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2D Structure
Also known as: 553-90-2, Ethanedioic acid, dimethyl ester, Methyl oxalate, Oxalic acid dimethyl ester, Oxalic acid, dimethyl ester, Dimethyl ethanedioate
Molecular Formula
C4H6O4
Molecular Weight
118.09  g/mol
InChI Key
LOMVENUNSWAXEN-UHFFFAOYSA-N
FDA UNII
IQ3Q79344S

dimethyl oxalate is a natural product found in Astragalus mongholicus and Astragalus membranaceus with data available.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dimethyl oxalate
2.1.2 InChI
InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
2.1.3 InChI Key
LOMVENUNSWAXEN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C(=O)OC
2.2 Other Identifiers
2.2.1 UNII
IQ3Q79344S
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 553-90-2

2. Ethanedioic Acid, Dimethyl Ester

3. Methyl Oxalate

4. Oxalic Acid Dimethyl Ester

5. Oxalic Acid, Dimethyl Ester

6. Dimethyl Ethanedioate

7. Iq3q79344s

8. Nsc-9374

9. Ethanedioic Acid, 1,2-dimethyl Ester

10. Dimethyl Ester Of Oxalic Acid

11. Nsc 9374

12. Einecs 209-053-6

13. Mfcd00008442

14. Unii-iq3q79344s

15. Ai3-21214

16. Oxalic Acid Dimethyl

17. Schembl8295

18. Methyl Oxalate [mi]

19. Chebi:6859

20. Dimethyl Oxalate [inci]

21. Dtxsid9060287

22. Nsc9374

23. Amy37133

24. Zinc1532047

25. Bbl011507

26. Stl146620

27. Akos000269022

28. Dimethyl Oxalate, Reagentplus(r), 99%

29. As-12646

30. Ft-0625150

31. O0080

32. En300-20093

33. E78838

34. Dimethyl Oxalate, Vetec(tm) Reagent Grade, 98%

35. A830619

36. Q412931

37. Q-200995

38. F0001-1452

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 118.09 g/mol
Molecular Formula C4H6O4
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass118.02660867 g/mol
Monoisotopic Mass118.02660867 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity92.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1