CAS 541-47-9

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Also known as: 541-47-9, 3-methylbut-2-enoic acid, Senecioic acid, 3-methylcrotonic acid, 2-butenoic acid, 3-methyl-, 3-methyl-2-butenoic acid

Molecular Formula

C₅H₈O₂

Molecular Weight

100.12 g/mol

InChI Key

YYPNJNDODFVZLE-UHFFFAOYSA-N

FDA UNII

EKV8I38F9I

,-dimethacrylate is a natural product found in Farfugium japonicum, Senecio magnificus, and other organisms with data available.

1 2D Structure

CAS 541-47-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methylbut-2-enoic acid

2.1.2 InChI

InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

2.1.3 InChI Key

YYPNJNDODFVZLE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CC(=O)O)C

2.2 Other Identifiers

2.2.1 UNII

EKV8I38F9I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Beta,beta-dimethylacrylic Acid

2. Beta-methylcrotonic Acid

3. Senecioic Acid

2.3.2 Depositor-Supplied Synonyms

1. 541-47-9

2. 3-methylbut-2-enoic Acid

3. Senecioic Acid

4. 3-methylcrotonic Acid

5. 2-butenoic Acid, 3-methyl-

6. 3-methyl-2-butenoic Acid

7. Senecic Acid

8. Beta,beta-dimethylacrylic Acid

9. Crotonic Acid, 3-methyl-

10. Beta,beta-dimethacrylic Acid

11. Beta-methylcrotonic Acid

12. 3-methyl Crotonic Acid

13. 3,3-dimethyl Acrylic Acid

14. Fema No. 3187

15. Beta,beta-dimethyl Acrylic Acid

16. Nsc 2549

17. 3-methyl-but-2-enoic Acid

18. Kyselina 3-methyl-2-butenova

19. Mfcd00004366

20. .beta.-methylcrotonic Acid

21. Ekv8i38f9i

22. Chebi:37127

23. Nsc2549

24. .beta.,.beta.-dimethacrylic Acid

25. .beta.,.beta.-dimethylacrylic Acid

26. Nsc-2549

27. Lmfa01020097

28. Nsc-97179

29. 3-methyl-2-butenoate

30. Wln: Qv1uy1&1

31. 3,3-dimethylacrylicacid

32. Einecs 208-782-7

33. Unii-ekv8i38f9i

34. Kyselina 3-methyl-2-butenova [czech]

35. Brn 1720305

36. Senecate

37. Senecioate

38. Ai3-23985

39. B-methylcrotonate

40. 3-methylcrotonate

41. Methylcrotonic Acid

42. 3-methyl-crotonate

43. Beta-methylcrotonate

44. Dimethylacrylic Acid

45. B,b-dimethylacrylate

46. B-methylcrotonic Acid

47. 3,3-dimethylacrylate

48. 3-methyl-crotonic Acid

49. Beta,beta-dimethacrylate

50. B,b-dimethylacrylic Acid

51. 3-methylbut-2-enoicacid

52. Beta,beta-dimethylacrylate

53. Beta-methylcrotonic Acid;

54. Bmse000581

55. (ch3)2c=chcooh

56. Ec 208-782-7

57. 3-methyl But-2-enoic Acid

58. Dsstox_cid_27145

59. Dsstox_rid_82151

60. Dsstox_gsid_47145

61. Schembl58395

62. 4-02-00-01555 (beilstein Handbook Reference)

63. 3-methylbut-2-enoic Acid #

64. Chembl115725

65. F3308-0464

66. 3,3-dimethyacrylic Acid

67. Dtxsid2047145

68. Schembl15940318

69. 38880_fluka

70. 3,3-dimethylacrylic Acid, 97%

71. Zinc967396

72. Bcp25289

73. Nsc97179

74. Str03265

75. Tox21_302475

76. S6247

77. Akos002251011

78. 3-methyl Crotonic Acid [fhfi]

79. Cs-w011327

80. Hy-w010611

81. Ncgc00256890-01

82. Cas-541-47-9

83. Db-021811

84. Ft-0616149

85. M0543

86. En300-20709

87. D78089

88. A935020

89. Ae-848/32066036

90. Q-200334

91. Q27117043

92. Z955123734

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₈O₂
Molecular Weight	100.12 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	100.052429494 g/mol
Monoisotopic Mass	100.052429494 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	98.6
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