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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 4746-97-8, 1,4-cyclohexanedione monoethylene acetal, 1,4-cyclohexanedione monoethylene ketal, 1,4-cyclohexanedione monoethyleneacetal, Mfcd00010214, 1,4-cyclohexanedione monoethyleneketal

Molecular Formula

C₈H₁₂O₃

Molecular Weight

156.18 g/mol

InChI Key

VKRKCBWIVLSRBJ-UHFFFAOYSA-N

1 2D Structure

Cyclohexane-1,4-Dione Monoethylene Acetal

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,4-dioxaspiro[4.5]decan-8-one

2.1.2 InChI

InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2

2.1.3 InChI Key

VKRKCBWIVLSRBJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC2(CCC1=O)OCCO2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4746-97-8

2. 1,4-cyclohexanedione Monoethylene Acetal

3. 1,4-cyclohexanedione Monoethylene Ketal

4. 1,4-cyclohexanedione Monoethyleneacetal

5. Mfcd00010214

6. 1,4-cyclohexanedione Monoethyleneketal

7. 1,4-dioxa-spiro[4.5]decan-8-one

8. 1,4-dioxaspiro(4.5)decan-8-one

9. 1,4-dioxaspiro{4.5}decan-8-one

10. 1,4-dioxaspiro[4.5]decane-8-one

11. 1,4-dioxaspiro(4.5)decane-8-one

12. Cyclohexane-1,4-dione Monoethylene Ketal

13. Schembl46361

14. Vkrkcbwivlsrbj-uhfffaoysa-

15. 4,4-(ethylenedioxy)cyclohexanone

16. Dtxsid00340791

17. Hms1668a09

18. 1,4-dioxaspiro[4.5]decan-8-on

19. 1,4 Cyclohexanedione Ethylene Ketal

20. 1,4 Dioxaspiro[4,5]decan-8-one

21. 1,4-cyclohexanedione Ethylene Ketal

22. 1,4-dioxaspiro[4,5]decan-8-one

23. 1.4-dioxaspiro[4.5]decan-8-one

24. Act02854

25. Bcp27579

26. Str01678

27. Zinc4261968

28. 1,4-dioxaspiro[4,5]decane-8-one

29. 8-oxo-1,4-dioxaspiro[4.5]decane

30. 1,4-dioxa-spiro[4,5]decan-8-one

31. 1,4-dioxaspiro[4.5]-decan-8-one

32. 1.4-dioxa-spiro[4.5]decan-8-one

33. Ac-292

34. Bbl034658

35. Ccg-41335

36. Stl185661

37. 1,4-dioxa-(4,5)spiro-8-decanone

38. 1,4-cyclohexandione Monoethylene Ketal

39. 1,4-cyclohexandione Monoethyleneacetal

40. 1,4-cylohexanedione Monoethylene Ketal

41. 1,4-dioxa-spiro[4.5] Decan-8-one

42. 1,4-dioxa-spiro[4.5]-decan-8-one

43. 1,4-dioxaspiro-[4.5]-decan-8-one

44. Akos005146024

45. 1,4-cyclohexanedione-monoethyleneacetal

46. Cs-w008827

47. Ps-8834

48. Sb67030

49. 1,4 Cyclohexanedione Monoethylene Ketal

50. 1,4-cyclohexandione Mono-ethylene Ketal

51. 1,4-cyclohexanedione Monoethlene Acetal

52. 1,4-cyclohexanedione-monoethylene Ketal

53. 1.4-cyclohexanedione Monoethylene Ketal

54. 1,4-cyclohexanedione Mono-ethyiene Ketal

55. 1,4-cyclohexanedione Mono-ethylene Ketal

56. 1,4-cyclohexanedione-mono-ethylene Ketal

57. Cyclohexane-1,4-dione Monoethyleneacetal

58. Cyclohexane-1,4-dione Monoetylene Acetal

59. 1,4-cyclo-hexanedione Monoethylene Acetal

60. 1,4-cyclohexane-dione Monoethylene Acetal

61. 1,4-cyclohexanedione Mono-ethylene Acetal

62. Sy002973

63. 1,4-cyclohexane Dione Mono Ethylene Ketal

64. Cyclohexane-1,4-dione-mono Ethylene Ketal

65. Am20070557

66. Ft-0600966

67. En300-26857

68. 1,4-cyclohexanedione Monoethylene Acetal, 97%

69. 746d978

70. 1,4-cyclohexanedione, Cyclic 1,2-ethanediyl Acetal

71. J-504004

72. Sr-01000631422-1

73. F0001-1264

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂O₃
Molecular Weight	156.18 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	156.078644241 g/mol
Monoisotopic Mass	156.078644241 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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