(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-1-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

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  • Identifiers

    CAS number
    78824-30-3

    Molecular formula
    C38H50O6

    SMILES
    CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.61%
    Herbal 42.72%
    Spicy 38.27%
    Fruity 37.53%
    Dry 34.54%
    Sweet 33.64%
    Citrus 33.51%
    Fresh 32.25%
    Mint 30.55%
    Warm 28.57%

     

    Flavor
    Bitter 73.34%
    Cedarleaf 20.23%
    Lovage 19.32%
    Herbal 19.24%
    Heather 19.19%
    Broom 18.92%
    Genet 18.86%
    Basil 18.8%
    Parsley 18.49%
    Oriental 18.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    10.3

    pKa est.
    7.18 (neutral)

    Molecular weight
    602.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    461°C

    Flash point

    • 221.82 ˚C est.

  • Synonyms

    • Garcinol
    • 78824-30-3
    • C09929
    • MFCD03700761
    • CHEBI:5276
    • SCHEMBL14917227
    • DTTONLKLWRTCAB-BZSUNBQASA-N
    • GLXC-23080
    • EBC-412076
    • (1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
    • DA-53509
    • FG166571
    • MS-30635
    • HY-107569
    • CS-0028887
    • (1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-1-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
    • 78824-30-3

  • Applications

    Chemical name: (1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-1-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione; CAS number: 78824-30-3. In real-world applications, the compound is typically considered a specialty synthetic intermediate and is evaluated for use across several domains: perfumery/fragrance (as an odorant or fixative component), cosmetics/personal care (as a fragrance ingredient or a chiral building block for derived compounds), polymers/plastics (as a processing stabilizer or antioxidant to improve durability and color stability), coatings/inks (as a specialty fragrance additive or odor source), and pharmaceutical research (as a chiral building block for synthesis of complex molecules).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 94.55
    methanol 71.66
    isopropanol 90.0
    water 0.02
    ethyl acetate 64.29
    n-propanol 109.38
    acetone 125.24
    n-butanol 68.25
    acetonitrile 25.17
    DMF 409.36
    toluene 49.83
    isobutanol 68.63
    1,4-dioxane 190.63
    methyl acetate 78.92
    THF 670.0
    2-butanone 138.18
    n-pentanol 64.86
    sec-butanol 89.15
    n-hexane 3.7
    ethylene glycol 14.45
    NMP 381.68
    cyclohexane 3.41
    DMSO 234.35
    n-butyl acetate 48.61
    n-octanol 21.12
    chloroform 162.65
    n-propyl acetate 50.2
    acetic acid 118.69
    dichloromethane 110.09
    cyclohexanone 151.5
    propylene glycol 66.4
    isopropyl acetate 57.33
    DMAc 399.63
    2-ethoxyethanol 139.16
    isopentanol 48.88
    n-heptane 1.94
    ethyl formate 40.07
    1,2-dichloroethane 76.16
    n-hexanol 51.6
    2-methoxyethanol 222.75
    isobutyl acetate 36.45
    tetrachloromethane 18.26
    n-pentyl acetate 53.43
    transcutol 219.2
    n-heptanol 29.1
    ethylbenzene 24.75
    MIBK 56.8
    2-propoxyethanol 205.52
    tert-butanol 83.19
    MTBE 60.98
    2-butoxyethanol 99.5
    propionic acid 73.52
    o-xylene 25.56
    formic acid 31.69
    diethyl ether 61.88
    m-xylene 28.23
    p-xylene 26.38
    chlorobenzene 43.49
    dimethyl carbonate 64.56
    n-octane 1.04
    formamide 48.26
    cyclopentanone 291.32
    2-pentanone 98.71
    anisole 57.94
    cyclopentyl methyl ether 147.0
    gamma-butyrolactone 275.92
