CAS 815-17-8

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Also known as: 815-17-8, 3,3-dimethyl-2-oxobutanoic acid, Trimethylpyruvic acid, Butanoic acid, 3,3-dimethyl-2-oxo-, Tert-butylglyoxylic acid, Pyruvic acid, trimethyl-

Molecular Formula

C₆H₁₀O₃

Molecular Weight

130.14 g/mol

InChI Key

IAWVHZJZHDSEOC-UHFFFAOYSA-N

FDA UNII

29CL615CLH

1 2D Structure

CAS 815-17-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-dimethyl-2-oxobutanoic acid

2.1.2 InChI

InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

2.1.3 InChI Key

IAWVHZJZHDSEOC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

29CL615CLH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 815-17-8

2. 3,3-dimethyl-2-oxobutanoic Acid

3. Trimethylpyruvic Acid

4. Butanoic Acid, 3,3-dimethyl-2-oxo-

5. Tert-butylglyoxylic Acid

6. Pyruvic Acid, Trimethyl-

7. Glyoxylic Acid, Tert-butyl-

8. Nsc-16648

9. Butyric Acid, 3,3-dimethyl-2-oxo-

10. 29cl615clh

11. Mfcd00154352

12. 3,3-dimethyl-2-oxo-butanoic Acid

13. Trimethlpyruvic Acid

14. Unii-29cl615clh

15. Hsdb 5757

16. Einecs 212-418-2

17. Nsc 16648

18. Trimethylpyruvic Acid.

19. Trimethylpyroracemic Acid

20. Trimethylbrenztraubensaure

21. Ai3-11509

22. Trimethylpyruvicacid

23. Dsstox_cid_7314

24. Dsstox_rid_78403

25. Trimethylpyruvic Acid, 95%

26. Dsstox_gsid_27314

27. Schembl271740

28. 3,3-dimethyl-2-oxobutanoicacid

29. Chembl3182620

30. Dtxsid9027314

31. 2-oxo-3,3-dimethylbutyric Acid

32. 3,3-dimethyl-2-oxo-butanoicaci

33. Butyric Acid,3-dimethyl-2-oxo-

34. 2-oxo-3,3-dimethylbutanoic Acid

35. Trimethylpyruvic Acid, Aldrichcpr

36. Butanoic Acid,3-dimethyl-2-oxo-

37. Chebi:180663

38. 3,3-dimethyl-2-oxo Butyric Acid

39. Act03381

40. Amy31056

41. Bcp18772

42. Nsc16648

43. Zinc1747147

44. Tox21_301454

45. Bbl101707

46. Sc1212

47. Stl555503

48. Akos006223638

49. Cs-w005305

50. Ncgc00255112-01

51. As-54581

52. Beta,beta-dimethyl-alpha-oxo-butyric Acid

53. Cas-815-17-8

54. D3609

55. Ft-0657523

56. En300-76124

57. A840151

58. Q-201887

59. Q27254409

60. Trimethylpyruvic Acid 3,3-dimethyl-2-oxobutanoic Acid

61. Z1270384364

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀O₃
Molecular Weight	130.14 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	130.062994177 g/mol
Monoisotopic Mass	130.062994177 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	141
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

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