CAS 10544-63-5

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Chemistry

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Also known as: 623-70-1, 10544-63-5, Ethyl (e)-but-2-enoate, 2-butenoic acid, ethyl ester, (2e)-, Ethyl trans-2-butenoate, Ethyl (e)-crotonate

Molecular Formula

C₆H₁₀O₂

Molecular Weight

114.14 g/mol

InChI Key

ZFDIRQKJPRINOQ-HWKANZROSA-N

FDA UNII

99YUC7A1X1

ethyl crotonate is a natural product found in Vitis rotundifolia, Annona reticulata, and other organisms with data available.

1 2D Structure

CAS 10544-63-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (E)-but-2-enoate

2.1.2 InChI

InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+

2.1.3 InChI Key

ZFDIRQKJPRINOQ-HWKANZROSA-N

2.1.4 Canonical SMILES

CCOC(=O)C=CC

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C

2.2 Other Identifiers

2.2.1 UNII

99YUC7A1X1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 623-70-1

2. 10544-63-5

3. Ethyl (e)-but-2-enoate

4. 2-butenoic Acid, Ethyl Ester, (2e)-

5. Ethyl Trans-2-butenoate

6. Ethyl (e)-crotonate

7. Ethyl Trans-crotonate

8. 2-butenoic Acid, Ethyl Ester

9. Crotonic Acid, Ethyl Ester

10. Crotonic Acid, Ethyl Ester, (e)-

11. Ethyl (e)-2-butenoate

12. 2-butenoic Acid, Ethyl Ester, (e)-

13. Ethyl 2-butenoate

14. Ethyl (2e)-but-2-enoate

15. Ethyl Crotonate (e)

16. Fema No. 3486

17. Trans-2-butenoic Acid Ethyl Ester

18. (e)-ethyl But-2-enoate

19. (e)-ethyl Crotonate

20. (e)-2-butenoic Acid Ethyl Ester

21. 99yuc7a1x1

22. Crotonic Acid Ethyl Ester

23. (e)-but-2-enoic Acid Ethyl Ester

24. Ethylester Kyseliny Krotonove

25. Crotonate D'ethyle, (e)-

26. Ethyl 2-butenoate, (e)-

27. Ethyl (2e)-2-butenoate

28. Nsc 4778

29. Einecs 210-808-7

30. Einecs 234-125-9

31. Un1862

32. Ethylester Kyseliny Krotonove [czech]

33. (e)-ch3ch=chcooc2h5

34. Alpha-crotonic Acid Ethyl Ester, (e)-

35. Brn 0635834

36. Brn 1720418

37. Nsc4778

38. Unii-99yuc7a1x1

39. Ai3-05622

40. Crotonic Acid Ethyl

41. Trans-ethylcrotonate

42. Ethyl Trans Crotonate

43. Ethyl Crotonate, 96%

44. Ethyl Crotonate, 99%

45. Crotonate D'ethyle, E-

46. Ethyl (e)-2-crotonate

47. Crotonic-acid-ethyl-ester

48. Ethyl(e)-but-2-enoate

49. Un 1862 (related)

50. Schembl24483

51. 77825-56-0

52. Ethyl (2e)-2-butenoate #

53. Ethyl Crotonate [fhfi]

54. Ethyl-(e)-2-butenoate

55. Ethyl-trans-2-butenoate

56. Chembl3273403

57. Dtxsid5057591

58. Ethyl Trans-2-butenoate-

59. Chebi:173393

60. Trans-but-2-enoic Acid Ethyl Ester

61. Zinc1680395

62. Bbl027753

63. Mfcd00009289

64. Stl146343

65. Akos005721070

66. Crotonic Acid Ethyl Ester [mi]

67. Ethyl-(e)-2-butenoate [fcc]

68. Ethyl Trans-2-butenoate, >=96%, Fg

69. Trans-2-butenoic Acid Ethylester

70. .alpha.-crotonic Acid Ethyl Ester, Trans-

71. Db-029759

72. Ethyl 2-butenoate; Ethyl (e)-2-butenoate

73. Ethyl Crotonate [un1862] [flammable Liquid]

74. Ethyl Trans-2-butenoate, Natural, >=97%, Fg

75. A801242

76. A833743

77. J-502032

78. Q1141618

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀O₂
Molecular Weight	114.14 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	114.068079557 g/mol
Monoisotopic Mass	114.068079557 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	94.7
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

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CAS 10544-63-5

CAS 10544-63-5

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