CAS 2960-66-9

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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

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 Formula	C₆H₈O₃
Molecular Weight	128.13 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	128.047344113 g/mol
Monoisotopic Mass	128.047344113 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126
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