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Chemistry

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Also known as: 3-hydroxybutanoic acid, 300-85-6, Butanoic acid, 3-hydroxy-, Beta-hydroxybutyric acid, 625-71-8, Dl-beta-hydroxybutyric acid

Molecular Formula

C₄H₈O₃

Molecular Weight

104.10 g/mol

InChI Key

WHBMMWSBFZVSSR-UHFFFAOYSA-N

FDA UNII

TZP1275679

BUTYRIC ACID substituted in the beta or 3 position. It is one of the ketone bodies produced in the liver.

1 2D Structure

3-Hydroxybutanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxybutanoic acid

2.1.2 InChI

InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)

2.1.3 InChI Key

WHBMMWSBFZVSSR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

TZP1275679

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+ -)-3-hydroxybutyric Acid

2. 3 Hydroxybutyrate

3. 3 Hydroxybutyric Acid

4. 3-hydroxybutyrate

5. Beta Hydroxybutyrate

6. Beta Hydroxybutyric Acid

7. Beta-hydroxybutyrate

8. Beta-hydroxybutyric Acid

2.3.2 Depositor-Supplied Synonyms

1. 3-hydroxybutanoic Acid

2. 300-85-6

3. Butanoic Acid, 3-hydroxy-

4. Beta-hydroxybutyric Acid

5. 625-71-8

6. Dl-beta-hydroxybutyric Acid

7. 3 Hba

8. Dl-3-hydroxybutyric Acid

9. 3-hydroxybuttersaeure

10. Butyric Acid, 3-hydroxy-

11. Beta-hydroxybuttersaeure

12. Beta-hydroxybutyrate

13. Beta-hydroxy-n-butyric Acid

14. 3-hydroxy-butanoic Acid

15. .beta.-hydroxybutyric Acid

16. (1)-3-hydroxybutyric Acid

17. Poly-beta-hydroxybutyric Acid

18. (+-)-3-hydroxybutyric Acid

19. Beta-hydroxy-butyrate

20. (+/-)-3-hydroxybutyric Acid

21. D,l-3 Hydroxybutyrate

22. Beta-hydroxybutanoic Acid

23. Nsc 3806

24. Nsc-3806

25. Hydroxybutyric Acid, Dl-

26. .beta.-hydroxy-n-butyric Acid

27. Ai3-21675

28. 26063-00-3

29. D(-)-beta-hydroxy Butyric Acid

30. Chebi:20067

31. 3-hydroxybutyric Acid, (+/-)-

32. Tzp1275679

33. Butyric Acid, 3-hydroxy- (8ci)

34. Smr000112209

35. Poly(3-hydroxybutyrate)

36. Poly-beta-hydroxybutyrate

37. 3-hydroxybutyricacid

38. Unii-tzp1275679

39. 3-hydroxybutanoic Acid Homopolymer

40. Einecs 206-099-9

41. Einecs 210-908-0

42. 3-oh-butyric Acid

43. Bhba

44. 3- Hydroxybutyric Acid

45. 3-hydroxy-butyric Acid

46. Dl-3-hydroxybutyricacid

47. Bmse000161

48. Bmse000905

49. Schembl2731

50. (rs)-3-hydroxybutyric Acid

51. (+/-)-beta-hydroxybutyrate

52. Mls001332397

53. Mls001332398

54. 3-hydroxybutyric Acid, 95%

55. Dl-.beta.-hydroxybutyric Acid

56. (+/-)-3-hydroxybutanoic Acid

57. Chembl1162496

58. .beta.hydroxybutyric Acid

59. Dtxsid60859511

60. Nsc3806

61. (.+/-.)-3-hydroxybutyric Acid

62. Hms2270c20

63. Hms3369f13

64. Amy10050

65. Bbl027467

66. Lmfa01050005

67. Mfcd00004546

68. S1031

69. Stl377875

70. 3-hydroxybutyric Acid [inci]

71. Akos009156821

72. Ab88579

73. Ac-5701

74. Sb44475

75. Butanoic Acid, 3-hydroxy-, Homopolymer

76. .beta.-hydroxybutyric Acid [mi]

77. Beta-hydroxybutyric Acid [who-dd]

78. Vs-08544

79. Hy-113378

80. Cs-0062335

81. Ft-0605155

82. Ft-0605325

83. Ft-0615836

84. Ft-0625402

85. H0228

86. D84191

87. A833855

88. A876308

89. Q223092

90. J-016241

91. J-017776

92. 869dd3c9-3114-4be2-b4a6-6f1787476e95

93. Dl-3-hydroxybutyric Acid, (contains Polymolecular Esterification Product)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₈O₃
Molecular Weight	104.10 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	104.047344113 g/mol
Monoisotopic Mass	104.047344113 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	69.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1