10

n-Heptane-d16 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 33838-52-7
Molecular Weight (g/mol) 116.3
InChI Formula InChI=1 S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2
Chemical Name or Material n-Heptane (D16)
SMILES [2 H]C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane
Molecular Formula C7 2H16
Formula Weight 116.226 g/mol
11

n-Hexane-d14 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 21666-38-6
Molecular Weight (g/mol) 100.26
InChI Formula InChI=1 S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2
Chemical Name or Material n-Hexane-d14
SMILES [2 H]C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane
Molecular Formula C6 D14
Formula Weight 100.197 g/mol
12

iso-Propyl Alcohol-d8 (Reagent grade), CDN

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Percent Purity 99 atom % D, min 99% Chemical Purity
CAS 22739-76-0
Molecular Weight (g/mol) 68.14
InChI Formula InChI=1 S/C3H8O/c1-3(2)4/h3-4 H,1-2H3/i1D3,2D3,3 D,4 D
Chemical Name or Material 2-Propanol-d8
SMILES [2 H]OC([2 H])(C([2 H])([2 H])[2 H])C([2 H])([2 H])[2 H]
Recommended Storage Room Temperature
IUPAC Name 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane
Molecular Formula C3 2H8 O
Formula Weight 68.1077 g/mol
13

Chlorobenzene-d5 (Reagent grade), CDN

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14

Nitrobenzene-d5 (Reagent grade), CDN

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15

Bromobenzene-d5 (Reagent grade), CDN

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