JECS Phenol/Paraben Clean-Up Standard (13C, 99%)
Product Code
CIL-ES-5600
CAS Number
23 AnalytesProduct Format
Mixture
Product Categories
Pharmaceutical, Veterinary Compound & Metabolite Reference Materials , Cambridge Isotope Laboratories
Product Type
Stable Isotope LabelledUnlabelled CAS Number
23 AnalytesPrice and availability
Product Information
Analyte Data
Analyte Name
Concentration
CAS Number
Molecular Structure
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2-Isopropyl-5-methylphenol (isopropyl13C3)
10 μg/mL
-
3-Methyl-4-nitrophenol ring-13C6
10 μg/mL
4-Isopropyl-3-methylphenol (4-isopropyl13C3)
10 μg/mL
-
5-Isopropyl-2-methylphenol (isopropyl13C3)
10 μg/mL
-
Benzyl 4-Hydroxybenzoate (Benzyl Paraben) (13C6)
10 μg/mL
-
n-Heptyl paraben (n-heptyl 4-hydroxybenzoate) (ring13C6)
10 μg/mL
-
Triclocarban 4-chlorophenyl-13C6
10 μg/mL
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CAS Number
Alternate CAS Number
Unlabelled CAS Number
Molecular Formula
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Molecular Weight
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Accurate Mass
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Melting Point
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Appearance/Form
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SMILES
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InChI
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IUPAC
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2-Isopropyl-5-methylphenol (isopropyl13C3)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C3 C6 H12 O2
Molecular Weight
155.17
Accurate Mass
155.0938
SMILES
[13CH3][13CH]([13CH3])c1ccc(O)cc1O
InChI
InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3/i1+1,2+1,6+1
IUPAC
4-(1-(1^{13}C)methyl(1,2-^{13}C_{2})ethyl)benzene-1,3-diol
3-Methyl-4-nitrophenol ring-13C6
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C6 C H7 N O3
Molecular Weight
159.09
Accurate Mass
159.0627
SMILES
C[13c]1[13cH][13c](O)[13cH][13cH][13c]1[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
IUPAC
5-methyl-4-nitro-(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
4-Isopropyl-3-methylphenol (4-isopropyl13C3)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C3C7H14O
Molecular Weight
153.20
Accurate Mass
153.1145
SMILES
[13CH3][13CH]([13CH3])c1ccc(O)cc1C
InChI
InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3/i1+1,2+1,7+1
IUPAC
3-methyl-4-(1-(1^{13}C)methyl(1,2-^{13}C_{2})ethyl)phenol
4-Nitrophenol (13C6)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C6H7NO3
Molecular Weight
147.08
Accurate Mass
147.0627
SMILES
ON(O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C6H7NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H/i1+1,2+1,3+1,4+1,5+1,6+1
IUPAC
4-(dihydroxyamino)(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
4-tert-Octylphenol ring-13C6
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C6 C8 H22 O
Molecular Weight
212.28
Accurate Mass
212.1872
SMILES
CC(C)(C)CC(C)(C)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3/i6+1,7+1,8+1,9+1,11+1,12+1
IUPAC
4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
5-Isopropyl-2-methylphenol (isopropyl13C3)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C3C7H14O
Molecular Weight
153.20
Accurate Mass
153.1145
SMILES
[13CH3][13CH]([13CH3])c1ccc(C)c(O)c1
InChI
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3/i1+1,2+1,7+1
IUPAC
2-methyl-5-(1-(1^{13}C)methyl(1,2-^{13}C_{2})ethyl)phenol
Benzyl 4-Hydroxybenzoate (Benzyl Paraben) (13C6)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6C8H12O3
Molecular Weight
234.20
Accurate Mass
234.0988
SMILES
O[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)OCc2ccccc2
InChI
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2/i6+1,7+1,8+1,9+1,12+1,13+1
IUPAC
benzyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
Bisphenol A-13C12
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C12 C3 H16 O2
Molecular Weight
240.20
Accurate Mass
240.1553
SMILES
CC(C)([13c]1[13cH][13cH][13c](O)[13cH][13cH]1)[13c]2[13cH][13cH][13c](O)[13cH][13cH]2
InChI
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
IUPAC
4-[2-(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Bisphenol AF ring-13C12
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C12 C3 H10 F6 O2
Molecular Weight
348.14
Accurate Mass
348.0988
SMILES
O[13c]1[13cH][13cH][13c]([13cH][13cH]1)C([13c]2[13cH][13cH][13c](O)[13cH][13cH]2)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
IUPAC
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Bisphenol F ring-13C12
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C12 C H12 O2
Molecular Weight
212.14
Accurate Mass
212.124
