8-Hydroxyhyperforin 8,1-hemiacetal

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  • Identifiers

    CAS number
    59014-02-7

    Molecular formula
    C35H52O5

    SMILES
    CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 50.43%
    Herbal 45.39%
    Fruity 45.15%
    Floral 42.97%
    Sweet 41.34%
    Citrus 39.84%
    Fresh 34.06%
    Dry 29.29%
    Rose 28.12%
    Spicy 27.86%

     

    Flavor
    Bitter 57.49%
    Herbal 32.0%
    Woody 23.81%
    Cedarleaf 21.21%
    Heather 20.5%
    Broom 20.33%
    Genet 20.27%
    Minty 20.09%
    Lovage 19.32%
    Parsley 19.28%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    9.2

    pKa est.
    7.36 (neutral)

    Molecular weight
    552.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    143°C

    Flash point

    • 155.65 ˚C est.

  • Synonyms

    • 8-Hydroxyhyperforin 8,1-hemiacetal
    • 59014-02-7
    • (1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
    • (2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dione
    • orb1984233
    • SCHEMBL29934836
    • CHEBI:176024
    • DTXSID101098996
    • AKOS032961703
    • FS-8842
    • CS-0023286
    • 59014-02-7

  • Applications

    8-Hydroxyhyperforin 8,1-hemiacetal (CAS 59014-02-7) is a complex natural-product-derived compound primarily used as an organic-synthesis intermediate and building block for related frameworks. In industrial practice it is commonly evaluated as a precursor for the preparation of more advanced derivatives, notably in natural product-derived research and pharmaceutical chemistry. Because it bears a hydroxyl group and a hemiacetal moiety, it may be pursued as a fragrance or cosmetics derivatization starting material, serving as a scent-related intermediate in formulation workflows. It can also function as a specialty intermediate for coatings and inks, enabling niche functionalization. In research and development, it is employed as a reagent or reference material to probe synthetic routes and structure-activity relationships, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 166.99
    methanol 87.1
    isopropanol 211.33
    water 0.19
    ethyl acetate 462.02
    n-propanol 262.29
    acetone 483.06
    n-butanol 267.38
    acetonitrile 189.47
    DMF 929.04
    toluene 561.85
    isobutanol 256.23
    1,4-dioxane 689.1
    methyl acetate 415.66
    THF 1546.88
    2-butanone 586.86
    n-pentanol 235.03
    sec-butanol 295.4
    n-hexane 69.16
    ethylene glycol 32.94
    NMP 2010.91
    cyclohexane 106.05
    DMSO 445.36
    n-butyl acetate 367.31
    n-octanol 162.71
    chloroform 1050.57
    n-propyl acetate 324.48
    acetic acid 379.64
    dichloromethane 794.1
    cyclohexanone 1020.64
    propylene glycol 97.15
    isopropyl acetate 415.89
    DMAc 1240.26
    2-ethoxyethanol 300.67
    isopentanol 271.32
    n-heptane 38.54
    ethyl formate 241.19
    1,2-dichloroethane 613.53
    n-hexanol 255.07
    2-methoxyethanol 352.31
    isobutyl acetate 278.61
    tetrachloromethane 220.57
    n-pentyl acetate 378.33
    transcutol 539.99
    n-heptanol 173.74
    ethylbenzene 275.15
    MIBK 387.49
    2-propoxyethanol 470.51
    tert-butanol 236.0
    MTBE 325.88
    2-butoxyethanol 342.24
    propionic acid 321.84
    o-xylene 352.71
    formic acid 88.46
    diethyl ether 341.13
    m-xylene 381.93
    p-xylene 346.97
    chlorobenzene 582.55
    dimethyl carbonate 343.24
    n-octane 20.89
    formamide 140.1
    cyclopentanone 1240.89
    2-pentanone 547.72
    anisole 372.63
    cyclopentyl methyl ether 838.32
    gamma-butyrolactone 1315.41
    1-methoxy-2-propanol 474.15
    pyridine 826.99
    3-pentanone 508.18
