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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

Gentamicin C1A Deuterated Pentaacetate Salt, TRC

Molecular Weight (g/mol): 449.5 Synonym: O-3-Deoxy-4-C-methyl-3-(methylamino)-?-L-arabinopyranosyl-(1-6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-?-D-erythro-hexopyranosyl-(1-4)]-2-deoxy-D-streptamine Pentaacetate Salt Deuterated,Gentamicin D Acetate Deuterated,Gentamycin C1a Acetate Deuterated,Gentamicin C3 Acetate Deuterated IUPAC Name: (2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4,6-diamino-3-(((2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol (1)acetic acid(5) SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC)[C@](O)(C)CO3)[C@H](N)C[C@@H]2N)[C@H](N)CC1

Molecular Weight (g/mol) 449.5
SMILES NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC)[C@](O)(C)CO3)[C@H](N)C[C@@H]2N)[C@H](N)CC1
Synonym O-3-Deoxy-4-C-methyl-3-(methylamino)-?-L-arabinopyranosyl-(1-6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-?-D-erythro-hexopyranosyl-(1-4)]-2-deoxy-D-streptamine Pentaacetate Salt Deuterated,Gentamicin D Acetate Deuterated,Gentamycin C1a Acetate Deuterated,Gentamicin C3 Acetate Deuterated
IUPAC Name (2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4,6-diamino-3-(((2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol (1)acetic acid(5)
2

Glutathione Ammonium Salt-d5, TRC

High-purity organic molecules and analytical standards, strategically delivered worldwide to empower innovation and commercial success.

Percent Purity >95
Molecular Weight (g/mol) 312.35
InChI Formula InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/i1D2,2D2,5D
Chemical Name or Material Glutathione Ammonium Salt-d5
SMILES O=C(O)CNC([C@H](CS)NC(C([2H])([2H])C([2H])([2H])[C@]([2H])(N)C(O)=O)=O)=O
Synonym L-Glutamyl-L-cysteinyl-glycine Ammonium Salt-d5
Purity Grade Notes HPLC
Recommended Storage -20°C
Molecular Formula C10H12D5N3O6S (free acid)
3

Octanoic-d15 Acid, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 69974-55-6
Molecular Weight (g/mol) 159.3
InChI Formula InChI=1 S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2
Chemical Name or Material Octanoic acid-D15
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(=O)O
Recommended Storage Room Temperature
IUPAC Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoic acid
Molecular Formula C8 2H15 H O2
Formula Weight 159.2092 g/mol
4

Dodecanoic-d23 Acid, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 59154-43-7
Molecular Weight (g/mol) 223.46
InChI Formula InChI=1 S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2
Chemical Name or Material Lauric acid-d23
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])C([2 H])([2 H])C([2 H])([2 H])C([2 H])([2 H])C(=O)O
Recommended Storage Room Temperature
IUPAC Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoic acid
Molecular Formula C12 2H23 H O2
Formula Weight 223.322 g/mol
5

Octanoic-2,2-d2 Acid, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 64118-36-1
Molecular Weight (g/mol) 146.224
InChI Formula InChI=1 S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i7D2
Chemical Name or Material Octanoic-2,2-D2 Acid
SMILES [2 H]C([2 H])(CCCCCC)C(=O)O
Synonym Octanoic-2,2-d2 acid (9 CI, ACI),α-Dideuterooctanoic acid,Octanoic acid-d2,Octanoic-2,2-D2 acid,2,2-d2-Octanoic acid,1-Heptanecarboxylic-1,1-d2 acid,Caprylic acid-α,α-d2
Recommended Storage Room Temperature
IUPAC Name 2,2-dideuteriooctanoic acid
Molecular Formula C8 D2 H14 O2
Formula Weight 146.128 g/mol
6

Dodecanoic-2,2-d2 Acid, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 64118-39-4
Molecular Weight (g/mol) 202.3301
InChI Formula InChI=1 S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i11D2
Chemical Name or Material Dodecanoic-2,2-D2 Acid
SMILES [2 H]C([2 H])(CCCCCCCCCC)C(=O)O
Recommended Storage Room Temperature
IUPAC Name 2,2-dideuteriododecanoic acid
Molecular Formula C12 D2 H22 O2
Formula Weight 202.1902 g/mol
7

