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2D Structure
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

1 2D Structure

2D Structure

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