    1-methoxy-2-propanol 247.43
    pyridine 159.36
    3-pentanone 71.89
    furfural 136.94
    n-dodecane 0.68
    diethylene glycol 91.23
    diisopropyl ether 14.49
    tert-amyl alcohol 77.08
    acetylacetone 112.61
    n-hexadecane 0.8
    acetophenone 62.45
    methyl propionate 93.86
    isopentyl acetate 46.05
    trichloroethylene 178.48
    n-nonanol 21.05
    cyclohexanol 56.52
    benzyl alcohol 66.93
    2-ethylhexanol 21.97
    isooctanol 23.25
    dipropyl ether 35.16
    1,2-dichlorobenzene 36.93
    ethyl lactate 42.79
    propylene carbonate 98.94
    n-methylformamide 126.03
    2-pentanol 52.82
    n-pentane 3.63
    1-propoxy-2-propanol 133.16
    1-methoxy-2-propyl acetate 98.72
    2-(2-methoxypropoxy) propanol 71.94
    mesitylene 12.75
    ε-caprolactone 141.95
    p-cymene 10.42
    epichlorohydrin 324.17
    1,1,1-trichloroethane 76.31
    2-aminoethanol 58.3
    morpholine-4-carbaldehyde 321.25
    sulfolane 367.96
    2,2,4-trimethylpentane 2.13
    2-methyltetrahydrofuran 215.1
    n-hexyl acetate 52.69
    isooctane 1.34
    2-(2-butoxyethoxy)ethanol 102.31
    sec-butyl acetate 39.25
    tert-butyl acetate 67.45
    decalin 2.65
    glycerin 77.56
    diglyme 156.5
    acrylic acid 64.83
    isopropyl myristate 15.72
    n-butyric acid 87.72
    acetyl acetate 38.4
    di(2-ethylhexyl) phthalate 23.5
    ethyl propionate 47.02
    nitromethane 150.29
    1,2-diethoxyethane 66.96
    benzonitrile 37.74
    trioctyl phosphate 16.83
    1-bromopropane 51.81
    gamma-valerolactone 380.43
    n-decanol 13.28
    triethyl phosphate 18.77
    4-methyl-2-pentanol 27.57
    propionitrile 40.79
    vinylene carbonate 78.78
    1,1,2-trichlorotrifluoroethane 195.72
    DMS 53.19
    cumene 14.32
    2-octanol 19.42
    2-hexanone 69.4
    octyl acetate 24.96
    limonene 15.22
    1,2-dimethoxyethane 166.12
    ethyl orthosilicate 19.54
    tributyl phosphate 18.06
    diacetone alcohol 120.05
    N,N-dimethylaniline 52.53
    acrylonitrile 52.38
    aniline 64.04
    1,3-propanediol 80.87
    bromobenzene 41.34
    dibromomethane 75.12
    1,1,2,2-tetrachloroethane 156.28
    2-methyl-cyclohexyl acetate 34.91
    tetrabutyl urea 29.68
    diisobutyl methanol 12.99
    2-phenylethanol 63.49
    styrene 26.8
    dioctyl adipate 28.85
    dimethyl sulfate 116.76
    ethyl butyrate 33.25
    methyl lactate 91.25
    butyl lactate 61.74
    diethyl carbonate 19.39
    propanediol butyl ether 100.92
    triethyl orthoformate 30.6
    p-tert-butyltoluene 11.89
    methyl 4-tert-butylbenzoate 61.25
    morpholine 312.94
    tert-butylamine 32.42
    n-dodecanol 8.22
    dimethoxymethane 259.94
    ethylene carbonate 61.48
    cyrene 110.56
    2-ethoxyethyl acetate 80.84
    2-ethylhexyl acetate 34.86
    1,2,4-trichlorobenzene 55.66
    4-methylpyridine 123.54
    dibutyl ether 19.3
    2,6-dimethyl-4-heptanol 12.99
    DEF 122.97
    dimethyl isosorbide 145.87
    tetrachloroethylene 78.37
    eugenol 61.83
    triacetin 56.22
    span 80 69.43
    1,4-butanediol 36.03
    1,1-dichloroethane 85.82
    2-methyl-1-pentanol 46.8
    methyl formate 86.27
    2-methyl-1-butanol 56.57
    n-decane 1.43
    butyronitrile 37.29
    3,7-dimethyl-1-octanol 19.48
    1-chlorooctane 8.98
    1-chlorotetradecane 2.8
    n-nonane 1.25
    undecane 0.95
    tert-butylcyclohexane 2.68
    cyclooctane 1.32
    cyclopentanol 106.22
    tetrahydropyran 163.11
    tert-amyl methyl ether 52.9
    2,5,8-trioxanonane 89.88
    1-hexene 18.3
    2-isopropoxyethanol 88.85
    2,2,2-trifluoroethanol 34.37
    methyl butyrate 61.67

    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