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Synopsis

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Chemistry

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Also known as: 504-02-9, Cyclohexane-1,3-dione, Dihydroresorcinol, 1,3-cyclohexandione, Hydroresorcinol, Resorcinol, dihydro-

Molecular Formula

C₆H₈O₂

Molecular Weight

112.13 g/mol

InChI Key

HJSLFCCWAKVHIW-UHFFFAOYSA-N

FDA UNII

6UK3D2BXJT

1 2D Structure

1,3-Cyclohexanedione

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohexane-1,3-dione

2.1.2 InChI

InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

2.1.3 InChI Key

HJSLFCCWAKVHIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)CC(=O)C1

2.2 Other Identifiers

2.2.1 UNII

6UK3D2BXJT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 504-02-9

2. Cyclohexane-1,3-dione

3. Dihydroresorcinol

4. 1,3-cyclohexandione

5. Hydroresorcinol

6. Resorcinol, Dihydro-

7. 1,3 Cyclohexanedione

8. 1,3-cyclohexanone

9. 1,3-benzenediol, Dihydro-

10. Cyclohexane-1,3-quinone

11. Mfcd00001585

12. 6uk3d2bxjt

13. Chebi:17766

14. Nsc-57477

15. 1,3-cyclohexane Dione

16. Unii-6uk3d2bxjt

17. Cyclohexan-1

18. 1, Dihydro-

19. 1,3-cyclohexandion

20. Einecs 207-980-0

21. Nsc 57477

22. 1,3 Cyclohexandione

23. 1,3-cylohexanedione

24. 1.3-cyclohexanedione

25. 3,5-cyclohexanedione

26. Cyclohexane-1,3dione

27. Cyclohexane1,3-dione

28. 1,3-cyclohexane-dione

29. Cyclohexan-1,3-dione

30. Cyclohexane 1,3-dione

31. Cyclohexane-1,3-dione; Dihydroresorcinol

32. Cyclohexan- 1,3-dione

33. Ai3-11062

34. Cyclo-hexane-1,3-dione

35. Wln: L6v Cvtj

36. Ec 207-980-0

37. Dsstox_cid_24433

38. Dsstox_rid_80224

39. Dsstox_gsid_44433

40. Benzil-related Compound, 49

41. 1,3-cyclohexanedione, 97%

42. Dihydroresorcinol [mi]

43. Schembl106541

44. Chembl363919

45. Dtxsid1044433

46. 1,3-cyclohexanedione-[13c3]

47. 1,3-cyclohexanedione-[13c6]

48. Bdbm22770

49. Cyclohexa-3,5-diene-1,3-diol

50. Bcp24444

51. Nsc57477

52. Str00599

53. Tox21_302158

54. Stl145900

55. Akos000119320

56. Zinc100003028

57. Ac-6960

58. Bcp9000566

59. Cs-w007466

60. Pb42931

61. Ncgc00255863-01

62. Cas-504-02-9

63. Sy004453

64. Db-027323

65. Am20070493

66. Ft-0606599

67. C01066

68. A828104

69. J-520150

70. Q15401966

71. F0001-1313

72. 1,3-cyclohexanedione, Purum, For Fluorescence, >=97.0% (t)

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₈O₂
Molecular Weight	112.13 g/mol
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	112.052429494 g/mol
Monoisotopic Mass	112.052429494 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	113
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

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