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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

(E,E,E,E,E,E,E,E)- Tetrahydro-2-[(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)oxy]-2H-pyran-d6, TRC

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Molecular Weight (g/mol) 721.222
InChI Formula InChI=1S/C50H82O2/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)38-40-52-50-37-11-12-39-51-50/h21,23,25,27,29,31,33,35,38,50H,11-20,22,24,26,28,30,32,34,36-37,39-40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-38+/i1D3,2D3
Chemical Name or Material (E,E,E,E,E,E,E,E)- Tetrahydro-2-[(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)oxy]-2H-pyran-d6
SMILES [2H]C([2H])([2H])C(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COC1CCCCO1)\C)\C)\C)\C)\C)\C)\C)\C)C([2H])([2H])[2H]
Synonym 2-(((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)oxy)tetrahydro-2H-pyran-d6
IUPAC Name 2-[(2E,6E,10E,14E,18E,22E,26E,30E)-36,36,36-trideuterio-3,7,11,15,19,23,27,31-octamethyl-35-(trideuteriomethyl)hexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy]oxane
Molecular Formula C50 D6 H76 O2
Formula Weight 720.669
2

E,E-Dienestrol-d6, TRC

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Percent Purity >95
Molecular Weight (g/mol) 272.37
InChI Formula InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+/i3D,4D,9D,10D,11D,12D
Chemical Name or Material E,E-Dienestrol-d6
SMILES OC1=C([2H])C=C(C(/C(C2=CC([2H])=C(O)C([2H])=C2)=C([2H])/C)=C([2H])\C)C=C1[2H]
Synonym 3,4-Bis(4-hydroxyphenyl)-2,4-hexadiene-d4,α-Dienestro-d6,4,4'-[(1E,2E)-1,2-Diethylidene-1,2-ethanediyl]bis-phenol-d6,4,4'-(1,2-Diethylidene-1,2-ethanediyl)bis-phenol-d6
Purity Grade Notes HPLC
Recommended Storage -20°C
Molecular Formula C18H12D6O2
3

(E,E)-Bisdemethoxycurcumin-d8, TRC

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Molecular Weight (g/mol) 316.38
InChI Formula InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+/i1D,2D,3D,4D,7D,8D,9D,10D
Chemical Name or Material (E,E)-Bisdemethoxycurcumin-d8
SMILES O=C(CC(/C=C/C1=C([2H])C([2H])=C(O)C([2H])=C1[2H])=O)/C=C/C2=C([2H])C([2H])=C(O)C([2H])=C2[2H]
Synonym (1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione-d8,(E,E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione-d8,Bisdemethoxycurcumin-d8,Bisdesmethoxycurcumin-d8,Curcumin III-d8,Didemethoxycurcumin-d8
Recommended Storage -20°C
IUPAC Name (1E,6E)-1,7-bis(2,3,5,6-tetradeuterio-4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Molecular Formula C19H8D8O4
4

(E,E)-Farnesol-13C3, TRC

Molecular Formula: C1213C3H26O Molecular Weight (g/mol): 225.34 Synonym: (2E,6E)-3,7-Dimethyl-11-(methyl-13C)-2,6,10-dodecatrien-11,12-13C2-1-ol,(E,E)-3,7-Dimethyl-11-(methyl-13C)-2,6,10-dodecatrien-11,12-13C2-1-ol SMILES: [13CH3]/[13C]([13CH3])=C\CC/C(C)=C/CC/C(C)=C/CO

Molecular Weight (g/mol) 225.34
SMILES [13CH3]/[13C]([13CH3])=C\CC/C(C)=C/CC/C(C)=C/CO
Synonym (2E,6E)-3,7-Dimethyl-11-(methyl-13C)-2,6,10-dodecatrien-11,12-13C2-1-ol,(E,E)-3,7-Dimethyl-11-(methyl-13C)-2,6,10-dodecatrien-11,12-13C2-1-ol
Molecular Formula C1213C3H26O
5

Bisphenol E-d12, TRC

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Percent Purity >95
Molecular Weight (g/mol) 226.33
InChI Formula InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D
Chemical Name or Material Bisphenol E-d12
SMILES OC(C([2H])=C1[2H])=C([2H])C([2H])=C1C([2H])(C([2H])([2H])[2H])C2=C([2H])C([2H])=C(O)C([2H])=C2[2H]
Synonym 4,4'-Ethylidenedi-phenol-d12,1,1-Bis(4-hydroxyphenyl)ethane-d12,4,4'-Ethylidenebisphenol-d12,4,4'-Ethylidenediphenol-d12,Bisphenol AD-d12
Purity Grade Notes HPLC
Recommended Storage +4°C
IUPAC Name 2,3,5,6-tetradeuterio-4-[1,2,2,2-tetradeuterio-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]phenol
Molecular Formula C14H2D12O2
6

Bisphenol E-13C6, TRC

Molecular Formula: C813C6H14O2 Molecular Weight (g/mol): 220.22 Synonym: 4,4'-Ethylidenedi-phenol,1,1-Bis(4-hydroxyphenyl)ethane,4,4'-Ethylidenebisphenol,4,4'-Ethylidenediphenol,Bisphenol AD IUPAC Name: 4-[1-(4-hydroxyphenyl)ethyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol SMILES: O[13C]([13C]([H])=[13C]1[H])=[13C]([H])[13C]([H])=[13C]1C(C)C2=CC=C(O)C=C2

