12-Hydroxy-5beta-abieta-8,11,13-triene-6,7-dione

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  • Identifiers

    CAS number
    564-23-8

    Molecular formula
    C20H26O3

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.2%
    Sweet 46.45%
    Phenolic 44.99%
    Dry 43.74%
    Musk 43.08%
    Spicy 42.36%
    Amber 37.52%
    Powdery 31.19%
    Camphoreous 30.69%
    Tobacco 30.68%

     

    Flavor
    Bitter 75.26%
    Woody 27.87%
    Camphor 26.01%
    Cedarleaf 21.04%
    Herbal 20.41%
    Red fruit 20.29%
    Ripe apricot 20.12%
    Lovage 20.04%
    Parsley 19.93%
    Basil 18.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.46 (neutral)

    Molecular weight
    314.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    493°C

    Flash point

    • 216.41 ˚C est.

  • Synonyms

    • DTXSID201111725
    • 12-Hydroxy-5beta-abieta-8,11,13-triene-6,7-dione
    • (4aS,10aR)-1,2,3,4,4a,10a-Hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-9,10-phenanthrenedione
    • 564-23-8
    • 564-23-8

  • Applications

    12-Hydroxy-5beta-abieta-8,11,13-triene-6,7-dione (CAS 564-23-8) is primarily a synthetic intermediate and structural scaffold in organic chemistry. Practical applications may include serving as a precursor for fragrance materials in the perfumery industry, and as an intermediate in cosmetics and personal-care formulations, as a chiral building block for the synthesis of complex diterpenoid derivatives in pharmaceutical research, as a platform for the development of materials related to plastics, coatings, and inks, and may be evaluated for synthetic derivatives in the materials and pharmaceutical science space, subject to regulatory requirements and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.96
    methanol 55.03
    isopropanol 59.73
    water 0.06
    ethyl acetate 132.2
    n-propanol 85.3
    acetone 126.84
    n-butanol 91.92
    acetonitrile 52.2
    DMF 416.48
    toluene 155.27
    isobutanol 66.9
    1,4-dioxane 210.25
    methyl acetate 109.67
    THF 489.27
    2-butanone 152.92
    n-pentanol 47.53
    sec-butanol 58.68
    n-hexane 6.0
    ethylene glycol 14.66
    NMP 416.93
    cyclohexane 12.88
    DMSO 141.65
    n-butyl acetate 105.88
    n-octanol 18.4
    chloroform 303.63
    n-propyl acetate 63.79
    acetic acid 80.42
    dichloromethane 248.81
    cyclohexanone 296.05
    propylene glycol 24.84
    isopropyl acetate 110.65
    DMAc 298.57
    2-ethoxyethanol 70.23
    isopentanol 86.66
    n-heptane 3.39
    ethyl formate 64.24
    1,2-dichloroethane 237.26
    n-hexanol 81.05
    2-methoxyethanol 171.68
    isobutyl acetate 55.39
    tetrachloromethane 38.27
    n-pentyl acetate 75.33
    transcutol 188.61
    n-heptanol 34.32
    ethylbenzene 46.78
    MIBK 110.39
    2-propoxyethanol 170.67
    tert-butanol 70.23
    MTBE 75.0
    2-butoxyethanol 80.89
    propionic acid 69.16
    o-xylene 69.84
    formic acid 32.5
    diethyl ether 108.3
    m-xylene 97.59
    p-xylene 54.12
    chlorobenzene 153.31
    dimethyl carbonate 97.92
    n-octane 1.4
    formamide 58.79
    cyclopentanone 386.57
    2-pentanone 164.6
    anisole 82.18
    cyclopentyl methyl ether 216.44
