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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Acetonitrile-d3, for NMR, 99.9 atom% D

CAS: 2206-26-0 Molecular Formula: C2H3N Molecular Weight (g/mol): 44.07 MDL Number: MFCD00001881 InChI Key: WEVYAHXRMPXWCK-FIBGUPNXSA-N Synonym: acetonitrile-d3,2h3 acetonitrile,cd3cn,acetonitrile-2,2,2-d3,methyl-d3 cyanide,trideuteroacetonitrile,acetonitrile-d3, 99.8 atom % d,acetonitrile-d3, ≥99.8 atom % d,acetonitrile-d isotopic 5g PubChem CID: 123151 IUPAC Name: 2,2,2-trideuterioacetonitrile SMILES: [2H]C([2H])([2H])C#N

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PubChem CID	123151
CAS	2206-26-0
Molecular Weight (g/mol)	44.07
MDL Number	MFCD00001881
SMILES	[2H]C([2H])([2H])C#N
Synonym	acetonitrile-d3,2h3 acetonitrile,cd3cn,acetonitrile-2,2,2-d3,methyl-d3 cyanide,trideuteroacetonitrile,acetonitrile-d3, 99.8 atom % d,acetonitrile-d3, ≥99.8 atom % d,acetonitrile-d isotopic 5g
IUPAC Name	2,2,2-trideuterioacetonitrile
InChI Key	WEVYAHXRMPXWCK-FIBGUPNXSA-N
Molecular Formula	C2H3N

Acetonitrile-d3, for NMR, packaged in 0.75 ml ampoules, 99.8 atom % D

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PubChem CID	123151
CAS	2206-26-0
Molecular Weight (g/mol)	44.07
MDL Number	MFCD00001881
SMILES	[2H]C([2H])([2H])C#N
Synonym	acetonitrile-d3,2h3 acetonitrile,cd3cn,acetonitrile-2,2,2-d3,methyl-d3 cyanide,trideuteroacetonitrile,acetonitrile-d3, 99.8 atom % d,acetonitrile-d3, ≥99.8 atom % d,acetonitrile-d isotopic 5g
IUPAC Name	2,2,2-trideuterioacetonitrile
InChI Key	WEVYAHXRMPXWCK-FIBGUPNXSA-N
Molecular Formula	C2H3N

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Dichloromethane-d2, for NMR, 99.5 atom % D

CAS: 1665-00-5 Molecular Formula: CH2Cl2 MDL Number: MFCD00000882 InChI Key: YMWUJEATGCHHMB-DICFDUPASA-N Synonym: dichloromethane-d2,methylene chloride-d2,dichloro 2h2 methane,methane-d2, dichloro,cd2cl2,deuterated dichloromethane,dichloro dideuterio methane,dideuteromethylene chloride,dichloromethane-d2, 99.9 atom % d,dichloromethane-d', 99.96 atom % d PubChem CID: 160586

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PubChem CID	160586
CAS	1665-00-5
MDL Number	MFCD00000882
Synonym	dichloromethane-d2,methylene chloride-d2,dichloro 2h2 methane,methane-d2, dichloro,cd2cl2,deuterated dichloromethane,dichloro dideuterio methane,dideuteromethylene chloride,dichloromethane-d2, 99.9 atom % d,dichloromethane-d', 99.96 atom % d
InChI Key	YMWUJEATGCHHMB-DICFDUPASA-N
Molecular Formula	CH2Cl2

Methanol-d4,

Molecular Formula: CD₄O Molecular Weight (g/mol): 36.06

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Molecular Weight (g/mol)	36.06
Molecular Formula	CD₄O

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Methanol-d4, for NMR, 99.5 atom % D

CAS: 811-98-3 Molecular Formula: CH4O Molecular Weight (g/mol): 36.066 MDL Number: MFCD00044637 InChI Key: OKKJLVBELUTLKV-MZCSYVLQSA-N Synonym: methanol-d4,perdeuteromethanol,tetradeuteromethanol,methan-d3-ol-d,2h4 methanol,methyl alcohol-d4,cd3od,methyl-d3 alcohol-d,trideuterio deuteriooxy methane,methanol-d4, 99.8 atom % d PubChem CID: 71568 IUPAC Name: trideuterio(deuteriooxy)methane SMILES: CO

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PubChem CID	71568
CAS	811-98-3
Molecular Weight (g/mol)	36.066
MDL Number	MFCD00044637
SMILES	CO
Synonym	methanol-d4,perdeuteromethanol,tetradeuteromethanol,methan-d3-ol-d,2h4 methanol,methyl alcohol-d4,cd3od,methyl-d3 alcohol-d,trideuterio deuteriooxy methane,methanol-d4, 99.8 atom % d
IUPAC Name	trideuterio(deuteriooxy)methane
InChI Key	OKKJLVBELUTLKV-MZCSYVLQSA-N
Molecular Formula	CH4O

Cyclohexane-d{12}, 99.5%(Isotopic)

