CAS 105-50-0

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Also known as: 105-50-0, Diethyl 3-oxopentanedioate, Diethyl 3-oxoglutarate, 1,5-diethyl 3-oxopentanedioate, Pentanedioic acid, 3-oxo-, diethyl ester, Ethyl acetonedicarboxylate

Molecular Formula

C₉H₁₄O₅

Molecular Weight

202.20 g/mol

InChI Key

ZSANYRMTSBBUCA-UHFFFAOYSA-N

FDA UNII

Q0CC9NL00V

1 2D Structure

CAS 105-50-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 3-oxopentanedioate

2.1.2 InChI

InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3

2.1.3 InChI Key

ZSANYRMTSBBUCA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(=O)CC(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

Q0CC9NL00V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 105-50-0

2. Diethyl 3-oxopentanedioate

3. Diethyl 3-oxoglutarate

4. 1,5-diethyl 3-oxopentanedioate

5. Pentanedioic Acid, 3-oxo-, Diethyl Ester

6. Ethyl Acetonedicarboxylate

7. Diethyl Acetonedicarboxylate

8. Ethyl 3-oxoglutarate

9. 3-oxopentanedioic Acid Diethyl Ester

10. Acetonedicarboxylic Acid Diethyl Ester

11. Diethyl Acetone-1,3-dicarboxylate

12. Diethyl Acetone Dicarboxylate

13. 3-oxoglutaric Acid, Diethyl Ester

14. Diethyl 1,3-acetone Dicarboxylate

15. Diethyl .beta.-oxoglutarate

16. Glutaric Acid, 3-oxo-, Diethyl Ester

17. Diethyl Beta-oxoglutarate

18. Nsc 9013

19. Mfcd00009200

20. Pentanedioic Acid, 3-oxo-, 1,5-diethyl Ester

21. Acetonedicarboxylic Acid, Diethyl Ester

22. Diethyl .beta.-ketoglutarate

23. Q0cc9nl00v

24. Diethyl Acetonedicarboxylate (van)

25. Nsc-9013

26. Einecs 203-302-2

27. Butanoic Acid, (ethoxycarbonyl)-3-oxo-, Ethyl Ester

28. 3-oxo-pentanedioic Acid Diethyl Ester

29. 3-oxopentanedioic Acid, Diethyl Ester

30. 1,3-acetonedicarboxylic Acid Diethyl Ester

31. Ai3-06002

32. Diethyl1,3-acetonedicarboxylate

33. Diethylacetone-1,3-dicarboxylate

34. Diethyl-3-oxoglutarate

35. Diethyl 3-ketoglutarate

36. Diethyl-2-oxopropane-1

37. Diethyl 3-oxopentandioate

38. Diethyl-3-oxo- Glutarate

39. Unii-q0cc9nl00v

40. Diethyl Acetone-dicarboxylate

41. Schembl155563

42. 2,2-diethyl-3-oxopentanedioate

43. Dtxsid1059317

44. 3-oxoglutaric Acid Diethyl Ester

45. Nsc9013

46. 3-oxo-glutaric Acid Diethyl Ester

47. Str00630

48. Stl183290

49. Akos009156832

50. Ac-3562

51. Cs-w015515

52. Hy-w014799

53. Sb67313

54. Diethyl 1,3-acetonedicarboxylate, 96%

55. 31096-04-5

56. Sy005414

57. A0055

58. Ft-0624813

59. Ft-0698210

60. .beta.-ketoglutaric Acid Diethyl Ester

61. En300-36016

62. Diethyl 2-oxopropane-1,3-dicarboxylate

63. Glutaric Acid, .beta.-oxo-, Diethyl Ester

64. J-001438

65. J-520261

66. F0001-0106

67. Z362599474

68. Diethyl 1,3-acetonedicarboxylate, Technical, >=90% (gc)

69. Diethyl Acetone-1,3-dicarboxylate Or 3-oxo-pentanedioic Acid, Diethy Ester

70. Inchi=1/c9h14o5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6h2,1-2h

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄O₅
Molecular Weight	202.20 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.7
Heavy Atom Count	14
Formal Charge	0
Complexity	199
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