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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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Percent Purity 
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1 – 15 of 33 results
1

N-Benzyl-tert-butyl-d9-amine, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1060688-77-8
Molecular Weight (g/mol) 172.3148
InChI Formula InChI=1 S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12 H,9H2,1-3H3/i1D3,2D3,3D3
Chemical Name or Material N-Benzyl-tert-butylamine-D9 (tert-butyl-D9)
SMILES [2 H]C([2 H])([2 H])C(NCc1ccccc1)(C([2 H])([2 H])[2 H])C([2 H])([2 H])[2 H]
Synonym Benzenemethanamine, N-[1,1-di(methyl-d3)ethyl-2,2,2-d3]- (ACI),N-[1,1-Di(methyl-d3)ethyl-2,2,2-d3]benzenemethanamine (ACI),N-tert-Butyl-d9-benzylamine,N-Benzyl-tert-butylamine-d9,N-Benzyl-tert-butyl-d9-amine
Recommended Storage Room Temperature
IUPAC Name N-benzyl-1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-amine
Molecular Formula C11 D9 H8 N
Formula Weight 172.1926 g/mol
2

N-Benzyl Di-O-TBS Epinephrine-d3, TRC

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Molecular Weight (g/mol) 504.867
InChI Formula InChI=1S/C28H47NO3Si2/c1-27(2,3)33(8,9)31-25-18-17-23(19-26(25)32-34(10,11)28(4,5)6)24(30)21-29(7)20-22-15-13-12-14-16-22/h12-19,24,30H,20-21H2,1-11H3/i7D3
Chemical Name or Material N-Benzyl Di-O-TBS Epinephrine-d3
SMILES [2H]C([2H])([2H])N(CC(O)c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)Cc2ccccc2
IUPAC Name 2-[benzyl(trideuteriomethyl)amino]-1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethanol
Molecular Formula C28 D3 H44 N O3 Si2
Formula Weight 504.328
3

2-(N-Benzyl-N-methyl)aminoethanol-1,1,2,2-d4, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1219803-10-7
Molecular Weight (g/mol) 169.26
InChI Formula InChI=1 S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12 H,7-9H2,1H3/i7D2,8D2
Chemical Name or Material N-Benzyl-N-methylethanolamine ethyl-1,1,2,2-d4
SMILES [2 H]C([2 H])(O)C([2 H])([2 H])N(C)Cc1ccccc1
Synonym Ethan-1,1,2,2-d4-ol, 2-[methyl(phenylmethyl)amino]-,2-[Methyl(phenylmethyl)amino]ethan-1,1,2,2-d4-ol,N-Benzyl-N-methylethanolamine-1,1,2,2-d4,N-Benzyl-N-methylethanolamine-D4 (ethyl-1,1,2,2,-D4)
Recommended Storage Room Temperature
IUPAC Name 2-[benzyl(methyl)amino]-1,1,2,2-tetradeuterioethanol
Molecular Formula C10 2H4 H11 N O
Formula Weight 169.1405 g/mol
4

rac N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-aminophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6, TRC

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Molecular Weight (g/mol) 502.677
InChI Formula InChI=1S/C32H36N2O3/c1-24(19-25-13-16-29(36-2)17-14-25)34(21-26-9-5-3-6-10-26)22-31(35)28-15-18-32(30(33)20-28)37-23-27-11-7-4-8-12-27/h3-18,20,24,31,35H,19,21-23,33H2,1-2H3/i1D3,19D2,24D
Chemical Name or Material rac N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-aminophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6
SMILES [2H]C([2H])([2H])C([2H])(N(CC(O)c1ccc(OCc2ccccc2)c(N)c1)Cc3ccccc3)C([2H])([2H])c4ccc(OC)cc4
Synonym 3-Amino-alpha-[[[2-(4-methoxyphenyl)-1-methylethyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-benzenemethanol
IUPAC Name 1-(3-amino-4-phenylmethoxyphenyl)-2-[benzyl-[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]ethanol
Molecular Formula C32 D6 H30 N2 O3
Formula Weight 502.31
5

2-N,N-Dibenzyl Serine Benzyl Ester-13C3, TRC

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Molecular Weight (g/mol) 378.438
InChI Formula InChI=1S/C24H25NO3/c26-18-23(24(27)28-19-22-14-8-3-9-15-22)25(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23,26H,16-19H2/i18+1,23+1,24+1
Chemical Name or Material 2-N,N-Dibenzyl Serine Benzyl Ester-13C3
SMILES O[13CH2][13CH](N(Cc1ccccc1)Cc2ccccc2)[13C](=O)OCc3ccccc3
Synonym N,N-Bis(phenylmethyl)serine Phenylmethyl Ester-13C3
IUPAC Name benzyl 2-(dibenzylamino)-3-hydroxy(1,2,3-13C3)propanoate
Molecular Formula 13C3 C21 H25 N O3
Formula Weight 378.194
6

