Skip to Content
Merck
All Photos(1)

Key Documents

View All Documentation

Safety Information

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)

Sign Into View Organizational & Contract Pricing
All Photos(1)

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

Signal Word

Warning

Hazard Statements

H302,H319

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2

Storage Class Code

11 - Combustible Solids

WGK

WGK 1

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

705357-2MG:
705357-5MG-PW:
705357-BULK:
705357-1MG:
705357-5MG:
705357-2MG-PW:
705357-VAR:

Choose from one of the most recent versions:

Certificates of Analysis (COA)

Lot/Batch Number
MBBD1776
MBBC8674
MBBC7851
MBBC7298
MBBC3605

Don't see the Right Version?

If you require a particular version, you can look up a specific certificate by the Lot or Batch number.

Search for a COA

Already Own This Product?

Find documentation for the products that you have recently purchased in the Document Library.

Visit the Document Library

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service