CAS: 1735-17-7 Molecular Formula: C6H12 Molecular Weight (g/mol): 96.24 MDL Number: MFCD00044212 InChI Key: XDTMQSROBMDMFD-LBTWDOQPSA-N Synonym: cyclohexane-d12,2h12 cyclohexane,cyclohexane d,cyclohexane, d12,2 h?? cyclohexane,cyclohexane-d12, ≥99.6 atom % d,cyclohexane #,cyclohexane-d12, 99.5 atom % d PubChem CID: 123129 SMILES: [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]

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PubChem CID	123129
CAS	1735-17-7
Molecular Weight (g/mol)	96.24
MDL Number	MFCD00044212
SMILES	[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
Synonym	cyclohexane-d12,2h12 cyclohexane,cyclohexane d,cyclohexane, d12,2 h?? cyclohexane,cyclohexane-d12, ≥99.6 atom % d,cyclohexane #,cyclohexane-d12, 99.5 atom % d
InChI Key	XDTMQSROBMDMFD-LBTWDOQPSA-N
Molecular Formula	C6H12

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Methanol-d4, for NMR, with 0.03% TMS, in 0.75 ml ampoules, 99.8 atom % D

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PubChem CID	71568
CAS	811-98-3
Molecular Weight (g/mol)	36.066
MDL Number	MFCD00044637
SMILES	CO
Synonym	methanol-d4,perdeuteromethanol,tetradeuteromethanol,methan-d3-ol-d,2h4 methanol,methyl alcohol-d4,cd3od,methyl-d3 alcohol-d,trideuterio deuteriooxy methane,methanol-d4, 99.8 atom % d
IUPAC Name	trideuterio(deuteriooxy)methane
InChI Key	OKKJLVBELUTLKV-MZCSYVLQSA-N
Molecular Formula	CH4O

Methanol-d4, for NMR, contains 0.03 v/v% TMS, 99.8 atom % D

CAS: 811-98-3 Molecular Formula: CH4O MDL Number: MFCD00044637 InChI Key: OKKJLVBELUTLKV-MZCSYVLQSA-N Synonym: trideuterio deuteriooxy methane,perdeuteromethanol,methyl-d3 alcohol-d,methan-d3-ol-d,methyl alcohol-d4,tetradeuteromethanol,2h4 methanol,cd3od,methanol-d4,methanol-d4, 99.8 atom % d PubChem CID: 71568

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PubChem CID	71568
CAS	811-98-3
MDL Number	MFCD00044637
Synonym	trideuterio deuteriooxy methane,perdeuteromethanol,methyl-d3 alcohol-d,methan-d3-ol-d,methyl alcohol-d4,tetradeuteromethanol,2h4 methanol,cd3od,methanol-d4,methanol-d4, 99.8 atom % d
InChI Key	OKKJLVBELUTLKV-MZCSYVLQSA-N
Molecular Formula	CH4O

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1,2-Dichlorobenzene-d4, for NMR, 98 atom% D

CAS: 2199-69-1 Molecular Formula: C6H4Cl2 Molecular Weight (g/mol): 151.02 MDL Number: MFCD00037106 InChI Key: RFFLAFLAYFXFSW-RHQRLBAQSA-N Synonym: 1,2-dichlorobenzene-d4,1,2-dichlorobenzene d4,benzene-1,2,3,4-d4-, 5,6-dichloro,o-dichloro 2h4 benzene,deuterated 1,2-dichlorobenzene,tetradeutero-1,2-dichlorobenzene,1,2-dichlorobenzene-d4, 98 atom % d,1,2-dichlorobenzene-d4,98atom%d,benzene-1,2,3,4-d4, 5,6-dichloro,1,2-dichloro-3,4,5,6-tetradeuterobenzene PubChem CID: 519913 IUPAC Name: 1,2-dichloro-3,4,5,6-tetradeuteriobenzene SMILES: [2H]C1=C([2H])C([2H])=C(Cl)C(Cl)=C1[2H]

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PubChem CID	519913
CAS	2199-69-1
Molecular Weight (g/mol)	151.02
MDL Number	MFCD00037106
SMILES	[2H]C1=C([2H])C([2H])=C(Cl)C(Cl)=C1[2H]
Synonym	1,2-dichlorobenzene-d4,1,2-dichlorobenzene d4,benzene-1,2,3,4-d4-, 5,6-dichloro,o-dichloro 2h4 benzene,deuterated 1,2-dichlorobenzene,tetradeutero-1,2-dichlorobenzene,1,2-dichlorobenzene-d4, 98 atom % d,1,2-dichlorobenzene-d4,98atom%d,benzene-1,2,3,4-d4, 5,6-dichloro,1,2-dichloro-3,4,5,6-tetradeuterobenzene
IUPAC Name	1,2-dichloro-3,4,5,6-tetradeuteriobenzene
InChI Key	RFFLAFLAYFXFSW-RHQRLBAQSA-N
Molecular Formula	C6H4Cl2

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

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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