Benzyl n-Butyl Phthalate-3,4,5,6-d4, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 93951-88-3
Molecular Weight (g/mol) 316.38
InChI Formula InChI=1 S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12 H,2-3,13-14H2,1H3/i7D,8 D,11 D,12 D
Chemical Name or Material Phthalic acid, benzylbutyl ester (3,4,5,6) D4
SMILES [2 H]c1c([2 H])c([2 H])c(C(=O)OCc2ccccc2)c(C(=O)OCCCC)c1[2 H]
Synonym 1,2-Benzenedicarboxylic-d4 Acid 1-Butyl 2-(Phenylmethyl) Ester,Phthalic Acid-d4 Benzyl Butyl Ester,BBP-d4,Benzyl n-Butyl Phthalate-d4,Butyl Benzyl Phthalate-d4,Diacizer D 160-d4,Ketjenflex 160-d4,NSC 71001-d4,Palatinol BB-d4,S 160-d4,Sant 160-d4,Santicizer 160-d4,Santicizer C 160-d4,Santicizer S 106-d4,Santicizer S 160-d4 Sicol 160-d4,Spatozoate-d4,Unimoll BB-d4,n-Butyl Benzyl Phthalate-d4,n-Butyl Benzyl Phthalate-d4 Diester,BBP-d4
Recommended Storage Room Temperature
IUPAC Name 2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
Molecular Formula C19 2H4 H16 O4
Formula Weight 316.1613 g/mol
7

N-Acetyl-S-benzyl-d5-L-cysteine, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 1955496-81-7
Molecular Weight (g/mol) 258.348
InChI Formula InChI=1 S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11 H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1/i2D,3 D,4 D,5 D,6 D
Chemical Name or Material N-Acetyl-S-benzyl-d5-L-cysteine
SMILES [2 H]c1c([2 H])c([2 H])c(CSC[C@H](NC(=O)C)C(=O)O)c([2 H])c1[2 H]
Synonym N-Acetyl-S-benzyl-L-cysteine-D5 (phenyl-D5),N-Acetyl-S-benzyl-d5-L-cysteine,N-Acetyl-S-(phenyl-d5-methyl)-L-cysteine,(2 R)-2-Acetamido-3-(2,3,4,5,6-pentadeuteriobenzylthio)propanoic acid
Recommended Storage Room Temperature
IUPAC Name (2 R)-2-acetamido-3-[(2,3,4,5,6-pentadeuteriophenyl)methylsulfanyl]propanoic acid
Molecular Formula C12 D5 H10 N O3 S
Formula Weight 258.109 g/mol
8

Benzyl-2,3,4,5,6-d5-dimethyl-n-dodecylammonium Bromide, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 389.468
InChI Formula InChI=1 S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18 H,4-12,16,19-20H2,1-3H3;1 H/q+1;/p-1/i13D,14 D,15 D,17 D,18 D;
Chemical Name or Material Benzyldodecyldimethylammonium-d5 Bromide
SMILES [Br-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCCCC)c([2 H])c1[2 H]
Synonym Benzyldimethyldodecylammonium-D5 (phenyl-D5) bromide,N-Dodecyl-N,N-dimethylbenzene-d5-methanaminium bromide,(Benzyl-2,3,4,5-d5)dimethyldodecylammonium bromide,Benzyl-2,3,4,5,6-d5-dimethyl-n-dodecylammonium Bromide
Recommended Storage Room Temperature
IUPAC Name dodecyl-dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium;bromide
Molecular Formula C21 D5 H33 N . Br
Formula Weight 388.25 g/mol
9

Benzyl-2,3,4,5,6-d5-dimethyl-n-octylammonium Chloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 288.9106
InChI Formula InChI=1 S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14 H,4-8,12,15-16H2,1-3H3;1 H/q+1;/p-1/i9D,10 D,11 D,13 D,14 D;
Chemical Name or Material Benzyldimethyloctylammonium D5 (phenyl D5) Chloride
SMILES [Cl-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCC)c([2 H])c1[2 H]
Synonym Benzyldimethyloctylammonium D5 (phenyl D5) Chloride,Benzyl-2,3,4,5,6-d5-dimethyl-n-octylammonium Chloride
Recommended Storage Room Temperature
IUPAC Name dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium;chloride
Molecular Formula C17 D5 H25 N . Cl
Formula Weight 288.2381 g/mol
10

Benzyl-2,3,4,5,6-d5-dimethyl-n-decylammonium Chloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 316.96
InChI Formula InChI=1 S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16 H,4-10,14,17-18H2,1-3H3;1 H/q+1;/p-1/i11D,12 D,13 D,15 D,16 D;
Chemical Name or Material Benzyldimethyldecylammonium D5 (phenyl D5) Chloride
SMILES [Cl-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCC)c([2 H])c1[2 H]
Recommended Storage Room Temperature
IUPAC Name butyl-dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]ammonium;chloride
Molecular Formula C19 D5 H29 N . Cl
Formula Weight 316.2694 g/mol
11

