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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 – 15 of 68 results
1

Ethanol-d6, for NMR, anhydrous, 99 atom % D

CAS: 1516-08-1 Molecular Formula: C2H6O Molecular Weight (g/mol): 52.106 MDL Number: MFCD00051020 InChI Key: LFQSCWFLJHTTHZ-LIDOUZCJSA-N Synonym: ethanol-d6,2h6 ethanol,hexadeuteroethanol,2 h? ethan 2 h ol,ethyl-d5 alcohol-d,ethyl alcohol-d6,ethanol d,ethanol-d6 9ci PubChem CID: 102138 IUPAC Name: 1,1,1,2,2-pentadeuterio-2-deuteriooxyethane SMILES: CCO

PubChem CID 102138
CAS 1516-08-1
Molecular Weight (g/mol) 52.106
MDL Number MFCD00051020
SMILES CCO
Synonym ethanol-d6,2h6 ethanol,hexadeuteroethanol,2 h? ethan 2 h ol,ethyl-d5 alcohol-d,ethyl alcohol-d6,ethanol d,ethanol-d6 9ci
IUPAC Name 1,1,1,2,2-pentadeuterio-2-deuteriooxyethane
InChI Key LFQSCWFLJHTTHZ-LIDOUZCJSA-N
Molecular Formula C2H6O
2

Ethanol-d, for NMR, 99.5+ atom % D

CAS: 925-93-9 Molecular Formula: C2H6O Molecular Weight (g/mol): 47.075 MDL Number: MFCD00044669 InChI Key: LFQSCWFLJHTTHZ-WFVSFCRTSA-N Synonym: ethanol-d,ethanol-d1,deuteroethanol,ethyl alcohol-d,ethyl 2 alcohol,ethanol-od,etod,ethan ol-d,ethanol-d 9ci,o-2h ethanol PubChem CID: 123093 IUPAC Name: deuteriooxyethane SMILES: CCO

PubChem CID 123093
CAS 925-93-9
Molecular Weight (g/mol) 47.075
MDL Number MFCD00044669
SMILES CCO
Synonym ethanol-d,ethanol-d1,deuteroethanol,ethyl alcohol-d,ethyl 2 alcohol,ethanol-od,etod,ethan ol-d,ethanol-d 9ci,o-2h ethanol
IUPAC Name deuteriooxyethane
InChI Key LFQSCWFLJHTTHZ-WFVSFCRTSA-N
Molecular Formula C2H6O
3

2-Methoxy-d3-ethanol, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 97840-77-2
Molecular Weight (g/mol) 79.1129
InChI Formula InChI=1 S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3/i1D3
Chemical Name or Material 2-Methoxyethanol-D3 (methoxy-D3)
SMILES [2 H]C([2 H])([2 H])OCCO
Synonym Ethanol, 2-(methoxy-d3)- (9 CI),2-Methoxy-d3-ethanol,2-(Methoxy-d3)ethanol,2-Methoxyethanol-d3,2-Methoxyethanol-D3 (methoxy-D3),Ethylene Glycol Monomethyl-d3 Ether
Recommended Storage Room Temperature
IUPAC Name 2-(trideuteriomethoxy)ethanol
Molecular Formula C3 D3 H5 O2
Formula Weight 79.0713 g/mol
4

2-Phenyl-d5-ethanol, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 35845-63-7
Molecular Weight (g/mol) 127.2
InChI Formula InChI=1 S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9 H,6-7H2/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Phenethyl Alcohol-d5
SMILES [2 H]c1c([2 H])c([2 H])c(CCO)c([2 H])c1[2 H]
Synonym Benzeneethanol-d5,(2-Hydroxyethyl)benzene-d5,2-Phenethanol-d5,2-Phenyl-1-ethanol-d5,2-Phenylethanol-d5,Phenylethyl Alcohol-d5,β-Phenethanol-d5,β-Phenethyl Alcohol-d5,β-Phenethylol-d5,β-Phenylethanol-d5,β-Phenylethyl Alcohol-d5,NSC 406252-d5,2-Phenyl-d5-ethanol
Recommended Storage Room Temperature
IUPAC Name 2-(2,3,4,5,6-pentadeuteriophenyl)ethanol
Molecular Formula C8 D5 H5 O
Formula Weight 127.1045 g/mol
5

