4-Oxopentanoic Acid

Synopsis, Chemistry

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Also known as: 4-oxopentanoic acid, 123-76-2, Laevulinic acid, 4-oxovaleric acid, Pentanoic acid, 4-oxo-, Levulic acid

Molecular Formula

C₅H₈O₃

Molecular Weight

116.11 g/mol

InChI Key

JOOXCMJARBKPKM-UHFFFAOYSA-N

FDA UNII

RYX5QG61EI

levulinic acid is a natural product found in Dendronephthya hemprichi with data available.

1 2D Structure

4-Oxopentanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxopentanoic acid

2.1.2 InChI

InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

2.1.3 InChI Key

JOOXCMJARBKPKM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

RYX5QG61EI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-oxopentanoic Acid, 4-ketovaleric Acid

2. Calcium Levulate

3. Calcium Levulinate

4. Diasporal

5. Gamma-ketovaleric Acid

6. Levulinic Acid, Ammonium Salt

7. Levulinic Acid, Calcium Salt

8. Levulinic Acid, Sodium Salt

9. Magnesium Diasporal

10. Magnesium Laevulinate

11. Magnesium Levulinate

2.3.2 Depositor-Supplied Synonyms

1. 4-oxopentanoic Acid

2. 123-76-2

3. Laevulinic Acid

4. 4-oxovaleric Acid

5. Pentanoic Acid, 4-oxo-

6. Levulic Acid

7. 3-acetylpropionic Acid

8. 4-ketovaleric Acid

9. Leva

10. Gamma-ketovaleric Acid

11. Acetopropionic Acid

12. Levulinsaeure

13. Laevulic Acid

14. 4-oxo-pentanoic Acid

15. Valeric Acid, 4-oxo-

16. Beta-acetylpropionic Acid

17. Usaf Cz-1

18. Propionic Acid, 3-acetyl-

19. Fema No. 2627

20. 3-ketobutane-1-carboxylic Acid

21. Nsc 3716

22. .beta.-acetylpropionic Acid

23. Acetylpropionic Acid

24. B-acetylpropionic Acid

25. Nsc-3716

26. .gamma.-ketovaleric Acid

27. Ryx5qg61ei

28. Chebi:45630

29. Nsc3716

30. Laevulinate

31. Levulate

32. 4-ketovalerate

33. Valeric Acid, 4-oxo-(levulinic Acid)

34. Gamma-ketovalerate

35. 3-acetylpropionate

36. Beta-acetylpropionate

37. Dsstox_cid_1648

38. 4-oxopentansaeure

39. Acidum Laevulinicum

40. Dsstox_rid_76262

41. Dsstox_gsid_21648

42. 3-acetylpropionsaeure

43. Cas-123-76-2

44. Pentanoic Acid, 4-oxo

45. Einecs 204-649-2

46. Unii-ryx5qg61ei

47. Brn 0506796

48. Levulinicacid

49. Laevulinsaeure

50. Levulenic Acid

51. G-ketovalerate

52. Ai3-03377

53. B-acetylpropionate

54. 4-oxopentanoicacid

55. G-ketovaleric Acid

56. Mfcd00002796

57. Substrate Analogue, 8

58. Levulinic Acid, 98%

59. Levulinic Acid [mi]

60. Wln: Qv2v1

61. Schembl20868

62. Levulinic Acid [fcc]

63. 4-03-00-01560 (beilstein Handbook Reference)

64. Levulinic Acid [fhfi]

65. Levulinic Acid [inci]

66. Levulinic Acid, >=97%, Fg

67. Chembl1235931

68. Dtxsid8021648

69. Bdbm82191

70. Zinc586584

71. Levulinic Acid, Analytical Standard

72. Hy-y0839

73. Levulinic Acid, Natural, 99%, Fg

74. Tox21_201483

75. Tox21_302729

76. Bbl027404

77. Geo-04255

78. Lmfa01060006

79. S6207

80. Stk802043

81. Akos000119608

82. Db02239

83. Pb48051

84. Ncgc00249052-01

85. Ncgc00256314-01

86. Ncgc00259034-01

87. Vs-08535

88. Db-003710

89. Pentanoic Acid,4-oxo Mfc5 H8 O3

90. Am20080171

91. Cs-0015813

92. Ft-0627815

93. L0042

94. D70802

95. A805146

96. Q903322

97. Sr-01000944838

98. J-004982

99. J-521643

100. Sr-01000944838-1

101. F2191-0253

102. Z1270312195

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₈O₃
Molecular Weight	116.11 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	116.047344113 g/mol
Monoisotopic Mass	116.047344113 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	106
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)