Benzyl-2,3,4,5,6-d5-dimethyl-n-tetradecylammonium Chloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 373.0701
InChI Formula InChI=1 S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20 H,4-14,18,21-22H2,1-3H3;1 H/q+1;/p-1/i15D,16 D,17 D,19 D,20 D;
Chemical Name or Material Benzyldimethyltetradecylammonium D5 (phenyl D5) Chloride
SMILES [Cl-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCCCCCC)c([2 H])c1[2 H]
Synonym Benzyldimethyltetradecylammonium D5 (phenyl D5) Chloride,N-Tetradecyl-N,N-dimethylbenzene-d5-methanaminium chloride,(Benzyl-2,3,4,5-d5)dimethyltetradecylammonium chloride
Recommended Storage Room Temperature
IUPAC Name dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-tetradecylazanium;chloride
Molecular Formula C23 D5 H37 N . Cl
Formula Weight 372.332 g/mol
12

Benzyl-2,3,4,5,6-d5-dimethyl-n-dodecylammonium Chloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 345.0169
InChI Formula InChI=1 S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18 H,4-12,16,19-20H2,1-3H3;1 H/q+1;/p-1/i13D,14 D,15 D,17 D,18 D;
Chemical Name or Material Benzyldimethyldodecylammonium D5 (phenyl D5) Chloride
SMILES [Cl-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCCCC)c([2 H])c1[2 H]
Synonym Benzyldimethyldodecylammonium D5 (phenyl D5) Chloride,N-Dodecyl-N,N-dimethylbenzene-d5-methanaminium chloride,(Benzyl-2,3,4,5-d5)dimethyldodecylammonium chloride
Recommended Storage Room Temperature
IUPAC Name dodecyl-dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium;chloride
Molecular Formula C21 D5 H33 N . Cl
Formula Weight 344.3007 g/mol
13

Benzyl-2,3,4,5,6-d5-dimethyl-n-tetradecylammonium Bromide, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1515861-68-3
Molecular Weight (g/mol) 417.5211
InChI Formula InChI=1 S/C23H42N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20 H,4-14,18,21-22H2,1-3H3;1 H/q+1;/p-1/i15D,16 D,17 D,19 D,20 D;
Chemical Name or Material Benzyl-2,3,4,5,6-d5-dimethyl-n-tetradecylammonium Bromide
SMILES [Br-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCCCCCC)c([2 H])c1[2 H]
Synonym Benzene-2,3,4,5,6-d5-methanaminium, N,N-dimethyl-N-tetradecyl-, bromide (1:1) (ACI),N-Tetradecyl-N,N-dimethylbenzene-d5-methanaminium bromide,(Benzyl-2,3,4,5-d5)dimethyltetradecylammonium bromide,Benzyldimethyltetradecylammonium-D5 (phenyl-D5) Bromide
Recommended Storage Room Temperature
IUPAC Name dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-tetradecylazanium;bromide
Molecular Formula C23 D5 H37 N . Br
Formula Weight 416.2814 g/mol
14

Benzyl-2,3,4,5,6-d5-dimethyl-n-hexadecylammonium Chloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 401.1232
InChI Formula InChI=1 S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22 H,4-16,20,23-24H2,1-3H3;1 H/q+1;/p-1/i17D,18 D,19 D,21 D,22 D;
Chemical Name or Material Benzyldimethylhexadecylammonium D5 (phenyl D5) Chloride
SMILES [Cl-].[2 H]c1c([2 H])c([2 H])c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c([2 H])c1[2 H]
Synonym Benzyldimethylhexadecylammonium D5 (phenyl D5) Chloride
Recommended Storage Room Temperature
IUPAC Name hexadecyl-dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium;chloride
Molecular Formula C25 D5 H41 N . Cl
Formula Weight 400.3633 g/mol
15

Benzyl-2,3,4,5,6-d5-dimethyl-n-dodecylammonium Chloride, TRC

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Molecular Weight (g/mol) 345.02
InChI Formula InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1/i13D,14D,15D,17D,18D;
Chemical Name or Material Benzyl-2,3,4,5,6-d5-dimethyl-n-dodecylammonium Chloride
SMILES [2H]C1=C([2H])C([2H])=C([2H])C([2H])=C1C[N+](C)(C)CCCCCCCCCCCC.[Cl-]
Recommended Storage -20°C
IUPAC Name N,N-dimethyl-N-((phenyl-d5)methyl)dodecan-1-aminium chloride
Molecular Formula C21H33D5ClN
Formula Weight 344.3