MolPort-001-766-682

1. Also known as: 79-78-7, Allyl ionone, Cetone v, Allyl-alpha-ionone, Allylionone, (1e)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

Molecular Formula

C₁₆H₂₄O

Molecular Weight

232.36 g/mol

InChI Key

FXCYGAGBPZQRJE-ZHACJKMWSA-N

FDA UNII

8IP66F9ODG

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

2.1.2 InChI

InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+

2.1.3 InChI Key

FXCYGAGBPZQRJE-ZHACJKMWSA-N

2.1.4 Canonical SMILES

CC1=CCCC(C1C=CC(=O)CCC=C)(C)C

2.1.5 Isomeric SMILES

CC1=CCCC(C1/C=C/C(=O)CCC=C)(C)C

2.2 Other Identifiers

2.2.1 UNII

8IP66F9ODG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 79-78-7

2. Allyl Ionone

3. Cetone V

4. Allyl-alpha-ionone

5. Allylionone

6. (1e)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

7. Fema No. 2033

8. Tropical Ionone

9. 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one

10. 8ip66f9odg

11. 1,6-heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

12. 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)hepta-1,6-dien-3-one

13. 1,6-heptadien-3-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

14. Ionone, Allyl Alpha-

15. 1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one

16. Allyl Cyclocitrylideneacetone

17. Einecs 201-225-9

18. Unii-8ip66f9odg

19. Brn 3133731

20. Polyone

21. Butenyl Alpha-cyclocitrylidenemethyl Ketone

22. Ai3-36111

23. Allyl-a-ionone

24. Cyclocitrylidenemethyl Butenyl Ketone, Alpha-

25. Allyl Ionone 3

26. Dsstox_cid_27591

27. Dsstox_rid_82438

28. Dsstox_gsid_47591

29. Allyl .alpha.-ionone

30. 4-07-00-00833 (beilstein Handbook Reference)

31. Allyl-alpha-ionone, >=65%

32. Schembl232005

33. Chembl3184724

34. Ionone, Allyl .alpha.-

35. Fema 2033

36. Allyl Alpha-ionone [fcc]

37. Chebi:168531

38. Allyl .alpha.-ionone [ii]

39. Tox21_302463

40. Allyl .alpha.-ionone [fhfi]

41. Bbl028050

42. Mfcd00052729

43. Stl372789

44. Akos015902940

45. (+/-)-allyl .alpha.-ionone

46. Cas-79-78-7

47. Ncgc00256622-01

48. Allyl .alpha.-ionone, (+/-)-

49. Vs-08655

50. A937383

51. Q27270593

52. 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one

53. (e)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

54. (1e)-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one #

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₄O
Molecular Weight	232.36 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	232.182715385 g/mol
Monoisotopic Mass	232.182715385 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	345
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Synopsis

Chemistry

MolPort-001-766-682