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705357

Sigma-Aldrich

3,7-Dimethylxanthine-(dimethyl-d6)

98 atom % D, 98% (CP)

Synonym(s):

2,6-Dihydroxy-3,7-dimethylpurine-(dimethyl-d6), 3,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6), Theobromine-(dimethyl-d6)

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About This Item

Empirical Formula (Hill Notation):
C7D6H2N4O2
CAS Number:
117490-40-1
Molecular Weight:
186.20
MDL number:
MFCD09952291
UNSPSC Code:
12352005
PubChem Substance ID:
329762552
NACRES:
NA.24

isotopic purity

98 atom % D

assay

98% (CP)

form

powder

technique(s)

mass spectrometry (MS): suitable

mp

345 °C

mass shift

M+6

storage temp.

−20°C

SMILES string

[2H]C([2H])([2H])N1C(=O)NC(=O)c2c1ncn2C([2H])([2H])[2H]

InChI

1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3

InChI key

YAPQBXQYLJRXSA-WFGJKAKNSA-N

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

signalword

Warning

hcodes

H302,H319

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2

Storage Class

11 - Combustible Solids

wgk_germany

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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