LAVANDULOL (2-isopropenyl-5-methyl-4-hexen-1-ol)

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Also known as: 58461-27-1, (+/-)-lavandulol, 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, 1845-51-8, 5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol, 2-isopropenyl-5-methyl-4-hexen-1-ol

Molecular Formula

C₁₀H₁₈O

Molecular Weight

154.25 g/mol

InChI Key

CZVXBFUKBZRMKR-UHFFFAOYSA-N

FDA UNII

1YPC7F65XU

lavandulol is a natural product found in Santolina corsica, Achillea millefolium var. borealis, and Aeromonas veronii with data available.

1 2D Structure

CAS 58461-27-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol

2.1.2 InChI

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3

2.1.3 InChI Key

CZVXBFUKBZRMKR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CCC(CO)C(=C)C)C

2.2 Other Identifiers

2.2.1 UNII

1YPC7F65XU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-isopropenyl-5-methyl-4-hexen-1-ol

2. 5-methyl-2-(1-methylethenyl)-4-hexen-1-ol

3. Lavandulol

2.3.2 Depositor-Supplied Synonyms

1. 58461-27-1

2. (+/-)-lavandulol

3. 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

4. 1845-51-8

5. 5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol

6. 2-isopropenyl-5-methyl-4-hexen-1-ol

7. Lavandulol, (+/-)-

8. 2-isopropenyl-5-methylhex-4-en-1-ol

9. 1ypc7f65xu

10. Rac-lavandulol

11. Unii-1ypc7f65xu

12. Lavanduol

13. Einecs 261-264-2

14. (.+/-.)-lavandulol

15. Schembl114316

16. Lavandulol, Analytical Standard

17. Lczc2012

18. Chebi:50281

19. Czvxbfukbzrmkr-uhfffaoysa-

20. Dtxsid70866690

21. 2-isopropenyl-5-methyl-4-hexenol

22. Mfcd00674532

23. Akos016011078

24. Sb37797

25. Ds-016833

26. 2-isopropenyl-5-methyl-(-)-4-hexen-1-ol

27. Cs-0136076

28. Ft-0670756

29. Ft-0694109

30. 5-methyl-2-(1-methylethenyl)hex-4-en-1-ol

31. 4-hexen-1-ol, 2-isopropenyl-5-methyl-

32. Q616128

33. 5-methyl-2-(1-methylethenyl)-(r)-4-hexen-1-ol

34. 4-hexen-1-ol, 2-isopropenyl-5-methyl-, (-)- (8ci)

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈O
Molecular Weight	154.25 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	154.135765193 g/mol
Monoisotopic Mass	154.135765193 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	152
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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