6H-2,7:3,11a-Dimethano-1-benzoxonin-6,12-dione, 2,3,7,7a,8,9,10,11-octahydro-2,7a,11-trihydroxy-4-[(1R)-2-hydroxy-1-methylethyl]-3,7,10-trimethyl-, (2S,3S,7S,7aS,10S,11R,11aR)-

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  • Identifiers

    CAS number
    73613-35-1

    Molecular formula
    C20H28O7

    SMILES
    C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@](C(=CC3=O)[C@@H](C)CO)(C(=O)[C@]2([C@@H]1O)O4)C)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 48.88%
    Woody 35.47%
    Sweet 35.15%
    Spicy 25.52%
    Cooling 21.63%
    Burnt 19.53%
    Caramellic 19.49%
    Mint 19.07%
    Milky 18.67%
    Dry 18.01%

     

    Flavor
    Bitter 84.46%
    Sweet-like 23.44%
    Odorless 22.8%
    Bland 21.78%
    Cedarleaf 21.64%
    Fenugreek 19.75%
    Ripe apricot 19.62%
    Seedy 19.51%
    Fatty 19.48%
    Cotton candy 19.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.0

    pKa est.
    7.09 (neutral)

    Molecular weight
    380.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    1084°C

    Flash point

    • 227.71 ˚C est.

  • Synonyms

    • DTXSID301098954
    • 6H-2,7:3,11a-Dimethano-1-benzoxonin-6,12-dione, 2,3,7,7a,8,9,10,11-octahydro-2,7a,11-trihydroxy-4-[(1R)-2-hydroxy-1-methylethyl]-3,7,10-trimethyl-, (2S,3S,7S,7aS,10S,11R,11aR)-
    • 73613-35-1
    • 73613-35-1