L-Glutamic Acid-13C5, TRC

CAS: 55443-55-5 Molecular Formula: 13C5H9NO4 Molecular Weight (g/mol): 152.09 Synonym: L-Glutamic-1,2,3,4,5-13C5 Acid SMILES: N[13C@@H]([13CH2][13CH2][13C](O)=O)[13C](O)=O

CAS 55443-55-5
Molecular Weight (g/mol) 152.09
SMILES N[13C@@H]([13CH2][13CH2][13C](O)=O)[13C](O)=O
Synonym L-Glutamic-1,2,3,4,5-13C5 Acid
Molecular Formula 13C5H9NO4
8

Dodecanoic-12,12,12-d3 Acid, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 79050-22-9
Molecular Weight (g/mol) 203.34
InChI Formula InChI=1 S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D3
Chemical Name or Material Lauric Acid-d3
SMILES [2 H]C([2 H])([2 H])CCCCCCCCCCC(=O)O
Synonym Dodecanoic-12,12,12-d3 Acid,Lauric-12,12,12-d3 Acid,Dodecanoic-12,12,12-d3 acid (9 CI),Lauric-12,12,12-d3 acid (6 CI),[12,12,12-2H3]Dodecanoic acid,Dodecanoic acid-12,12,12-d3,Lauric acid-12,12,12-d3
Recommended Storage Room Temperature
IUPAC Name 12,12,12-trideuteriododecanoic acid
Molecular Formula C12 D3 H21 O2
Formula Weight 203.1965 g/mol
9

L-Glutamic Acid-13C5,15N, TRC

CAS: 202468-31-3 Molecular Formula: 13C5 H9 15N O4 Molecular Weight (g/mol): 153.086 Synonym: (2S)-2-Aminopentanedioic Acid-13C5,15N IUPAC Name: (2R)-2-(^{15}N)azanyl(1,2,3,4,5-^{13}C_{5})pentanedioic acid SMILES: [15NH2][13C@H]([13CH2][13CH2][13C](=O)O)[13C](=O)O

CAS 202468-31-3
Molecular Weight (g/mol) 153.086
SMILES [15NH2][13C@H]([13CH2][13CH2][13C](=O)O)[13C](=O)O
Synonym (2S)-2-Aminopentanedioic Acid-13C5,15N
IUPAC Name (2R)-2-(^{15}N)azanyl(1,2,3,4,5-^{13}C_{5})pentanedioic acid
Molecular Formula 13C5 H9 15N O4
10

Octanoic-7,7,8,8,8-d5 Acid, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 149.242
InChI Formula InChI=1 S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2
Chemical Name or Material Octanoic-7,7,8,8,8-D5 Acid
SMILES [2 H]C([2 H])([2 H])C([2 H])([2 H])CCCCCC(=O)O
Synonym Octanoic acid-d5,Octanoic-7,7,8,8,8-D5 acid,1-Heptanecarboxylic-6,6,7,7,7-d5 acid,Caprylic acid-7,7,8,8,8-d5,7,7,8,8,8-Pentadeuterooctanoic acid
Recommended Storage Room Temperature
IUPAC Name 7,7,8,8,8-pentadeuteriooctanoic acid
Molecular Formula C8 D5 H11 O2
Formula Weight 149.146 g/mol
11

Octanoic-8,8,8-d3 Acid, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 156779-05-4
Molecular Weight (g/mol) 147.23
InChI Formula InChI=1 S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3
Chemical Name or Material Octanoic-8,8,8-D3 Acid
SMILES [2 H]C([2 H])([2 H])CCCCCCC(=O)O
Synonym Octanoic-8,8,8-d3 acid (9 CI),Octanoic acid-d3,Octanoic-8,8,8-D3 acid,8,8,8-d3-Octanoic acid,1-Heptanecarboxylic-7,7,7-d3 acid,Caprylic acid-8,8,8-d3,ω-Trideuterooctanoic acid
Recommended Storage Room Temperature
IUPAC Name 8,8,8-trideuteriooctanoic acid
Molecular Formula C8 D3 H13 O2
Formula Weight 147.134 g/mol
12

4-Fluorobenzoic-d4 Acid, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 93111-25-2
Molecular Weight (g/mol) 144.1365
InChI Formula InChI=1 S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4 H,(H,9,10)/i1D,2 D,3 D,4 D
Chemical Name or Material 4-Fluorobenzoic Acid-D4
SMILES [2 H]c1c([2 H])c(C(=O)O)c([2 H])c([2 H])c1F
Synonym Benzoic-2,3,5,6-d4 acid, 4-fluoro- (9 CI, ACI),4-Fluorobenzoic-2,3,5,6-d4 acid (ACI),4-Fluorobenzoic-d4 acid,4-Fluorobenzoic acid-2,3,5,6-d4,4-Fluorobenzoic acid-d4,4-Fluorobenzoic Acid-D4
Recommended Storage Room Temperature
IUPAC Name 2,3,5,6-tetradeuterio-4-fluorobenzoic acid
Molecular Formula C7 D4 H F O2
Formula Weight 144.0525 g/mol
13

Trifluoroacetic acid-d, 99.5%(Isotopic)

CAS: 599-00-8 Molecular Formula: C2HF3O2 Molecular Weight (g/mol): 115.029 MDL Number: MFCD00044563 InChI Key: DTQVDTLACAAQTR-DYCDLGHISA-N Synonym: trifluoroacetic acid-d,deuterotrifluoroacetic acid,acetic acid-d, trifluoro,acetic acid-d,2,2,2-trifluoro,acetic acid-d, 2,2,2-trifluoro,trifluoroacetic acid-d tfa-d,trifluoroacetic acid-d, 99.5 atom % d,tfa-d,cf3cood,trifluoroacetic 2h acid PubChem CID: 71502 IUPAC Name: deuterio 2,2,2-trifluoroacetate SMILES: C(=O)(C(F)(F)F)O

PubChem CID 71502
CAS 599-00-8
Molecular Weight (g/mol) 115.029
MDL Number MFCD00044563
SMILES C(=O)(C(F)(F)F)O
Synonym trifluoroacetic acid-d,deuterotrifluoroacetic acid,acetic acid-d, trifluoro,acetic acid-d,2,2,2-trifluoro,acetic acid-d, 2,2,2-trifluoro,trifluoroacetic acid-d tfa-d,trifluoroacetic acid-d, 99.5 atom % d,tfa-d,cf3cood,trifluoroacetic 2h acid
IUPAC Name deuterio 2,2,2-trifluoroacetate
InChI Key DTQVDTLACAAQTR-DYCDLGHISA-N
Molecular Formula C2HF3O2
14

Acetic acid-d{4}, 99.5% (Isotopic)

CAS: 1186-52-3 Molecular Formula: C2H4O2 Molecular Weight (g/mol): 64.08 MDL Number: MFCD00051051 InChI Key: QTBSBXVTEAMEQO-GUEYOVJQSA-N Synonym: acetic acid-d4,acetic-d3 acid-d,2h3 acetic 2h acid,tetradeuteroacetic acid,2 h? ethan 2 h oic acid,acetic acid d4,2h4 acetic acid,cd3cood,acetic acid d,acetic acid-d4, 99.5 atom % d PubChem CID: 2723903 SMILES: [2H]OC(=O)C([2H])([2H])[2H]

PubChem CID 2723903
CAS 1186-52-3
Molecular Weight (g/mol) 64.08
MDL Number MFCD00051051
SMILES [2H]OC(=O)C([2H])([2H])[2H]
Synonym acetic acid-d4,acetic-d3 acid-d,2h3 acetic 2h acid,tetradeuteroacetic acid,2 h? ethan 2 h oic acid,acetic acid d4,2h4 acetic acid,cd3cood,acetic acid d,acetic acid-d4, 99.5 atom % d
InChI Key QTBSBXVTEAMEQO-GUEYOVJQSA-N
Molecular Formula C2H4O2
15

Trifluoroacetic acid-d, for NMR, 99.5 atom % D

CAS: 599-00-8 Molecular Formula: C2HF3O2 Molecular Weight (g/mol): 115.029 MDL Number: MFCD00044563 InChI Key: DTQVDTLACAAQTR-DYCDLGHISA-N PubChem CID: 71502 IUPAC Name: deuterio 2,2,2-trifluoroacetate SMILES: C(=O)(C(F)(F)F)O

PubChem CID 71502
CAS 599-00-8
Molecular Weight (g/mol) 115.029
MDL Number MFCD00044563
SMILES C(=O)(C(F)(F)F)O
IUPAC Name deuterio 2,2,2-trifluoroacetate
InChI Key DTQVDTLACAAQTR-DYCDLGHISA-N
Molecular Formula C2HF3O2