2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aI+/-,9I(2),10I+/-,10aI(2))]-

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  • Identifiers

    CAS number
    197649-68-6

    Molecular formula
    C22H30O6

    SMILES
    CC(C)C1=C(C2=C(C(=C1O)O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2OC)OC4=O)(C)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 44.06%
    Spicy 40.4%
    Odorless 37.85%
    Phenolic 36.99%
    Balsamic 29.31%
    Dry 29.3%
    Amber 24.66%
    Mint 23.99%
    Musk 22.9%
    Smoky 22.78%

     

    Flavor
    Bitter 87.37%
    Bland 28.97%
    Cedarleaf 22.16%
    Parsley 21.14%
    Sweet-like 20.61%
    Odorless 20.07%
    Lovage 19.71%
    Ripe apricot 19.62%
    Red fruit 19.52%
    Eugenol 19.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.19 (neutral)

    Molecular weight
    390.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    997°C

    Flash point

    • 201.63 ˚C est.

  • Synonyms

    • DTXSID001100106
    • 197649-68-6
    • 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aI+/-,9I(2),10I+/-,10aI(2))]-
    • 197649-68-6

  • Applications

    Chemical name: 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aI+/-,9I(2),10I+/-,10aI(2))]-; CAS number: 197649-68-6. In practice, this compound is primarily encountered as a synthetic intermediate in organic chemistry and is commonly evaluated as a building block for pharmaceutical lead compounds and related specialty chemicals, taking advantage of its polycyclic aromatic core and functionalizable hydroxy/methoxy groups for downstream derivatization. It is also studied in agrochemical research as an advanced intermediate for potential crop-protection scaffolds, and in materials science and polymer chemistry as a rigid aromatic framework suitable for exploration as a component of specialty polymers or functional materials. Additionally, it can serve as a reagent or precursor in academic and contract research settings for the development of polycyclic aromatic derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.05
    methanol 53.71
    isopropanol 40.97
    water 0.36
    ethyl acetate 57.51
    n-propanol 48.92
    acetone 101.94
    n-butanol 51.16
    acetonitrile 42.0
    DMF 211.49
    toluene 46.48
    isobutanol 39.3
    1,4-dioxane 107.28
    methyl acetate 76.2
    THF 259.18
    2-butanone 94.95
    n-pentanol 37.56
    sec-butanol 35.03
    n-hexane 1.56
    ethylene glycol 26.13
    NMP 332.81
    cyclohexane 4.57
    DMSO 155.66
    n-butyl acetate 61.44
    n-octanol 17.4
    chloroform 171.48
    n-propyl acetate 47.71
    acetic acid 158.01
    dichloromethane 143.79
    cyclohexanone 194.32
    propylene glycol 27.95
    isopropyl acetate 50.92
    DMAc 205.36
    2-ethoxyethanol 70.08
    isopentanol 46.96
    n-heptane 1.55
    ethyl formate 61.44
    1,2-dichloroethane 112.4
    n-hexanol 43.11
    2-methoxyethanol 114.51
    isobutyl acetate 42.63
    tetrachloromethane 30.43
    n-pentyl acetate 56.75
    transcutol 67.69
    n-heptanol 29.88
    ethylbenzene 22.56
    MIBK 54.15
    2-propoxyethanol 110.32
    tert-butanol 42.55
    MTBE 25.04
    2-butoxyethanol 73.36
    propionic acid 80.5
    o-xylene 29.35
    formic acid 85.55
    diethyl ether 28.18
    m-xylene 32.81
    p-xylene 32.42
    chlorobenzene 79.12
    dimethyl carbonate 74.46
    n-octane 0.97
    formamide 107.04
    cyclopentanone 267.85
    2-pentanone 79.68
    anisole 41.2
    cyclopentyl methyl ether 83.53
    gamma-butyrolactone 268.41
    1-methoxy-2-propanol 89.81
    pyridine 147.07