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Deuterium oxide, for NMR, 99.8 atom % D

CAS: 7789-20-0 Molecular Formula: H2O Molecular Weight (g/mol): 20.03 MDL Number: MFCD00044636 InChI Key: XLYOFNOQVPJJNP-ZSJDYOACSA-N Synonym: deuterium oxide,water-d2,heavy water,deuterated water,dideuterium oxide,heavy water-d2,heavy water d2o,water sup 2-h2,deuterium oxide usan,water, heavy d2-o PubChem CID: 24602 ChEBI: CHEBI:41981 IUPAC Name: [(²H)oxy](²H) SMILES: [2H]O[2H]

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PubChem CID	24602
CAS	7789-20-0
Molecular Weight (g/mol)	20.03
ChEBI	CHEBI:41981
MDL Number	MFCD00044636
SMILES	[2H]O[2H]
Synonym	deuterium oxide,water-d2,heavy water,deuterated water,dideuterium oxide,heavy water-d2,heavy water d2o,water sup 2-h2,deuterium oxide usan,water, heavy d2-o
IUPAC Name	[(²H)oxy](²H)
InChI Key	XLYOFNOQVPJJNP-ZSJDYOACSA-N
Molecular Formula	H2O

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Chloroform-d, for NMR, 99.6+ atom % D

CAS: 865-49-6 Molecular Formula: CHCl3 Molecular Weight (g/mol): 120.375 MDL Number: MFCD00000827 InChI Key: HEDRZPFGACZZDS-MICDWDOJSA-N Synonym: chloroform-d,deuterochloroform,methane-d, trichloro,2h chloroform,deuterated chloroform,cdcl3,trichloromethane-d,unii-p1nw4885vt,trichloro deuterio methane,chloroform, deutero PubChem CID: 71583 ChEBI: CHEBI:85365 IUPAC Name: trichloro(deuterio)methane SMILES: C(Cl)(Cl)Cl

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PubChem CID	71583
CAS	865-49-6
Molecular Weight (g/mol)	120.375
ChEBI	CHEBI:85365
MDL Number	MFCD00000827
SMILES	C(Cl)(Cl)Cl
Synonym	chloroform-d,deuterochloroform,methane-d, trichloro,2h chloroform,deuterated chloroform,cdcl3,trichloromethane-d,unii-p1nw4885vt,trichloro deuterio methane,chloroform, deutero
IUPAC Name	trichloro(deuterio)methane
InChI Key	HEDRZPFGACZZDS-MICDWDOJSA-N
Molecular Formula	CHCl3

Deuterium oxide, for NMR, packaged in 0.75 ml ampoules, 99.9 atom % D

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PubChem CID	24602
CAS	7789-20-0
Molecular Weight (g/mol)	20.03
ChEBI	CHEBI:41981
MDL Number	MFCD00044636
SMILES	[2H]O[2H]
Synonym	deuterium oxide,water-d2,heavy water,deuterated water,dideuterium oxide,heavy water-d2,heavy water d2o,water sup 2-h2,deuterium oxide usan,water, heavy d2-o
IUPAC Name	[(²H)oxy](²H)
InChI Key	XLYOFNOQVPJJNP-ZSJDYOACSA-N
Molecular Formula	H2O

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Chloroform-d, for NMR, 99.8 atom % D, stabilized with silver foil

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PubChem CID	71583
CAS	865-49-6
Molecular Weight (g/mol)	120.375
ChEBI	CHEBI:85365
MDL Number	MFCD00000827
SMILES	C(Cl)(Cl)Cl
Synonym	chloroform-d,deuterochloroform,methane-d, trichloro,2h chloroform,deuterated chloroform,cdcl3,trichloromethane-d,unii-p1nw4885vt,trichloro deuterio methane,chloroform, deutero
IUPAC Name	trichloro(deuterio)methane
InChI Key	HEDRZPFGACZZDS-MICDWDOJSA-N
Molecular Formula	CHCl3

Dimethyl sulfoxide-D6 deuteration degree min 99.8% for NMR spectroscopy MagniSolv™, MilliporeSigma™

CAS: 2206-27-1 Molecular Formula: C2H6OS Molecular Weight (g/mol): 84.17 InChI Key: IAZDPXIOMUYVGZ-WFGJKAKNSA-N Synonym: Hexadeuterodimethyl sulfoxide,DMSO deuterated IUPAC Name: (²H₃)methanesulfinyl(²H₃)methane SMILES: [2H]C([2H])([2H])S(=O)C([2H])([2H])[2H]

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CAS	2206-27-1
Molecular Weight (g/mol)	84.17
SMILES	[2H]C([2H])([2H])S(=O)C([2H])([2H])[2H]
Synonym	Hexadeuterodimethyl sulfoxide,DMSO deuterated
IUPAC Name	(²H₃)methanesulfinyl(²H₃)methane
InChI Key	IAZDPXIOMUYVGZ-WFGJKAKNSA-N
Molecular Formula	C2H6OS

Isotopically Labeled Compounds

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