CAS 110-93-0

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Also known as: 6-methylhept-5-en-2-one, 110-93-0, Sulcatone, 5-hepten-2-one, 6-methyl-, 2-methyl-2-hepten-6-one, Methyl heptenone

Molecular Formula

C₈H₁₄O

Molecular Weight

126.20 g/mol

InChI Key

UHEPJGULSIKKTP-UHFFFAOYSA-N

FDA UNII

448353S93V

sulcatone is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

CAS 110-93-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methylhept-5-en-2-one

2.1.2 InChI

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

2.1.3 InChI Key

UHEPJGULSIKKTP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CCCC(=O)C)C

2.2 Other Identifiers

2.2.1 UNII

448353S93V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-methylhept-5-ene-2-one

2. Methylheptenone

3. Sulcatone

2.3.2 Depositor-Supplied Synonyms

1. 6-methylhept-5-en-2-one

2. 110-93-0

3. Sulcatone

4. 5-hepten-2-one, 6-methyl-

5. 2-methyl-2-hepten-6-one

6. Methyl Heptenone

7. 6-methyl-5-heptene-2-one

8. 2-oxo-6-methylhept-5-ene

9. Heptenone, Methyl-

10. 2-methyl-6-oxo-2-heptene

11. Prenylacetone

12. Fema No. 2707

13. Nsc 15294

14. 6-methyl-hept-5-en-2-one

15. 6-methyl Hept-5-en-2-one

16. 6-methylheptan-5-ene-2-one

17. Chebi:16310

18. Nsc66569

19. Nsc-15294

20. 448353s93v

21. Dsstox_cid_1629

22. Dsstox_rid_76244

23. Dsstox_gsid_21629

24. Cas-110-93-0

25. Einecs 203-816-7

26. 6-methyl-5-hepten-2-one (natural)

27. Brn 1741705

28. Ai3-05639

29. Unii-448353s93v

30. Mfcd00008905

31. Lauroylcoenzymea

32. 2-methyl-6-heptenone

33. 6-methyl-hepten-2-one

34. 6-methyl-5-hepten-2-on

35. Ec 203-816-7

36. 2-methylhept-2-en-6-one

37. 2-methyl-hept-2-en-6-one

38. 4-01-00-03493 (beilstein Handbook Reference)

39. Chembl46340

40. Schembl157735

41. Dtxsid5021629

42. Fema 2707

43. Hsdb 5565

44. Zinc896810

45. 2-methyl-2-heptene-6-one

46. 6-methyl-5-heptane-2-one

47. 6-methyl-5-hepten-2-one Natural

48. 6-methyl-5-hepten-2-one, 99%

49. Nsc15294

50. Einecs 206-990-2

51. Tox21_201381

52. Tox21_302899

53. 6-methyl-5-hepten-2-ketone

54. Bbl027733

55. Lmfa12000039

56. Nsc-66569

57. Stk801685

58. 2-methyl-2-heptene-6-ketone

59. Akos006034959

60. Methyl-5-hepten-2-one, 6-

61. Cs-w011151

62. Fs-3837

63. Hy-w010435

64. Sulcatone (6-methylhept-5-en-2-one)

65. Ncgc00249039-01

66. Ncgc00256420-01

67. Ncgc00258932-01

68. 6-methyl--5-hepten-2-one [fcc]

69. 6-methyl-5-heptane-2-one [fhfi]

70. Db-040945

71. Ft-0621226

72. Ft-0628888

73. M0252

74. 6-methyl-5-hepten-2-one, Analytical Standard

75. C07287

76. D77716

77. 6-methyl-5-hepten-2-one, >=98%, Fcc, Fg

78. 6-methyl-5-hepten-2-one, Natural, >=98%, Fcc

79. Q3209146

80. W-108682

81. 6-methyl-5-hepten-2-one, Natural, >=98.0%, Fcc

82. 0vt

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄O
Molecular Weight	126.20 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	126.104465066 g/mol
Monoisotopic Mass	126.104465066 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	119
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

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