CAS 1660-04-4

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CHEMISTRY

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Chemistry

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Also known as: 1660-04-4, 1-acetyladamantane, 1-(1-adamantyl)ethanone, 1-adamantylmethylketone, 1-(adamantan-1-yl)ethan-1-one, Methyl 1-adamantyl ketone

Molecular Formula

C₁₂H₁₈O

Molecular Weight

178.27 g/mol

InChI Key

DACIGVIOAFXPHW-UHFFFAOYSA-N

1 2D Structure

CAS 1660-04-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-adamantyl)ethanone

2.1.2 InChI

InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3

2.1.3 InChI Key

DACIGVIOAFXPHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C12CC3CC(C1)CC(C3)C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1660-04-4

2. 1-acetyladamantane

3. 1-(1-adamantyl)ethanone

4. 1-adamantylmethylketone

5. 1-(adamantan-1-yl)ethan-1-one

6. Methyl 1-adamantyl Ketone

7. Adamantyl Methyl Ketone

8. 1-adamantan-1-yl-ethanone

9. Mfcd00074739

10. Methyl Tricyclo(3.3.1.13,7)dec-1-yl Ketone

11. Ethanone, 1-tricyclo[3.3.1.13,7]decyl-

12. 1-((3r,5r,7r)-adamantan-1-yl)ethan-1-one

13. Ethanone, 1-tricyclo[3.3.1.1(3,7)-]dec-1-yl-

14. Acetyladamantane

15. 1-(adamantan-1-yl)ethanone

16. Ethanone, 1-tricyclo(3.3.1.13,7)dec-1-yl-

17. Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl-

18. Acetyldamantane

19. 1-(1-adamantyl)ethan-1-one

20. Einecs 216-761-9

21. 1-acetyl-adamantane

22. Methyl Adamantyl Ketone

23. Methyl Adamantyl-1 Ketone

24. Ketone, 1-adamantyl Methyl

25. Adamantan-1-yl-ethan-1-one

26. Adamantan-1-yl Methyl Ketone

27. Schembl159994

28. 1-(1-adamantyl)-1-ethanone

29. Schembl19757635

30. Dacigvioafxphw-uhfffaoysa-

31. Dtxsid60168059

32. 1-adamantyl Methyl Ketone, 99%

33. Zinc3861155

34. Stk387539

35. Akos000121013

36. Akos000423113

37. Akos005146501

38. Am84568

39. As-9177

40. Tricyclo[3.3.1.13.7]decan-1-acetyl

41. Ac-11126

42. Sy023641

43. 1-acetyl-tricyclo[3.3.1.1(3,7)]decane

44. Cs-0063144

45. Ft-0633741

46. Vu0494587-1

47. 1-(tricyclo[3.3.1.13,7]dec-1-yl)ethanone

48. Ethanone,1-tricyclo[3.3.1.13,7]dec-1-yl-

49. 1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)ethanone

50. 660a044

51. Ethanone, 1-tricyclo[3.3.1.1<3,7>dec-1-yl-

52. W-107929

53. F1928-0002

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈O
Molecular Weight	178.27 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	178.135765193 g/mol
Monoisotopic Mass	178.135765193 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213
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