    furfural 883.82
    n-dodecane 15.47
    diethylene glycol 201.49
    diisopropyl ether 161.47
    tert-amyl alcohol 293.21
    acetylacetone 610.66
    n-hexadecane 18.45
    acetophenone 451.57
    methyl propionate 513.56
    isopentyl acetate 397.53
    trichloroethylene 1390.38
    n-nonanol 167.25
    cyclohexanol 451.1
    benzyl alcohol 333.08
    2-ethylhexanol 186.31
    isooctanol 156.21
    dipropyl ether 199.02
    1,2-dichlorobenzene 540.93
    ethyl lactate 209.37
    propylene carbonate 739.16
    n-methylformamide 335.28
    2-pentanol 279.02
    n-pentane 67.25
    1-propoxy-2-propanol 368.18
    1-methoxy-2-propyl acetate 484.41
    2-(2-methoxypropoxy) propanol 313.43
    mesitylene 228.41
    ε-caprolactone 996.52
    p-cymene 140.22
    epichlorohydrin 1356.32
    1,1,1-trichloroethane 784.15
    2-aminoethanol 104.86
    morpholine-4-carbaldehyde 1273.01
    sulfolane 1563.62
    2,2,4-trimethylpentane 48.3
    2-methyltetrahydrofuran 1043.79
    n-hexyl acetate 459.07
    isooctane 31.23
    2-(2-butoxyethoxy)ethanol 362.08
    sec-butyl acetate 310.44
    tert-butyl acetate 415.97
    decalin 77.01
    glycerin 136.88
    diglyme 532.47
    acrylic acid 302.04
    isopropyl myristate 167.16
    n-butyric acid 459.29
    acetyl acetate 369.4
    di(2-ethylhexyl) phthalate 213.15
    ethyl propionate 330.39
    nitromethane 574.55
    1,2-diethoxyethane 293.9
    benzonitrile 347.06
    trioctyl phosphate 148.73
    1-bromopropane 438.48
    gamma-valerolactone 1554.6
    n-decanol 114.67
    triethyl phosphate 167.05
    4-methyl-2-pentanol 188.53
    propionitrile 244.43
    vinylene carbonate 612.14
    1,1,2-trichlorotrifluoroethane 734.61
    DMS 404.98
    cumene 177.82
    2-octanol 145.12
    2-hexanone 403.18
    octyl acetate 230.95
    limonene 205.5
    1,2-dimethoxyethane 451.68
    ethyl orthosilicate 167.57
    tributyl phosphate 161.62
    diacetone alcohol 428.08
    N,N-dimethylaniline 323.78
    acrylonitrile 281.7
    aniline 487.73
    1,3-propanediol 172.86
    bromobenzene 657.88
    dibromomethane 577.71
    1,1,2,2-tetrachloroethane 1017.72
    2-methyl-cyclohexyl acetate 322.26
    tetrabutyl urea 243.5
    diisobutyl methanol 100.4
    2-phenylethanol 339.61
    styrene 293.91
    dioctyl adipate 241.61
    dimethyl sulfate 582.98
    ethyl butyrate 268.5
    methyl lactate 337.46
    butyl lactate 280.75
    diethyl carbonate 176.8
    propanediol butyl ether 252.53
    triethyl orthoformate 212.88
    p-tert-butyltoluene 137.37
    methyl 4-tert-butylbenzoate 405.63
    morpholine 880.49
    tert-butylamine 152.18
    n-dodecanol 81.92
    dimethoxymethane 563.51
    ethylene carbonate 528.16
    cyrene 481.2
    2-ethoxyethyl acetate 452.82
    2-ethylhexyl acetate 354.96
    1,2,4-trichlorobenzene 737.68
    4-methylpyridine 887.21
    dibutyl ether 171.75
    2,6-dimethyl-4-heptanol 100.4
    DEF 710.24
    dimethyl isosorbide 625.63
    tetrachloroethylene 628.22
    eugenol 353.4
    triacetin 398.45
    span 80 306.37
    1,4-butanediol 98.96
    1,1-dichloroethane 638.45
    2-methyl-1-pentanol 270.89
    methyl formate 269.09
    2-methyl-1-butanol 309.27
    n-decane 29.57
    butyronitrile 256.07
    3,7-dimethyl-1-octanol 167.07
    1-chlorooctane 137.75
    1-chlorotetradecane 55.31
    n-nonane 25.6
    undecane 20.41
    tert-butylcyclohexane 59.58
    cyclooctane 48.14
    cyclopentanol 530.1
    tetrahydropyran 801.8
    tert-amyl methyl ether 346.95
    2,5,8-trioxanonane 370.87
    1-hexene 194.95
    2-isopropoxyethanol 273.36
    2,2,2-trifluoroethanol 192.58
    methyl butyrate 403.0

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction