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Overview of CAS 589-92-4

Client Email Product
4methylcyclohexanone
PharmaCompass
4methylcyclohexanone
Also known as: 589-92-4, 4-methylcyclohexan-1-one, Cyclohexanone, 4-methyl-, 4-methyl-1-cyclohexanone, Methyl-4 cyclohexanone-1, P-methyl cyclohexanone
Molecular Formula
C7H12O
Molecular Weight
112.172  g/mol
InChI Key
VGVHNLRUAMRIEW-UHFFFAOYSA-N
FDA UNII
0L1R78K79S

1 2D Structure

4methylcyclohexanone

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methylcyclohexan-1-one
2.1.2 InChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
2.1.3 InChI Key
VGVHNLRUAMRIEW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1CCC(=O)CC1
2.2 Other Identifiers
2.2.1 UNII
0L1R78K79S
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 589-92-4

2. 4-methylcyclohexan-1-one

3. Cyclohexanone, 4-methyl-

4. 4-methyl-1-cyclohexanone

5. Methyl-4 Cyclohexanone-1

6. P-methyl Cyclohexanone

7. Methycyclohexanone

8. Metylocykloheksanon

9. 4-methyl Cyclohexanone

10. Methyl-4 Cyclohexanone-1 [french]

11. Nsc 3816

12. Einecs 209-665-3

13. Brn 0506746

14. Metylocykloheksanon [polish]

15. 4-methyl-cyclohexanone

16. Cyclohexanone,4-methyl

17. Ai3-15916

18. Vgvhnlruamriew-uhfffaoysa-n

19. Einecs 215-556-1

20. Un2297

21. Methylcyclohexanone [un2297] [flammable Liquid]

22. Unii-0l1r78k79s

23. 4methylcyclohexanone

24. Methyl-cyclohexanone

25. Tetrahydro-p-cresol

26. Acmc-1avxu

27. Ac1l1xjs

28. Ac1q2qqc

29. 4-methylcyclohexane-1-one

30. 4-methyl-1-oxocyclohexane

31. 4-methyl-cyclohexan-1-one

32. 4-methylcyclohexanone, 99%

33. 4-07-00-00044 (beilstein Handbook Reference)

34. Ksc271e7b

35. Schembl104009

36. 4-methylcyclohexanone, >=99%

37. Dtxsid5060435

38. Ctk1h1270

39. Fema 3948

40. 5-methyl-2-oxocyclohexyl

41. Nsc3816

42. Molport-001-769-168

43. 0l1r78k79s

44. Bb_sc-6867

45. 4-methylcyclohexanone, 98% 25g

46. Acn-s002653

47. Ks-00000v7h

48. Nsc-3816

49. Zinc3861284

50. Anw-33108

51. Bbl013180

52. Mfcd00001643

53. Stl163959

54. Akos000118729

55. Acn-036217

56. Mcule-5534475096

57. Ps-5543

58. Rp19070

59. Rtr-020466

60. Tra-0205797

61. Aj-46159

62. Ak114311

63. An-21521

64. Bc219613

65. Cj-10929

66. Kb-72735

67. Ls-57333

68. Ls-57336

69. Sc-27685

70. Ab1009831

71. Tr-020466

72. Ft-0619075

73. M0199

74. St24023614

75. A832099

76. Methylcyclohexanone [un2297] [flammable Liquid]

77. I14-9086

78. J-515780

79. I14-20909

80. Z57073963

81. F0001-1540

82. Inchi=1/c7h12o/c1-6-2-4-7(8)5-3-6/h6h,2-5h2,1h

83. 40471-53-2

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 112.172 g/mol
Molecular Formula C7H12O
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass112.089 g/mol
Monoisotopic Mass112.089 g/mol
Topological Polar Surface Area17.1 A^2
Heavy Atom Count8
Formal Charge0
Complexity86.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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