    3-pentanone 63.53
    furfural 232.96
    n-dodecane 0.92
    diethylene glycol 97.37
    diisopropyl ether 10.59
    tert-amyl alcohol 34.62
    acetylacetone 99.84
    n-hexadecane 1.12
    acetophenone 70.47
    methyl propionate 68.7
    isopentyl acetate 65.08
    trichloroethylene 233.93
    n-nonanol 18.66
    cyclohexanol 66.93
    benzyl alcohol 65.73
    2-ethylhexanol 27.61
    isooctanol 25.99
    dipropyl ether 18.3
    1,2-dichlorobenzene 78.85
    ethyl lactate 45.39
    propylene carbonate 153.03
    n-methylformamide 111.72
    2-pentanol 31.27
    n-pentane 1.96
    1-propoxy-2-propanol 64.61
    1-methoxy-2-propyl acetate 81.51
    2-(2-methoxypropoxy) propanol 51.37
    mesitylene 18.28
    ε-caprolactone 163.34
    p-cymene 18.91
    epichlorohydrin 253.14
    1,1,1-trichloroethane 95.74
    2-aminoethanol 38.6
    morpholine-4-carbaldehyde 235.83
    sulfolane 314.15
    2,2,4-trimethylpentane 1.84
    2-methyltetrahydrofuran 114.11
    n-hexyl acetate 55.16
    isooctane 1.35
    2-(2-butoxyethoxy)ethanol 57.83
    sec-butyl acetate 36.72
    tert-butyl acetate 51.55
    decalin 3.79
    glycerin 66.52
    diglyme 97.02
    acrylic acid 106.73
    isopropyl myristate 21.33
    n-butyric acid 102.72
    acetyl acetate 67.55
    di(2-ethylhexyl) phthalate 37.95
    ethyl propionate 40.74
    nitromethane 195.56
    1,2-diethoxyethane 31.69
    benzonitrile 83.04
    trioctyl phosphate 29.06
    1-bromopropane 45.24
    gamma-valerolactone 290.36
    n-decanol 13.18
    triethyl phosphate 32.47
    4-methyl-2-pentanol 23.19
    propionitrile 47.79
    vinylene carbonate 158.25
    1,1,2-trichlorotrifluoroethane 201.13
    DMS 68.15
    cumene 17.18
    2-octanol 16.78
    2-hexanone 55.6
    octyl acetate 31.09
    limonene 22.91
    1,2-dimethoxyethane 81.27
    ethyl orthosilicate 28.77
    tributyl phosphate 28.67
    diacetone alcohol 71.78
    N,N-dimethylaniline 35.37
    acrylonitrile 76.43
    aniline 70.92
    1,3-propanediol 70.34
    bromobenzene 73.96
    dibromomethane 88.1
    1,1,2,2-tetrachloroethane 167.19
    2-methyl-cyclohexyl acetate 56.01
    tetrabutyl urea 39.2
    diisobutyl methanol 14.81
    2-phenylethanol 75.4
    styrene 25.22
    dioctyl adipate 37.37
    dimethyl sulfate 131.44
    ethyl butyrate 39.77
    methyl lactate 76.57
    butyl lactate 55.96
    diethyl carbonate 33.63
    propanediol butyl ether 50.12
    triethyl orthoformate 33.74
    p-tert-butyltoluene 17.53
    methyl 4-tert-butylbenzoate 64.19
    morpholine 131.4
    tert-butylamine 18.4
    n-dodecanol 9.29
    dimethoxymethane 107.94
    ethylene carbonate 124.26
    cyrene 106.04
    2-ethoxyethyl acetate 74.89
    2-ethylhexyl acetate 53.0
    1,2,4-trichlorobenzene 102.78
    4-methylpyridine 127.33
    dibutyl ether 12.32
    2,6-dimethyl-4-heptanol 14.81
    DEF 88.54
    dimethyl isosorbide 105.73
    tetrachloroethylene 117.73
    eugenol 67.5
    triacetin 59.97
    span 80 51.5
    1,4-butanediol 33.11
    1,1-dichloroethane 89.22
    2-methyl-1-pentanol 35.92
    methyl formate 105.64
    2-methyl-1-butanol 42.81
    n-decane 1.53
    butyronitrile 47.17
    3,7-dimethyl-1-octanol 18.15
    1-chlorooctane 10.48
    1-chlorotetradecane 4.53
    n-nonane 1.18
    undecane 1.14
    tert-butylcyclohexane 2.89
    cyclooctane 1.72
    cyclopentanol 90.23
    tetrahydropyran 88.54
    tert-amyl methyl ether 23.46
    2,5,8-trioxanonane 67.91
    1-hexene 8.1
    2-isopropoxyethanol 49.45
    2,2,2-trifluoroethanol 91.53
    methyl butyrate 56.6

    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