CAS 762-42-5

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1 End Use APIs
16 Related Intermediates

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Also known as: 762-42-5, Dimethyl but-2-ynedioate, 2-butynedioic acid, dimethyl ester, Dimethyl 2-butynedioate, Dimethyl butynedioate, 1,4-dimethyl but-2-ynedioate

Molecular Formula

C₆H₆O₄

Molecular Weight

142.11 g/mol

InChI Key

VHILMKFSCRWWIJ-UHFFFAOYSA-N

FDA UNII

7HZA2PL15F

1 2D Structure

CAS 762-42-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl but-2-ynedioate

2.1.2 InChI

InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3

2.1.3 InChI Key

VHILMKFSCRWWIJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C#CC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

7HZA2PL15F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acetylenedicarboxylic Acid Dimethyl Ester

2. Diethyl Acetylenedicarboxylate

3. Diethylacetylenedicarboxylate

2.3.2 Depositor-Supplied Synonyms

1. 762-42-5

2. Dimethyl But-2-ynedioate

3. 2-butynedioic Acid, Dimethyl Ester

4. Dimethyl 2-butynedioate

5. Dimethyl Butynedioate

6. 1,4-dimethyl But-2-ynedioate

7. Bis(methoxycarbonyl)acetylene

8. Acetylenedicarboxylic Acid Dimethyl Ester

9. Di(carbomethoxy)acetylene

10. Dimethyl Ethynedicarboxylate

11. 1,2-bis(methoxycarbonyl)acetylene

12. Methyl Acetylenedicarboxylate

13. Acetylenedicarboxylic Acid, Dimethyl Ester

14. But-2-ynedioic Acid Dimethyl Ester

15. Dmad

16. 1,2-bis(methoxycarbonyl)ethyne

17. Dimethylacetylenedicarboxylate

18. Dimethylacetylene Dicarboxylate

19. Butynedioic Acid Dimethyl Ester

20. Mfcd00008456

21. 7hza2pl15f

22. Dimethyl Acetylene Dicarboxylate

23. Nsc-14912

24. Nsc-101119

25. 2-butynedioic Acid, 1,4-dimethyl Ester

26. Dimethyl Acetylenedicarboxylic Acid

27. Einecs 212-098-4

28. Nsc 14912

29. Unii-7hza2pl15f

30. Brn 0607063

31. Dimethyl But-2-yne-1,4-dioate

32. Dicarbomethoxyacetylene

33. Dimethyl-2-butynedioate

34. Dimethylbut-2-ynedioate

35. Bis(carbomethoxy)acetylene

36. Dimethylacetylendicarboxylate

37. Dimethyl Ethyne Dicarboxylate

38. Dimethyl Butyne-1,4-dioate

39. Wln: 1ov1uu1vo1

40. Dimethyl Acetylendicarboxylate

41. Schembl25706

42. 4-02-00-02291 (beilstein Handbook Reference)

43. Dimethyl-acetylenedicarboxylate

44. Dimethylacetylene-dicarboxylate

45. Dimethyl Acetylene-dicarboxylate

46. Dimethyl Acetylenedicarboxy-late

47. Dimethyl-acetylene Dicarboxylate

48. Chembl3248452

49. Dtxsid0061088

50. 2-butynedioic Acid Dimethyl Ester

51. Acetylenedicarboxylic Acid Dimethyl

52. Act08933

53. Cs-d0471

54. Dimethyl 1,2-acetylenedicarboxylate

55. Nsc14912

56. Str01625

57. Zinc1653258

58. Bbl036264

59. Dimethyl Acetylenedicarboxylate, 99%

60. Nsc101119

61. Stl185544

62. Akos009028881

63. Am87182

64. Ncgc00165984-01

65. Acetylene Dicarboxylic Acid Dimethyl Ester

66. Acetylene-dicarboxylic Acid Dimethyl Ester

67. Acetylene Dicarboxylic Acid, Dimethyl Ester

68. Db-056040

69. A0090

70. Ft-0625034

71. En300-19219

72. F30113

73. A838653

74. Q904788

75. W-104370

76. 1,2,3,4,6-penta-o-acetyl-5-thio-a-d-glucopyranose

77. Dimethyl But-2-ynedioate;dimethyl Acetylenedicarboxylate

78. F0001-1934

79. Z1258578247

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆O₄
Molecular Weight	142.11 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	142.02660867 g/mol
Monoisotopic Mass	142.02660867 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	184
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