Ethanol-1,1,2,2-d4-amine, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 85047-08-1
Molecular Weight (g/mol) 65.11
InChI Formula InChI=1 S/C2H7NO/c3-1-2-4/h4H,1-3H2/i1D2,2D2
Chemical Name or Material Ethanolamine D4
SMILES [2 H]C([2 H])(N)C([2 H])([2 H])O
Recommended Storage Room Temperature
IUPAC Name 2-amino-1,1,2,2-tetradeuterioethanol
Molecular Formula C2 2H4 H3 N O
Formula Weight 65.0779 g/mol
6

(±)-1-Phenyl-d5-ethanol, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 90162-45-1
Molecular Weight (g/mol) 127.1952
InChI Formula InChI=1 S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9 H,1H3/i2D,3 D,4 D,5 D,6 D
Chemical Name or Material 1-Phenylethanol-D5 (phenyl-D5)
SMILES [2 H]c1c([2 H])c([2 H])c(C(C)O)c([2 H])c1[2 H]
Synonym Benzene-2,3,4,5,6-d5-methanol, α-methyl- (ACI),Benzene-d5-methanol, α-methyl- (9 CI),α-Methylbenzene-2,3,4,5,6-d5-methanol (ACI),1-(2,3,4,5,6-Pentadeuteriophenyl)ethanol,1-(Phenyl-d5)ethanol,(±)-1-Phenyl-d5-ethanol,(±)-1-Phenyl-d5-ethanol,(±)-1-Phenyl-d5-ethanol
Recommended Storage Room Temperature
IUPAC Name 1-(2,3,4,5,6-pentadeuteriophenyl)ethanol
Molecular Formula C8 D5 H5 O
Formula Weight 127.1045 g/mol
7

Ethanol-1,1,2,2-d4-amine HCl, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 2483832-03-5
Molecular Weight (g/mol) 101.5687
InChI Formula InChI=1 S/C2H7NO.ClH/c3-1-2-4;/h4H,1-3H2;1 H/i1D2,2D2;
Chemical Name or Material 2-Aminoethanol-1,1,2,2-D4 Hydrochloride
SMILES Cl.[2 H]C([2 H])(N)C([2 H])([2 H])O
Synonym Ethan-1,1,2,2-d4-ol, 2-amino-, hydrochloride (1:1) (ACI),2-Aminoethan-1,1,2,2-d4-ol hydrochloride,2-Aminoethanol-d4 hydrochloride,2-Aminoethanol-1,1,2,2-D4 hydrochloride,Ethanolamine-d4 hydrochloride,Ethanol-1,1,2,2-d4-amine hydrochloride
Recommended Storage Room Temperature
IUPAC Name 2-amino-1,1,2,2-tetradeuterioethanol;hydrochloride
Molecular Formula C2 D4 H3 N O . Cl H
Formula Weight 101.0545 g/mol
8

2-[(2,6-Dichlorobenzyl)oxy]ethanol-d4, TRC

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Molecular Weight (g/mol) 225.11
InChI Formula InChI=1S/C9H10Cl2O2/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3,12H,4-6H2/i4D2,5D2
Chemical Name or Material 2-[(2,6-Dichlorobenzyl)oxy]ethanol-d4
SMILES ClC1=C(C(Cl)=CC=C1)COC([2H])([2H])C([2H])([2H])O
IUPAC Name 2-((2,6-dichlorobenzyl)oxy)ethan-1,1,2,2-d4-1-ol
Molecular Formula C9H6D4Cl2O2
Formula Weight 224.03
9

2-Methoxy-d3-ethanol-1,1,2,2-d4, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 108152-85-8
Molecular Weight (g/mol) 83.1376
InChI Formula InChI=1 S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3/i1D3,2D2,3D2
Chemical Name or Material 2-Methoxyethanol-D7
SMILES [2 H]C([2 H])([2 H])OC([2 H])([2 H])C([2 H])([2 H])O
Synonym Ethan-1,1,2,2-d4-ol, 2-(methoxy-d3)- (6 CI, ACI),2-(Methoxy-d3)ethan-1,1,2,2-d4-ol (ACI),2-Methoxy-d3-ethanol-1,1,2,2-d4,2-Methoxyethanol-d7,2-Methoxyethanol-D7,Ethylene-d4 Glycol Monomethyl-d3 Ether
Recommended Storage Room Temperature
IUPAC Name 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol
Molecular Formula C3 D7 H O2
Formula Weight 83.0964 g/mol
10