  • Applications

    6H-2,7:3,11a-Dimethano-1-benzoxonin-6,12-dione, 2,3,7,7a,8,9,10,11-octahydro-2,7a,11-trihydroxy-4-[(1R)-2-hydroxy-1-methylethyl]-3,7,10-trimethyl-, (2S,3S,7S,7aS,10S,11R,11aR)- (CAS 73613-35-1) is primarily viewed as a useful synthetic intermediate with potential as a chiral building block in pharmaceutical and agrochemical development. It may also be evaluated for fragrance and flavor applications in the perfumery and food sectors, or serve as a precursor in cosmetic and personal-care formulations. In materials research, the rigid polycyclic framework and multiple hydroxyl groups suggest potential as a scaffold for polymer or advanced material applications, subject to regulatory compliance and formulation constraints in local markets.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.96
    methanol 82.85
    isopropanol 12.75
    water 4.08
    ethyl acetate 12.49
    n-propanol 14.75
    acetone 33.83
    n-butanol 12.01
    acetonitrile 11.23
    DMF 174.76
    toluene 5.27
    isobutanol 8.26
    1,4-dioxane 51.26
    methyl acetate 15.28
    THF 83.97
    2-butanone 21.65
    n-pentanol 10.42
    sec-butanol 6.24
    n-hexane 0.27
    ethylene glycol 30.29
    NMP 132.41
    cyclohexane 0.59
    DMSO 224.23
    n-butyl acetate 11.51
    n-octanol 4.46
    chloroform 19.12
    n-propyl acetate 10.29
    acetic acid 33.08
    dichloromethane 19.5
    cyclohexanone 50.71
    propylene glycol 15.53
    isopropyl acetate 9.65
    DMAc 101.03
    2-ethoxyethanol 36.39
    isopentanol 8.93
    n-heptane 0.24
    ethyl formate 19.81
    1,2-dichloroethane 15.81
    n-hexanol 11.07
    2-methoxyethanol 85.7
    isobutyl acetate 7.09
    tetrachloromethane 4.32
    n-pentyl acetate 10.39
    transcutol 14.97
    n-heptanol 8.14
    ethylbenzene 3.47
    MIBK 11.45
    2-propoxyethanol 48.47
    tert-butanol 10.08
    MTBE 2.87
    2-butoxyethanol 25.27
    propionic acid 15.71
    o-xylene 4.12
    formic acid 80.23
    diethyl ether 6.06
    m-xylene 4.24
    p-xylene 4.74
    chlorobenzene 8.06
    dimethyl carbonate 24.41
    n-octane 0.19
    formamide 87.07
    cyclopentanone 83.08
    2-pentanone 17.82
    anisole 7.19
    cyclopentyl methyl ether 16.22
    gamma-butyrolactone 79.18
    1-methoxy-2-propanol 47.62
    pyridine 31.57
    3-pentanone 13.01
    furfural 65.8
    n-dodecane 0.16
    diethylene glycol 66.41
    diisopropyl ether 1.43
    tert-amyl alcohol 5.04
    acetylacetone 30.46
    n-hexadecane 0.19
    acetophenone 17.14
    methyl propionate 17.68
    isopentyl acetate 10.12
    trichloroethylene 29.68
    n-nonanol 4.67
    cyclohexanol 10.9
    benzyl alcohol 16.92
    2-ethylhexanol 4.85
    isooctanol 5.93
    dipropyl ether 3.6
    1,2-dichlorobenzene 8.27
    ethyl lactate 13.74
    propylene carbonate 31.61
    n-methylformamide 79.59
    2-pentanol 4.64
    n-pentane 0.26
    1-propoxy-2-propanol 20.47
    1-methoxy-2-propyl acetate 19.51
    2-(2-methoxypropoxy) propanol 14.47
    mesitylene 2.79
    ε-caprolactone 35.08
    p-cymene 2.98
    epichlorohydrin 63.46
    1,1,1-trichloroethane 7.85
    2-aminoethanol 29.89
    morpholine-4-carbaldehyde 115.66
    sulfolane 133.27
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 21.81
    n-hexyl acetate 9.38
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 16.59
    sec-butyl acetate 6.13
    tert-butyl acetate 9.47
    decalin 0.49
    glycerin 49.62
    diglyme 31.25
    acrylic acid 23.38
    isopropyl myristate 3.91
    n-butyric acid 18.98
    acetyl acetate 13.36
    di(2-ethylhexyl) phthalate 8.54
    ethyl propionate 9.07
    nitromethane 67.51
    1,2-diethoxyethane 7.0
    benzonitrile 16.06
    trioctyl phosphate 7.19
    1-bromopropane 4.8
    gamma-valerolactone 116.38
    n-decanol 3.17
    triethyl phosphate 6.93
    4-methyl-2-pentanol 3.98
    propionitrile 10.29
    vinylene carbonate 33.75
    1,1,2-trichlorotrifluoroethane 61.32
    DMS 14.08
    cumene 2.67
    2-octanol 3.91
    2-hexanone 13.73
    octyl acetate 5.7
    limonene 3.32
    1,2-dimethoxyethane 47.66
    ethyl orthosilicate 5.8
    tributyl phosphate 6.13
    diacetone alcohol 20.82
    N,N-dimethylaniline 7.89
    acrylonitrile 20.42
    aniline 10.49
    1,3-propanediol 36.72
    bromobenzene 6.33
    dibromomethane 10.39
    1,1,2,2-tetrachloroethane 22.33
    2-methyl-cyclohexyl acetate 10.32
    tetrabutyl urea 10.91
    diisobutyl methanol 2.65
    2-phenylethanol 18.35
    styrene 3.37
    dioctyl adipate 7.32
    dimethyl sulfate 49.9
    ethyl butyrate 8.25
    methyl lactate 29.71
    butyl lactate 11.95
    diethyl carbonate 6.35
    propanediol butyl ether 15.4
    triethyl orthoformate 6.97
    p-tert-butyltoluene 2.53
    methyl 4-tert-butylbenzoate 16.49
    morpholine 52.03
    tert-butylamine 2.94
    n-dodecanol 2.13
    dimethoxymethane 80.06
    ethylene carbonate 28.69
    cyrene 42.73
    2-ethoxyethyl acetate 15.11
    2-ethylhexyl acetate 8.14
    1,2,4-trichlorobenzene 11.45
    4-methylpyridine 24.19
    dibutyl ether 2.17
    2,6-dimethyl-4-heptanol 2.65
    DEF 29.4
    dimethyl isosorbide 31.5
    tetrachloroethylene 19.37
    eugenol 19.86
    triacetin 12.35
    span 80 13.76
    1,4-butanediol 20.19
    1,1-dichloroethane 7.91
    2-methyl-1-pentanol 7.75
    methyl formate 66.7
    2-methyl-1-butanol 6.79
    n-decane 0.28
    butyronitrile 9.86
    3,7-dimethyl-1-octanol 3.41
    1-chlorooctane 1.51
    1-chlorotetradecane 0.7
    n-nonane 0.22
    undecane 0.2
    tert-butylcyclohexane 0.33
    cyclooctane 0.26
    cyclopentanol 19.26
    tetrahydropyran 19.36
    tert-amyl methyl ether 3.01
    2,5,8-trioxanonane 24.01
    1-hexene 1.33
    2-isopropoxyethanol 19.17
    2,2,2-trifluoroethanol 28.0
    methyl butyrate 13.62

    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