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Also known as: 589-92-4, 4-methylcyclohexan-1-one, Cyclohexanone, 4-methyl-, 4-methyl-1-cyclohexanone, Methylcyclohexanone, Metylocykloheksanon
Molecular Formula
C7H12O
Molecular Weight
112.17  g/mol
InChI Key
VGVHNLRUAMRIEW-UHFFFAOYSA-N
FDA UNII
0L1R78K79S

CAS 589-92-4
1 2D Structure

CAS 589-92-4

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. Methylcyclohexanone

6. Metylocykloheksanon

7. Methyl-4 Cyclohexanone-1

8. Tetrahydro-p-cresol

9. P-methyl Cyclohexanone

10. Methycyclohexanone

11. 4-methyl Cyclohexanone

12. 4-methyl-cyclohexanone

13. Cyclohexanone,4-methyl

14. 1331-22-2

15. 0l1r78k79s

16. Nsc-3816

17. Cyclohexanone, Methyl-

18. Methyl-4 Cyclohexanone-1 [french]

19. Nsc 3816

20. Einecs 209-665-3

21. Brn 0506746

22. Metylocykloheksanon [polish]

23. Unii-0l1r78k79s

24. Ai3-15916

25. 4methylcyclohexanone

26. Methyl-cyclohexanone

27. Einecs 215-556-1

28. Un2297

29. 4-methylcyclohexane-1-one

30. 4-methyl-cyclohexan-1-one

31. Methylcyclohexanone [un2297] [flammable Liquid]

32. 4-methylcyclohexanone, 99%

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

34. Schembl104009

35. 4-methylcyclohexanone, >=99%

36. Dtxsid5060435

37. Fema No. 3948

38. Fema 3948

39. Nsc3816

40. Amy17977

41. Bcp26110

42. Zinc3861284

43. 4-methylcyclohexanone [fhfi]

44. Mfcd00001643

45. Stl163959

46. Akos000118729

47. Ps-5543

48. Ft-0619075

49. M0199

50. P20542

51. A832099

52. Methylcyclohexanone [un2297] [flammable Liquid]

53. Cyclohexanone, 4-methyl-;4-methyl-1-cyclohexanone

54. J-515780

55. Q22138343

56. Z57073963

57. F0001-1540

58. Ethyl?4-(trifluoromethylsulfonyloxy)cyclohex-3-enecarboxylate

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 112.17 g/mol
Molecular Formula C7H12O
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass112.088815002 g/mol
Monoisotopic Mass112.088815002 g/mol
Topological Polar Surface Area17.1 Ų
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

BUILDING BLOCK

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