CAS 553-90-2

Chemistry, 1 End Use API

Chemistry
1 End Use API

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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

CAS 553-90-2

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 Formula	C₄H₆O₄
Molecular Weight	118.09 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	118.02660867 g/mol
Monoisotopic Mass	118.02660867 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	92.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1