CAS 930-68-7

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Also known as: Cyclohex-2-enone, Cyclohex-2-en-1-one, 930-68-7, 2-cyclohexenone, Cyclohexenone, 3-oxocyclohexene

Molecular Formula

C₆H₈O

Molecular Weight

96.13 g/mol

InChI Key

FWFSEYBSWVRWGL-UHFFFAOYSA-N

FDA UNII

445160R1U6

cyclohexenone is a natural product found in Solanum stuckertii and Lindera glauca with data available.

1 2D Structure

CAS 930-68-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohex-2-en-1-one

2.1.2 InChI

InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

2.1.3 InChI Key

FWFSEYBSWVRWGL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC=CC(=O)C1

2.2 Other Identifiers

2.2.1 UNII

445160R1U6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-cyclohexen-1-one, 18o-labeled

2. 2-cyclohexen-1-one, Ion(1-)

3. 2-cyclohexenone

2.3.2 Depositor-Supplied Synonyms

1. Cyclohex-2-enone

2. Cyclohex-2-en-1-one

3. 930-68-7

4. 2-cyclohexenone

5. Cyclohexenone

6. 3-oxocyclohexene

7. Cyclohexen-3-one

8. 1-cyclohexen-3-one

9. Cyclohexen-1-one

10. 2-cyclohexene-1-one

11. Cyclohexen-2-one

12. Chebi:15977

13. Mfcd00001577

14. Nsc-59710

15. 445160r1u6

16. 2-cyclohexenone-1

17. Einecs 213-223-5

18. Nsc 59710

19. 25512-62-3

20. Brn 1280477

21. 2-cyclohexeneone

22. Unii-445160r1u6

23. A2q

24. Cyclohexenone, 18

25. 2-cyclohexane-1-one

26. Dsstox_cid_4881

27. Wln: L6v Butj

28. Epitope Id:141515

29. Dsstox_rid_77564

30. Dsstox_gsid_24881

31. 4-07-00-00124 (beilstein Handbook Reference)

32. Mls001065611

33. Chembl1439332

34. Dtxsid1024881

35. Fema No. 4517

36. Cyclohexene-1-one, 2-

37. 2-cyclohexen-1-one, >=95%

38. Bdbm217391

39. Hms3039a04

40. Nsc59710

41. Tox21_200008

42. Stl141084

43. Akos004909928

44. Zinc100004096

45. Ncgc00091479-01

46. Ncgc00091479-02

47. Ncgc00257562-01

48. Cas-930-68-7

49. Smr000568463

50. Db-057364

51. Ft-0606446

52. C02395

53. Q209370

54. J-509238

55. F0001-2243

56. Z955123690

57. 2-cyclohexen-1-one, Produced By Basf, >=98.0% (gc)

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₈O
Molecular Weight	96.13 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	96.057514874 g/mol
Monoisotopic Mass	96.057514874 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	103
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