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Also known as: 2960-66-9, (e)-ethyl 4-oxobut-2-enoate, Ethyl (e)-4-oxobut-2-enoate, Ethyl 4-oxobut-2-enoate, 2-butenoic acid, 4-oxo-, ethyl ester, (2e)-, (e)-4-oxo-but-2-enoic acid ethyl ester
Molecular Formula
C6H8O3
Molecular Weight
128.13  g/mol
InChI Key
SDGAEBKMHIPSAC-ONEGZZNKSA-N

CAS 2960-66-9
1 2D Structure

CAS 2960-66-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (E)-4-oxobut-2-enoate
2.1.2 InChI
InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
2.1.3 InChI Key
SDGAEBKMHIPSAC-ONEGZZNKSA-N
2.1.4 Canonical SMILES
CCOC(=O)C=CC=O
2.1.5 Isomeric SMILES
CCOC(=O)/C=C/C=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2960-66-9

2. (e)-ethyl 4-oxobut-2-enoate

3. Ethyl (e)-4-oxobut-2-enoate

4. Ethyl 4-oxobut-2-enoate

5. 2-butenoic Acid, 4-oxo-, Ethyl Ester, (2e)-

6. (e)-4-oxo-but-2-enoic Acid Ethyl Ester

7. Mfcd00236170

8. Ethyl Trans-4-oxo-2-butenoate, 96%

9. Ethyl 3-formylacrylate

10. Ethyl-(e)-4-oxobutenoate

11. (e)-ethyl 3-formylacrylate

12. (e)-ethyl4-oxobut-2-enoate

13. Ethyl (e)-4-oxo-2-butenoate

14. Ethyl-4-oxo-trans-2-butenoate

15. Fumaraldehydic Acid Ethyl Ester

16. Schembl1138071

17. Schembl1138075

18. Ethyl (2e)-4-oxo-2-butenoate

19. Ethyl (2e)-4-oxobut-2-enoate

20. Dtxsid501309387

21. Amy39019

22. Bcp16342

23. Zinc2560108

24. 4-oxo-2-butenoic Acid Ethyl Ester

25. Akos015950671

26. Cs-w020184

27. (e)-4-oxo-2-butenoic Acid Ethyl Ester

28. As-33222

29. Ls-13139

30. (2e)-4-oxo-2-butenoic Acid Ethyl Ester

31. A854714

32. J-017579

33. F0001-0915

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 128.13 g/mol
Molecular Formula C6H8O3
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass128.047344113 g/mol
Monoisotopic Mass128.047344113 g/mol
Topological Polar Surface Area43.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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