(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

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  • Identifiers

    CAS number
    52617-32-0

    Molecular formula
    C38H50O6

    SMILES
    CC(=CCC1CC2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.95%
    Herbal 38.27%
    Fruity 37.22%
    Spicy 37.19%
    Dry 35.53%
    Citrus 33.92%
    Fresh 32.69%
    Sweet 32.25%
    Mint 27.99%
    Warm 27.79%

     

    Flavor
    Bitter 69.55%
    Herbal 20.92%
    Cedarleaf 20.34%
    Lovage 19.44%
    Heather 19.19%
    Basil 18.97%
    Broom 18.89%
    Genet 18.81%
    Parsley 18.55%
    Oriental 18.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    10.6

    pKa est.
    7.34 (neutral)

    Molecular weight
    602.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    491°C

    Flash point

    • 218.16 ˚C est.

  • Synonyms

    • Xanthochymol
    • 52617-32-0
    • (3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
    • NSC 247527
    • DTXSID90967052
    • NSC247527
    • NSC-247527
    • 3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione
    • Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))-
    • Bicyclo[3.3.1]non-3-ene-2, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-5-hexenyl]-, [1S-[1.alpha.,5.alpha.,5(S*),7.beta.]]-
    • 52617-32-0

  • Applications

    For the compound (3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CAS 52617-32-0), potential real-world applications include: serving as an intermediate or fragrance component in perfumery, and may be evaluated as an odorant or fragrance fixative for consumer products; may be considered as a constituent or antioxidant stabilizer in cosmetics and personal care formulations; studied as a stabilizer/antioxidant in polymer systems and may function as an additive or crosslinking aid for plastics; used as an additive for coatings and inks to improve UV and oxidative stability; could be explored as an adhesive additive to improve long-term durability; and as a high-level synthetic intermediate for organic synthesis, including pharmaceutical development, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 132.31
    methanol 116.22
    isopropanol 113.48
    water 0.02
    ethyl acetate 66.32
    n-propanol 133.9
    acetone 142.52
    n-butanol 82.32
    acetonitrile 29.48
    DMF 473.08
    toluene 46.25
    isobutanol 81.72
    1,4-dioxane 203.72
    methyl acetate 84.84
    THF 694.97
    2-butanone 147.34
    n-pentanol 73.96
    sec-butanol 102.02
    n-hexane 3.04
    ethylene glycol 22.42
    NMP 402.72
    cyclohexane 2.93
    DMSO 273.58
    n-butyl acetate 46.76
    n-octanol 21.44
    chloroform 153.83
    n-propyl acetate 50.13
    acetic acid 154.27
    dichloromethane 105.74
    cyclohexanone 154.58
    propylene glycol 94.94
    isopropyl acetate 56.5
    DMAc 434.31
    2-ethoxyethanol 170.67
    isopentanol 55.38
    n-heptane 1.59
    ethyl formate 45.44
    1,2-dichloroethane 75.21
    n-hexanol 55.58
    2-methoxyethanol 290.2
    isobutyl acetate 35.38
    tetrachloromethane 16.7
    n-pentyl acetate 51.53
    transcutol 256.06
    n-heptanol 30.54
    ethylbenzene 22.25
    MIBK 56.99
    2-propoxyethanol 238.99
    tert-butanol 93.93
    MTBE 58.46
    2-butoxyethanol 111.2
    propionic acid 87.33
    o-xylene 23.47
    formic acid 46.74
    diethyl ether 62.09
    m-xylene 26.24
    p-xylene 23.25
    chlorobenzene 40.59
    dimethyl carbonate 68.19
    n-octane 0.85
    formamide 67.78
    cyclopentanone 298.39
    2-pentanone 104.2
    anisole 55.57
    cyclopentyl methyl ether 140.35
    gamma-butyrolactone 282.26