SMILES
O[13c]1[13cH][13cH][13c](C[13c]2[13cH][13cH][13c](O)[13cH][13cH]2)[13cH][13cH]1
InChI
InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,10+1,11+1,12+1,13+1
IUPAC
4-[(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)methyl](1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Bisphenol S ring-13C12
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C12 H10 O4 S
Molecular Weight
262.18
Accurate Mass
262.0702
SMILES
O[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)[13c]2[13cH][13cH][13c](O)[13cH][13cH]2
InChI
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
IUPAC
4-(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)sulfonyl(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Ethyl paraben ring-13C6
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6 C3 H10 O3
Molecular Weight
172.13
Accurate Mass
172.083
SMILES
CCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3/i3+1,4+1,5+1,6+1,7+1,8+1
IUPAC
ethyl 4-hydroxy(1,2,3,4,5,6-13C6)phenyl-1-carboxylate
Isobutyl Parahydroxybenzoate (13C6)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6C5H14O3
Molecular Weight
200.18
Accurate Mass
200.1144
SMILES
CC(C)COC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
IUPAC
isobutyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
Isopropyl Paraben (13C6)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6C4H12O3
Molecular Weight
186.16
Accurate Mass
186.0988
SMILES
CC(C)OC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3/i3+1,4+1,5+1,6+1,8+1,9+1
IUPAC
isopropyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
Methyl paraben ring-13C6
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6 C2 H8 O3
Molecular Weight
158.10
Accurate Mass
158.067
SMILES
COC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
IUPAC
methyl 4-hydroxy(1,2,3,4,5,6-13C6)benzoate
n-Butyl paraben ring-13C6
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C6 C5 H14 O3
Molecular Weight
200.18
Accurate Mass
200.1144
SMILES
CCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i4+1,5+1,6+1,7+1,9+1,10+1
IUPAC
butyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
n-Heptyl paraben (n-heptyl 4-hydroxybenzoate) (ring13C6)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6C8H20O3
Molecular Weight
242.26
Accurate Mass
242.1614
SMILES
CCCCCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3/i7+1,8+1,9+1,10+1,12+1,13+1
IUPAC
heptyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
Oxybenzone phenyl-13C6
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6 C8 H12 O3
Molecular Weight
234.20
Accurate Mass
234.0988
SMILES
COc1ccc(C(=O)[13c]2[13cH][13cH][13cH][13cH][13cH]2)c(O)c1
InChI
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3/i2+1,3+1,4+1,5+1,6+1,10+1
IUPAC
(1,2,3,4,5,6-^{13}C_{6})cyclohexatrienyl-(2-hydroxy-4-methoxyphenyl)methanone
p-n-Nonylphenol ring-13C6
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6 C9 H24 O
Molecular Weight
226.31
Accurate Mass
226.203
SMILES
CCCCCCCCC[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3/i10+1,11+1,12+1,13+1,14+1,15+1
IUPAC
4-nonyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Pentyl Paraben (13C6)
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6C6H16O3
Molecular Weight
214.21
Accurate Mass
214.1301
SMILES
CCCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3/i5+1,6+1,7+1,8+1,10+1,11+1
IUPAC
pentyl 4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylate
Propyl paraben ring-13C6
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C6 C4 H12 O3
Molecular Weight
186.16
Accurate Mass
186.099
SMILES
CCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3/i3+1,4+1,5+1,6+1,8+1,9+1
IUPAC
propyl 4-hydroxy(1,2,3,4,5,6-13C6)phenyl-1-carboxylate
Triclocarban 4-chlorophenyl-13C6
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
Molecular Formula
13C6 C7 H9 Cl3 N2 O
Molecular Weight
321.54
Accurate Mass
319.9982
SMILES
Cl[13c]1[13cH][13cH][13c](NC(=O)Nc2ccc(Cl)c(Cl)c2)[13cH][13cH]1
InChI
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/i1+1,2+1,3+1,4+1,8+1,9+1
IUPAC
1-(4-chloro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)-3-(3,4-dichlorophenyl)urea
Triclosan-13C12
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
13C12 H7 Cl3 O2
Molecular Weight
301.45
Accurate Mass
299.9914
SMILES
O[13c]1[13cH][13c](Cl)[13cH][13cH][13c]1O[13c]2[13cH][13cH][13c](Cl)[13cH][13c]2Cl
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
IUPAC
3-chloro-6-(2,4-dichloro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-ol
Storage & Transport Information
Country of Origin
UNITED STATES
Product Attributes
Product Type
Stable Isotope Labelled
Product Format
Mixture
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