CAS 589-92-4

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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

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 Formula	C₇H₁₂O
Molecular Weight	112.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	112.088815002 g/mol
Monoisotopic Mass	112.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	86.6
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