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    CAS 58461-27-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 154.25 g/mol
    Molecular Formula C10H18O
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count4
    Exact Mass154.135765193 g/mol
    Monoisotopic Mass154.135765193 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity152
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1