2-Butenoic acid, anhydride

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Also known as: 623-68-7, But-2-enoic anhydride, Crotonic acid anhydride, 78957-07-0, 2-butenoic acid, anhydride, (e)-but-2-enoic anhydride

Molecular Formula

C₈H₁₀O₃

Molecular Weight

154.16 g/mol

InChI Key

VJDDQSBNUHLBTD-GGWOSOGESA-N

FDA UNII

N521PMQ949

1 2D Structure

CAS 623-68-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-but-2-enoyl] (E)-but-2-enoate

2.1.2 InChI

InChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3/b5-3+,6-4+

2.1.3 InChI Key

VJDDQSBNUHLBTD-GGWOSOGESA-N

2.1.4 Canonical SMILES

CC=CC(=O)OC(=O)C=CC

2.1.5 Isomeric SMILES

C/C=C/C(=O)OC(=O)/C=C/C

2.2 Other Identifiers

2.2.1 UNII

N521PMQ949

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 623-68-7

2. But-2-enoic Anhydride

3. Crotonic Acid Anhydride

4. 78957-07-0

5. 2-butenoic Acid, Anhydride

6. (e)-but-2-enoic Anhydride

7. [(e)-but-2-enoyl] (e)-but-2-enoate

8. 2-butenoic Anhydride

9. N521pmq949

10. Nsc-97397

11. Anhydrid Kyseliny Krotonove

12. Hsdb 2815

13. Anhydrid Kyseliny Krotonove [czech]

14. Einecs 210-807-1

15. Nsc 97397

16. Unii-n521pmq949

17. But-2-enoicanhydride

18. Di(2-butenoic)anhydride

19. Crotonic Acid Anhydrous??

20. Crotonic Anhydride, 95%

21. Schembl16503

22. Schembl16505

23. Trans-crotonic Acid Anhydride

24. Wln: 2u1vov1u2

25. (e)-crotonic Anhydride

26. Trans-crotonic Anhydride

27. Crotonic Anhydride [hsdb]

28. Dtxsid50870710

29. 2-butenoic Acid, 1,1'-anhydride

30. Nsc97397

31. Mfcd00009286

32. Zinc95818015

33. Akos015912798

34. Bs-42282

35. (e)-but-2-enoic Acid [(e)-but-2-enoyl] Ester

36. A833742

37. Q27284563

38. 2-butenoic Acid, 1,1'-anhydride, (2e,2'e)-

2.4 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀O₃
Molecular Weight	154.16 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	154.062994177 g/mol
Monoisotopic Mass	154.062994177 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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