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Sigma-Aldrich

Caffeine-(trimethyl-13C3)

99 atom % 13C, 99% (CP)

Synonym(s):

1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)

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About This Item

Empirical Formula (Hill Notation):
13C3C5H10N4O2
CAS Number:
78072-66-9
Molecular Weight:
197.17
MDL number:
MFCD01075576
UNSPSC Code:
12352106
PubChem Substance ID:
24872064
NACRES:
NA.12

isotopic purity

99 atom % 13C

Assay

99% (CP)

form

solid

technique(s)

mass spectrometry (MS): suitable

mp

234-236.5 °C (lit.)

mass shift

M+3

SMILES string

[13CH3]N1C(=O)N([13CH3])c2ncn([13CH3])c2C1=O

InChI

1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1

InChI key

RYYVLZVUVIJVGH-VMIGTVKRSA-N

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General description

L-Caffeine-(trimethyl-13C3) is an isotopic analogue of L-caffeine.

Application

L-Caffeine-(trimethyl-13C3) can be used
in the determination of L-Ephedrine, pseudooephedrine and caffeine in rat plasma using LC-TMS and study its toxicokinetic value.
as an internal standard for the investigation of caffeine concentration in drinking foods.

Packaging

This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302

Precautionary Statements

P264 - P270 - P301 + P312 - P501

Hazard Classifications

Acute Tox. 4 Oral

Storage Class Code

11 - Combustible Solids

WGK

WGK 1

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Stephen D Cooper et al.
Journal of analytical toxicology, 35(6), 341-348 (2011-07-12)
A rapid and simple liquid chromatography tandem mass spectrometry method was developed and validated for the simultaneous determination of L-ephedrine, pseudoephedrine, and caffeine in male Fisher-344 rat plasma at nanogram-per-milliliter concentrations for use in support of toxicology studies. Only 25
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