CAS 3724-65-0

Chemistry

Chemistry

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

Also known as: 107-93-7, (e)-but-2-enoic acid, Trans-2-butenoic acid, Trans-crotonic acid, 3724-65-0, (e)-2-butenoic acid

Molecular Formula

C₄H₆O₂

Molecular Weight

86.09 g/mol

InChI Key

LDHQCZJRKDOVOX-NSCUHMNNSA-N

FDA UNII

YW5WZZ4O5Q

butenoic acid is a natural product found in Coffea arabica, Daucus carota, and Croton tiglium with data available.

1 2D Structure

CAS 3724-65-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enoic acid

2.1.2 InChI

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

2.1.3 InChI Key

LDHQCZJRKDOVOX-NSCUHMNNSA-N

2.1.4 Canonical SMILES

CC=CC(=O)O

2.1.5 Isomeric SMILES

C/C=C/C(=O)O

2.2 Other Identifiers

2.2.1 UNII

YW5WZZ4O5Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-methylacrylic Acid

2. Trans-2-butenoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 107-93-7

2. (e)-but-2-enoic Acid

3. Trans-2-butenoic Acid

4. Trans-crotonic Acid

5. 3724-65-0

6. (e)-2-butenoic Acid

7. (e)-crotonic Acid

8. 3-methylacrylic Acid

9. Butenoic Acid

10. 2-butenoic Acid

11. (2e)-but-2-enoic Acid

12. Alpha-butenoic Acid

13. 2-butenoic Acid, (e)-

14. Beta-methylacrylic Acid

15. 2-butenoic Acid, (2e)-

16. Alpha-crotonic Acid

17. Solid Crotonic Acid

18. Beta-methacrylic Acid

19. Kyselina Krotonova

20. Crotonic Acid, (e)-

21. Crotonicacid

22. (2e)-2-butenoic Acid

23. Nsc 8751

24. 2-butenoate

25. 2e-butenoic Acid

26. Nsc 206946

27. Acrylic Acid, 3-methyl-

28. Nsc-8751

29. Yw5wzz4o5q

30. 2-butenoic Acid, Homopolymer

31. Chebi:41131

32. Nsc8751

33. Alpha-butenoate

34. .alpha.-crotonic Acid

35. Trans-2-butenoate

36. B-methylacrylic Acid

37. (2e)-2-butenoate

38. (e)-but-2-enoate

39. (2e)-but-2-enoate

40. C4:1n-2

41. Kyselina Krotonova [czech]

42. Ch3ch=chcooh

43. 26007-90-9

44. Hsdb 2814

45. Einecs 203-533-9

46. Einecs 223-077-4

47. Unii-yw5wzz4o5q

48. Un2823

49. Chebi:17217

50. Brn 1098434

51. Brn 1719943

52. Crotonsaeure

53. Butenoate

54. A-butenoate

55. A-butenoic Acid

56. A-crotonic Acid

57. Acide Crotonique

58. Ai3-06287

59. 2-butenoicacid

60. 2-butenic Acid

61. Trans-crotonicacid

62. Nsc-206946

63. Un 2823

64. B-methacrylic Acid

65. Mfcd00002701

66. Crotonic Acid, Solid

67. Crotonic Acid, Liquid

68. E-but-2-enoic Acid

69. 3-methyl-acrylic Acid

70. Crotonic Acid, 98%

71. Crotonic Acid, Solid [un2823] [corrosive]

72. Ec 203-533-9

73. Crotonic Acid [mi]

74. Crotonic Acid [hsdb]

75. Crotonic Acid [inci]

76. 4-02-00-01498 (beilstein Handbook Reference)

77. Crotonic Acid, Trans-

78. .beta.-methacrylic Acid

79. Chembl1213528

80. Fema No. 3908

81. Dtxsid30880973

82. Zinc901132

83. Amy11255

84. Hy-y1644

85. Bbl027395

86. Bdbm50427207

87. Lmfa01030195

88. Rb8002

89. Stl146356

90. (e)-2-butenoic Acid [fhfi]

91. Akos000119656

92. At32243

93. Db02074

94. Ncgc00249105-01

95. Db-029600

96. Db-029602

97. Cs-0017976

98. C01771

99. Crotonic Acid, Liquid [un2823] [corrosive]

100. A902650

101. Q414207

102. J-002036

103. Q-101243

104. F2191-0211

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₄H₆O₂
Molecular Weight	86.09 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	86.036779430 g/mol
Monoisotopic Mass	86.036779430 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	73.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

...IT /CROTONIC ACID/ IS KNOWN TO BE CONVERTED TO BETA-HYDROXYBUTYRYL-COA BY THE ENZYME KNOWN AS CROTONASE ENOYL CoA HYDRATE PRESENT IN LIVER & OTHER TISSUES.

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1795