(4bS,8aS)-4b,6,7,8,8a,10-Hexahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-9(5H)-phenanthrenone

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  • Identifiers

    CAS number
    128741-29-7

    Molecular formula
    C20H28O3

    SMILES
    CC(C)C1=C(C=C2C(=C1)C(C(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.32%
    Phenolic 46.93%
    Spicy 45.93%
    Sweet 44.66%
    Dry 40.63%
    Musk 40.45%
    Amber 38.19%
    Balsamic 33.49%
    Leathery 31.97%
    Camphoreous 29.72%

     

    Flavor
    Bitter 72.58%
    Woody 33.51%
    Camphor 30.24%
    Herbal 23.58%
    Cedarleaf 21.93%
    Parsley 20.67%
    Red fruit 20.53%
    Ripe apricot 20.46%
    Lovage 20.09%
    Thymol 20.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.08 (weak base)

    Molecular weight
    316.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    529°C

    Flash point

    • 217.48 ˚C est.

  • Synonyms

    • DTXSID001110840
    • (4bS,8aS)-4b,6,7,8,8a,10-Hexahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-9(5H)-phenanthrenone
    • 128741-29-7
    • 128741-29-7

  • Applications

    CAS 128741-29-7 corresponds to (4bS,8aS)-4b,6,7,8,8a,10-Hexahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-9(5H)-phenanthrenone, a polycyclic phenanthrenone bearing hydroxy groups and an isopropyl substituent. In practice, this steroid-like scaffold is typically encountered as an intermediate or chiral building block in pharmaceutical synthesis, enabling access to more complex steroidal or bioactive compounds. It is commonly evaluated in medicinal and synthetic chemistry as a scaffold for diversified polycyclic derivatives, useful for structure-activity studies. In industrial manufacturing contexts it can be used as an intermediate or reference material for quality control and for generating derivative libraries. In polymers/plastics or coatings research, such polycyclic frameworks may serve as a starting point for functionalized materials or as a precursor to specialty additives after appropriate derivatization. Its use as a reference standard or analytical calibrant is also possible to support analytical workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 95.55
    methanol 108.61
    isopropanol 87.39
    water 0.17
    ethyl acetate 101.74
    n-propanol 113.35
    acetone 113.68
    n-butanol 111.34
    acetonitrile 43.36
    DMF 323.35
    toluene 77.8
    isobutanol 80.44
    1,4-dioxane 194.87
    methyl acetate 81.89
    THF 493.18
    2-butanone 113.34
    n-pentanol 51.38
    sec-butanol 60.35
    n-hexane 4.69
    ethylene glycol 24.2
    NMP 236.55
    cyclohexane 8.29
    DMSO 170.72
    n-butyl acetate 91.21
    n-octanol 27.38
    chloroform 200.53
    n-propyl acetate 53.3
    acetic acid 84.1
    dichloromethane 155.09
    cyclohexanone 203.5
    propylene glycol 33.23
    isopropyl acetate 87.55
    DMAc 200.92
    2-ethoxyethanol 81.68
    isopentanol 86.03
    n-heptane 3.36
    ethyl formate 57.7
    1,2-dichloroethane 149.33
    n-hexanol 93.68
    2-methoxyethanol 194.36
    isobutyl acetate 48.92
    tetrachloromethane 29.18
    n-pentyl acetate 74.93
    transcutol 174.45
    n-heptanol 46.42
    ethylbenzene 30.48
    MIBK 89.61
    2-propoxyethanol 185.44
    tert-butanol 88.46
    MTBE 70.52
    2-butoxyethanol 98.53
    propionic acid 63.46
    o-xylene 42.67
    formic acid 43.12
    diethyl ether 103.3
    m-xylene 58.05
    p-xylene 34.74
    chlorobenzene 84.97
    dimethyl carbonate 78.04
    n-octane 1.72
    formamide 65.38
    cyclopentanone 287.54
    2-pentanone 125.99
    anisole 57.56
    cyclopentyl methyl ether 158.2
    gamma-butyrolactone 267.76