    1-methoxy-2-propanol 298.98
    pyridine 163.87
    3-pentanone 72.31
    furfural 143.11
    n-dodecane 0.58
    diethylene glycol 118.13
    diisopropyl ether 13.08
    tert-amyl alcohol 83.04
    acetylacetone 118.82
    n-hexadecane 0.66
    acetophenone 61.62
    methyl propionate 97.78
    isopentyl acetate 43.62
    trichloroethylene 172.46
    n-nonanol 20.77
    cyclohexanol 59.96
    benzyl alcohol 71.81
    2-ethylhexanol 21.51
    isooctanol 23.34
    dipropyl ether 32.72
    1,2-dichlorobenzene 33.91
    ethyl lactate 45.96
    propylene carbonate 100.03
    n-methylformamide 161.37
    2-pentanol 57.53
    n-pentane 3.16
    1-propoxy-2-propanol 146.9
    1-methoxy-2-propyl acetate 99.25
    2-(2-methoxypropoxy) propanol 77.38
    mesitylene 11.48
    ε-caprolactone 144.97
    p-cymene 9.21
    epichlorohydrin 338.6
    1,1,1-trichloroethane 69.49
    2-aminoethanol 84.11
    morpholine-4-carbaldehyde 354.06
    sulfolane 380.87
    2,2,4-trimethylpentane 1.74
    2-methyltetrahydrofuran 208.86
    n-hexyl acetate 52.17
    isooctane 1.12
    2-(2-butoxyethoxy)ethanol 114.67
    sec-butyl acetate 37.64
    tert-butyl acetate 65.76
    decalin 2.14
    glycerin 109.06
    diglyme 174.16
    acrylic acid 78.93
    isopropyl myristate 14.45
    n-butyric acid 99.61
    acetyl acetate 38.58
    di(2-ethylhexyl) phthalate 22.83
    ethyl propionate 45.26
    nitromethane 176.78
    1,2-diethoxyethane 68.26
    benzonitrile 38.65
    trioctyl phosphate 16.59
    1-bromopropane 47.2
    gamma-valerolactone 407.59
    n-decanol 13.01
    triethyl phosphate 17.2
    4-methyl-2-pentanol 28.87
    propionitrile 44.71
    vinylene carbonate 81.5
    1,1,2-trichlorotrifluoroethane 210.58
    DMS 52.31
    cumene 12.76
    2-octanol 18.87
    2-hexanone 70.05
    octyl acetate 24.05
    limonene 13.44
    1,2-dimethoxyethane 182.27
    ethyl orthosilicate 18.01
    tributyl phosphate 17.46
    diacetone alcohol 130.93
    N,N-dimethylaniline 49.37
    acrylonitrile 58.77
    aniline 67.87
    1,3-propanediol 109.86
    bromobenzene 36.54
    dibromomethane 69.65
    1,1,2,2-tetrachloroethane 150.77
    2-methyl-cyclohexyl acetate 33.19
    tetrabutyl urea 28.69
    diisobutyl methanol 12.32
    2-phenylethanol 66.15
    styrene 24.6
    dioctyl adipate 27.77
    dimethyl sulfate 117.83
    ethyl butyrate 31.1
    methyl lactate 103.62
    butyl lactate 63.97
    diethyl carbonate 18.01
    propanediol butyl ether 115.9
    triethyl orthoformate 28.52
    p-tert-butyltoluene 10.7
    methyl 4-tert-butylbenzoate 60.64
    morpholine 349.41
    tert-butylamine 33.29
    n-dodecanol 7.95
    dimethoxymethane 295.82
    ethylene carbonate 63.6
    cyrene 116.35
    2-ethoxyethyl acetate 82.86
    2-ethylhexyl acetate 32.26
    1,2,4-trichlorobenzene 51.04
    4-methylpyridine 124.34
    dibutyl ether 17.71
    2,6-dimethyl-4-heptanol 12.32
    DEF 126.04
    dimethyl isosorbide 149.12
    tetrachloroethylene 76.92
    eugenol 63.28
    triacetin 56.41
    span 80 74.77
    1,4-butanediol 47.26
    1,1-dichloroethane 82.62
    2-methyl-1-pentanol 50.76
    methyl formate 106.37
    2-methyl-1-butanol 64.15
    n-decane 1.18
    butyronitrile 40.39
    3,7-dimethyl-1-octanol 19.25
    1-chlorooctane 7.76
    1-chlorotetradecane 2.4
    n-nonane 1.03
    undecane 0.79
    tert-butylcyclohexane 2.14
    cyclooctane 1.08
    cyclopentanol 113.69
    tetrahydropyran 160.72
    tert-amyl methyl ether 50.49
    2,5,8-trioxanonane 99.24
    1-hexene 16.03
    2-isopropoxyethanol 101.33
    2,2,2-trifluoroethanol 41.91
    methyl butyrate 59.43

    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