Molecular Weight (g/mol) 220.22
SMILES O[13C]([13C]([H])=[13C]1[H])=[13C]([H])[13C]([H])=[13C]1C(C)C2=CC=C(O)C=C2
Synonym 4,4'-Ethylidenedi-phenol,1,1-Bis(4-hydroxyphenyl)ethane,4,4'-Ethylidenebisphenol,4,4'-Ethylidenediphenol,Bisphenol AD
IUPAC Name 4-[1-(4-hydroxyphenyl)ethyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Molecular Formula C813C6H14O2
7

(E/Z)-Tamoxifen-d5, TRC

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Molecular Weight (g/mol) 376.55
InChI Formula InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-/i1D3,4D2
Chemical Name or Material (E/Z)-Tamoxifen-d5
SMILES [2H]C([2H])(C([2H])(/C(C1=CC=CC=C1)=C(C2=CC=C(OCCN(C)C)C=C2)\C3=CC=CC=C3)[2H])[2H]
Recommended Storage -20°C
Molecular Formula C26H24D5NO
8

(E/Z)-Flupentixol-d4 Dihydrochloride, TRC

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Percent Purity >95
Molecular Weight (g/mol) 511.46
InChI Formula InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/i14D2,15D2
Chemical Name or Material (E/Z)-Flupentixol-d4 Dihydrochloride
SMILES OC([2H])([2H])C([2H])([2H])N(CC1)CCN1CC/C=C2C3=C(C=CC(C(F)(F)F)=C3)SC4=C\2C=CC=C4
Synonym 4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazineethanol-d4 Dihydrochloride,Emergil-d4,FX 703-d4,Metamin-d4,Siplarol-d4
Purity Grade Notes HPLC
Recommended Storage -20°C
Molecular Formula C23H23D4Cl2F3N2OS
9

(E)-Mycophenolate Mofetil-d4 (morpholinylethyl-d4), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1132748-21-0
Molecular Weight (g/mol) 437.52
InChI Formula InChI=1 S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26 H,5-14H2,1-3H3/b15-4+/i10D2,13D2
Chemical Name or Material Mycophenolate mofetil-D4
SMILES [2 H]C([2 H])(OC(=O)CC\C(=C\Cc1c(O)c2C(=O)OCc2c(C)c1OC)\C)C([2 H])([2 H])N3CCOCC3
Recommended Storage Room Temperature
IUPAC Name (1,1,2,2-tetradeuterio-2-morpholin-4-ylethyl) (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1 H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular Formula C23 2H4 H27 N O7
Formula Weight 437.2352 g/mol
10

1,1,2-Trimethyl-1H-benzo[e]indole-d6, TRC

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Molecular Weight (g/mol) 215.323
InChI Formula InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3/i2D3,3D3
Chemical Name or Material 1,1,2-Trimethyl-1H-benzo[e]indole-d6
SMILES [2H]C([2H])([2H])C1(C(=Nc2ccc3ccccc3c12)C)C([2H])([2H])[2H]
IUPAC Name 2-methyl-1,1-bis(trideuteriomethyl)benzo[e]indole
Molecular Formula C15 D6 H9 N
Formula Weight 215.158
11

Dimethomorph-d8 (morpholine-d8) (E/Z mixture), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1346606-71-0
Molecular Weight (g/mol) 395.906
InChI Formula InChI=1 S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14 H,9-12H2,1-2H3/b18-14+/i9D2,10D2,11D2,12D2
Chemical Name or Material Dimethomorph-d8
SMILES [2 H]C1([2 H])OC([2 H])([2 H])C([2 H])([2 H])N(C(=O)\C=C(/c2ccc(Cl)cc2)\c3ccc(OC)c(OC)c3)C1([2 H])[2 H]
Synonym Dimethomorph D8 (Morpholine D8)
Recommended Storage Room Temperature
IUPAC Name (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)prop-2-en-1-one
Molecular Formula C21 D8 H14 Cl N O4
Formula Weight 395.174 g/mol
12

E-N-Methyl-L-lysine-D4 Hydrochloride, TRC

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Molecular Weight (g/mol) 200.7
InChI Formula InChI=1S/C7H16N2O2.ClH/c1-9-5-3-2-4-6(8)7(10)11;/h6,9H,2-5,8H2,1H3,(H,10,11);1H/t6-;/m0./s1/i2D2,3D2;
Chemical Name or Material e-n-Methyl-L-lysine-D4 Hydrochloride
SMILES N[C@H](C(O)=O)CC([2H])([2H])C([2H])([2H])CNC.Cl
Recommended Storage +4°C
Molecular Formula C7H12D4N2O2.HCl
13

(E,Z)-Methomyl-d3 (N-methyl-d3), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1398109-07-3
Molecular Weight (g/mol) 165.23
InChI Formula InChI=1 S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/i2D3
Chemical Name or Material Methomyl D3
SMILES [2 H]C([2 H])([2 H])NC(=O)ON=C(C)SC
Synonym Methomyl D3
Recommended Storage Room Temperature
IUPAC Name methyl N-(trideuteriomethylcarbamoyloxy)ethanimidothioate
Molecular Formula C5 2H3 H7 N2 O2 S
Formula Weight 165.0651 g/mol
14

(E)-Mevinphos D6, Dr. Ehrenstorfer

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15

Benzo[e]pyrene-d12, CDN

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