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

ethyl 3-methylcrotonate is a natural product found in Vaccinium angustifolium with data available.

1 2D Structure

2D Structure

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 Formula	C₇H₁₂O₂
Molecular Weight	128.17 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	128.083729621 g/mol
Monoisotopic Mass	128.083729621 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	121
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

CAS 638-10-8

CAS 638-10-8

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