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Also known as: 638-10-8, Ethyl 3-methylbut-2-enoate, Ethyl 3-methylcrotonate, Ethyl 3-methyl-2-butenoate, Ethyl senecioate, 2-butenoic acid, 3-methyl-, ethyl ester
Molecular Formula
C7H12O2
Molecular Weight
128.17  g/mol
InChI Key
UTXVCHVLDOLVPC-UHFFFAOYSA-N
FDA UNII
2Z69LO3855

CAS 638-10-8
ethyl 3-methylcrotonate is a natural product found in Vaccinium angustifolium with data available.
1 2D Structure

CAS 638-10-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-methylbut-2-enoate
2.1.2 InChI
InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
2.1.3 InChI Key
UTXVCHVLDOLVPC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C=C(C)C
2.2 Other Identifiers
2.2.1 UNII
2Z69LO3855
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,3-dimethylacrylic Acid Ethyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 638-10-8

2. Ethyl 3-methylbut-2-enoate

3. Ethyl 3-methylcrotonate

4. Ethyl 3-methyl-2-butenoate

5. Ethyl Senecioate

6. 2-butenoic Acid, 3-methyl-, Ethyl Ester

7. Ethyl Isobutenoate

8. 3,3-dimethylacrylic Acid Ethyl Ester

9. Ethyl Isopropylideneacetate

10. Ethyl-beta,beta-dimethyl Acrylate

11. Ethyl Dimethylacrylate

12. Crotonic Acid, 3-methyl-, Ethyl Ester

13. Nsc 61853

14. Nsc 99208

15. 3-methyl-2-butenoic Acid Ethyl Ester

16. Ethyl .beta.,.beta.-dimethylacrylate

17. Nsc-61853

18. Nsc-99208

19. 2z69lo3855

20. 3-methyl-but-2-enoic Acid Ethyl Ester

21. Ethyl Beta-methylcrotonate

22. Ethyl Isopropylidene Acetate

23. Ethyl Beta,beta-dimethylacrylate

24. Einecs 211-319-1

25. Brn 1744854

26. Ai3-32913

27. Unii-2z69lo3855

28. Ethyl3-methylbut-2-enoate

29. Nciopen2_002201

30. Ethyl .beta.-methylcrotonate

31. 4-02-00-01556 (beilstein Handbook Reference)

32. Schembl101514

33. Dimethylacrylic Acid Ethyl Ester

34. Dtxsid0060931

35. Utxvchvldolvpc-uhfffaoysa-

36. 3-methylcrotonic Acid Ethyl Ester

37. Zinc406966

38. Ethyl 3,3-dimethylacrylate, 98%

39. Senecioic Acid, Ethyl Ester

40. Nsc61853

41. Nsc99208

42. Mfcd00009187

43. Akos015841067

44. 3-methyl-2-butenoic Acid, Ethyl Ester

45. As-18468

46. Cs-0015966

47. Ft-0626359

48. Ft-0668321

49. M1441

50. O11780

51. A834532

52. W-104872

53. Q27255837

54. F8884-7003

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 128.17 g/mol
Molecular Formula C7H12O2
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass128.083729621 g/mol
Monoisotopic Mass128.083729621 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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