    1-methoxy-2-propanol 175.32
    pyridine 161.6
    3-pentanone 90.23
    furfural 183.89
    n-dodecane 1.11
    diethylene glycol 121.98
    diisopropyl ether 31.46
    tert-amyl alcohol 59.0
    acetylacetone 124.23
    n-hexadecane 1.39
    acetophenone 63.3
    methyl propionate 104.54
    isopentyl acetate 91.84
    trichloroethylene 263.76
    n-nonanol 27.74
    cyclohexanol 82.43
    benzyl alcohol 58.86
    2-ethylhexanol 43.06
    isooctanol 37.17
    dipropyl ether 43.53
    1,2-dichlorobenzene 78.05
    ethyl lactate 40.66
    propylene carbonate 128.82
    n-methylformamide 143.02
    2-pentanol 62.3
    n-pentane 6.32
    1-propoxy-2-propanol 117.09
    1-methoxy-2-propyl acetate 131.26
    2-(2-methoxypropoxy) propanol 67.6
    mesitylene 29.87
    ε-caprolactone 160.0
    p-cymene 24.38
    epichlorohydrin 297.3
    1,1,1-trichloroethane 110.17
    2-aminoethanol 56.01
    morpholine-4-carbaldehyde 244.53
    sulfolane 270.31
    2,2,4-trimethylpentane 3.58
    2-methyltetrahydrofuran 187.57
    n-hexyl acetate 80.46
    isooctane 3.59
    2-(2-butoxyethoxy)ethanol 98.01
    sec-butyl acetate 45.37
    tert-butyl acetate 95.82
    decalin 5.11
    glycerin 64.31
    diglyme 172.95
    acrylic acid 64.97
    isopropyl myristate 26.11
    n-butyric acid 107.17
    acetyl acetate 68.66
    di(2-ethylhexyl) phthalate 35.53
    ethyl propionate 56.28
    nitromethane 131.41
    1,2-diethoxyethane 69.44
    benzonitrile 63.35
    trioctyl phosphate 27.84
    1-bromopropane 74.66
    gamma-valerolactone 336.01
    n-decanol 18.64
    triethyl phosphate 33.88
    4-methyl-2-pentanol 42.22
    propionitrile 67.5
    vinylene carbonate 121.41
    1,1,2-trichlorotrifluoroethane 168.48
    DMS 80.26
    cumene 21.52
    2-octanol 27.1
    2-hexanone 57.5
    octyl acetate 35.41
    limonene 31.24
    1,2-dimethoxyethane 134.64
    ethyl orthosilicate 33.78
    tributyl phosphate 28.02
    diacetone alcohol 109.27
    N,N-dimethylaniline 43.83
    acrylonitrile 90.67
    aniline 90.76
    1,3-propanediol 99.42
    bromobenzene 82.86
    dibromomethane 106.71
    1,1,2,2-tetrachloroethane 190.54
    2-methyl-cyclohexyl acetate 53.43
    tetrabutyl urea 39.0
    diisobutyl methanol 25.87
    2-phenylethanol 85.15
    styrene 32.64
    dioctyl adipate 37.96
    dimethyl sulfate 120.4
    ethyl butyrate 52.55
    methyl lactate 73.78
    butyl lactate 61.55
    diethyl carbonate 36.9
    propanediol butyl ether 67.83
    triethyl orthoformate 44.4
    p-tert-butyltoluene 25.1
    methyl 4-tert-butylbenzoate 75.13
    morpholine 247.65
    tert-butylamine 46.2
    n-dodecanol 12.92
    dimethoxymethane 241.81
    ethylene carbonate 107.64
    cyrene 82.58
    2-ethoxyethyl acetate 102.68
    2-ethylhexyl acetate 69.54
    1,2,4-trichlorobenzene 91.26
    4-methylpyridine 150.62
    dibutyl ether 23.6
    2,6-dimethyl-4-heptanol 25.87
    DEF 126.7
    dimethyl isosorbide 131.9
    tetrachloroethylene 128.55
    eugenol 73.95
    triacetin 61.83
    span 80 61.57
    1,4-butanediol 29.98
    1,1-dichloroethane 113.83
    2-methyl-1-pentanol 46.32
    methyl formate 109.96
    2-methyl-1-butanol 74.21
    n-decane 2.29
    butyronitrile 71.92
    3,7-dimethyl-1-octanol 28.83
    1-chlorooctane 16.2
    1-chlorotetradecane 5.24
    n-nonane 1.96
    undecane 1.53
    tert-butylcyclohexane 4.6
    cyclooctane 3.16
    cyclopentanol 91.6
    tetrahydropyran 193.62
    tert-amyl methyl ether 52.58
    2,5,8-trioxanonane 97.76
    1-hexene 18.6
    2-isopropoxyethanol 59.59
    2,2,2-trifluoroethanol 47.26
    methyl butyrate 66.17

    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