2-(5-Mercaptotetrazole-1-yl)ethanol-d4, TRC

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Molecular Weight (g/mol) 150.196
InChI Formula InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)/i1D2,2D2
Chemical Name or Material 2-(5-Mercaptotetrazole-1-yl)ethanol-d4
SMILES [2H]C([2H])(O)C([2H])([2H])n1nnnc1S
Synonym 1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione-d4,1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol-d4,1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole-d4,1-(2-Hydroxyethyl)-5-mercaptotetrazole-d4,1-(2-Hydroxyethyl)tetrazole-5-thiol-d4,5-Mercapto-1-(2-hydroxyethyl)-1H-tetrazole-d4,5-Mercapto-1-tetrazoleethanol-d4,[1-(2-Hydroxyethyl)-1H-1H-tetrazol-5-yl]thiol-d4
IUPAC Name 1,1,2,2-tetradeuterio-2-(5-sulfanyltetrazol-1-yl)ethanol
Molecular Formula C3 D4 H2 N4 O S
Formula Weight 150.051
11

(±)-1-(2-Chloropyridin-3-yl) ethanol-2,2,2-d3, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 160.616
InChI Formula InChI=1 S/C7H8ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-5,10 H,1H3/i1D3
Chemical Name or Material 1-(2-Chloropyridin-3-yl)ethanol-2,2,2-D3
SMILES [2 H]C([2 H])([2 H])C(O)c1cccnc1Cl
Synonym (±)-1-(2-Chloropyridin-3-yl) ethanol-2,2,2-d3,2-Chloro-α-(methyl-d3)-3-pyridinemethanol,1-(2-Chloropyridin-3-yl)ethanol-2,2,2-D3
Recommended Storage Room Temperature
IUPAC Name 1-(2-chloropyridin-3-yl)-2,2,2-trideuterioethanol
Molecular Formula C7 D3 H5 Cl N O
Formula Weight 160.0483 g/mol
12

(±)-1-(2-Chloropyridin-3-yl) ethanol-1-d1, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 158.6037
InChI Formula InChI=1 S/C7H8ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-5,10 H,1H3/i5D
Chemical Name or Material 1-(2-Chloropyridin-3-yl)ethanol-1-D
SMILES [2 H]C(C)(O)c1cccnc1Cl
Synonym (±)-1-(2-Chloropyridin-3-yl) ethanol-1-d1,2-Chloro-α-methyl-3-pyridinemethanol-1-d,1-(2-Chloropyridin-3-yl)ethanol-1-D
Recommended Storage Room Temperature
IUPAC Name 1-(2-chloropyridin-3-yl)-1-deuterioethanol
Molecular Formula C7 D H7 Cl N O
Formula Weight 158.0357 g/mol
13

(±)-1-(2-Chloropyridin-3-yl) ethanol-1,2,2,2-d4, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 161.6222
InChI Formula InChI=1 S/C7H8ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-5,10 H,1H3/i1D3,5 D
Chemical Name or Material 1-(2-Chloropyridin-3-yl)ethanol-1,2,2,2-D4
SMILES [2 H]C([2 H])([2 H])C([2 H])(O)c1cccnc1Cl
Synonym (±)-1-(2-Chloropyridin-3-yl) ethanol-1,2,2,2-d4,2-Chloro-α-(methyl-d3)-3-pyridinemethanol-1-d,1-(2-Chloropyridin-3-yl)ethanol-1,2,2,2-D4
Recommended Storage Room Temperature
IUPAC Name 1-(2-chloropyridin-3-yl)-1,2,2,2-tetradeuterioethanol
Molecular Formula C7 D4 H4 Cl N O
Formula Weight 161.0545 g/mol
14

2-((3-Hydroxy(phenyl)methyl)benzyl)(methyl)amino)ethanol, TRC

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Molecular Weight (g/mol) 274.373
InChI Formula InChI=1S/C17H21NO2/c1-18(10-11-19)13-14-6-5-9-16(12-14)17(20)15-7-3-2-4-8-15/h2-9,12,17,19-20H,10-11,13H2,1H3/i1D3
Chemical Name or Material 2-(((3-Hydroxy(phenyl)methyl)benzyl)(methyl)amino)ethanol
SMILES [2H]C([2H])([2H])N(CCO)Cc1cccc(c1)C(O)c2ccccc2
Molecular Formula C17 D3 H18 N O2
Formula Weight 274.176
15

Ethyl-1,1-d2 Alcohol, CDN

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