    gamma-butyrolactone 339.55
    1-methoxy-2-propanol 164.41
    pyridine 285.87
    3-pentanone 129.64
    furfural 246.45
    n-dodecane 0.91
    diethylene glycol 96.67
    diisopropyl ether 35.52
    tert-amyl alcohol 59.24
    acetylacetone 154.9
    n-hexadecane 1.15
    acetophenone 87.13
    methyl propionate 142.02
    isopentyl acetate 108.88
    trichloroethylene 450.37
    n-nonanol 20.3
    cyclohexanol 100.03
    benzyl alcohol 74.83
    2-ethylhexanol 42.59
    isooctanol 29.64
    dipropyl ether 43.67
    1,2-dichlorobenzene 131.06
    ethyl lactate 44.34
    propylene carbonate 168.0
    n-methylformamide 147.37
    2-pentanol 61.29
    n-pentane 7.38
    1-propoxy-2-propanol 109.68
    1-methoxy-2-propyl acetate 155.07
    2-(2-methoxypropoxy) propanol 72.52
    mesitylene 44.44
    ε-caprolactone 236.43
    p-cymene 28.14
    epichlorohydrin 433.85
    1,1,1-trichloroethane 179.77
    2-aminoethanol 39.67
    morpholine-4-carbaldehyde 357.11
    sulfolane 333.75
    2,2,4-trimethylpentane 4.84
    2-methyltetrahydrofuran 253.01
    n-hexyl acetate 81.33
    isooctane 4.12
    2-(2-butoxyethoxy)ethanol 91.79
    sec-butyl acetate 58.83
    tert-butyl acetate 117.76
    decalin 7.25
    glycerin 48.74
    diglyme 169.19
    acrylic acid 74.64
    isopropyl myristate 28.01
    n-butyric acid 121.65
    acetyl acetate 87.16
    di(2-ethylhexyl) phthalate 39.03
    ethyl propionate 73.16
    nitromethane 150.32
    1,2-diethoxyethane 72.44
    benzonitrile 92.46
    trioctyl phosphate 26.95
    1-bromopropane 111.53
    gamma-valerolactone 447.96
    n-decanol 14.26
    triethyl phosphate 40.3
    4-methyl-2-pentanol 44.52
    propionitrile 83.02
    vinylene carbonate 157.63
    1,1,2-trichlorotrifluoroethane 202.01
    DMS 102.95
    cumene 28.14
    2-octanol 19.97
    2-hexanone 73.35
    octyl acetate 36.83
    limonene 36.95
    1,2-dimethoxyethane 141.25
    ethyl orthosilicate 40.41
    tributyl phosphate 30.91
    diacetone alcohol 128.36
    N,N-dimethylaniline 59.24
    acrylonitrile 119.1
    aniline 147.41
    1,3-propanediol 75.52
    bromobenzene 162.98
    dibromomethane 168.71
    1,1,2,2-tetrachloroethane 314.11
    2-methyl-cyclohexyl acetate 66.15
    tetrabutyl urea 44.51
    diisobutyl methanol 25.82
    2-phenylethanol 97.8
    styrene 51.24
    dioctyl adipate 42.2
    dimethyl sulfate 144.16
    ethyl butyrate 63.55
    methyl lactate 81.19
    butyl lactate 61.35
    diethyl carbonate 45.23
    propanediol butyl ether 53.11
    triethyl orthoformate 53.0
    p-tert-butyltoluene 29.56
    methyl 4-tert-butylbenzoate 83.53
    morpholine 295.96
    tert-butylamine 39.7
    n-dodecanol 10.05
    dimethoxymethane 247.8
    ethylene carbonate 131.83
    cyrene 96.12
    2-ethoxyethyl acetate 111.74
    2-ethylhexyl acetate 86.6
    1,2,4-trichlorobenzene 154.3
    4-methylpyridine 282.49
    dibutyl ether 22.05
    2,6-dimethyl-4-heptanol 25.82
    DEF 188.6
    dimethyl isosorbide 154.28
    tetrachloroethylene 193.67
    eugenol 80.75
    triacetin 68.81
    span 80 62.43
    1,4-butanediol 23.02
    1,1-dichloroethane 182.15
    2-methyl-1-pentanol 50.2
    methyl formate 103.0
    2-methyl-1-butanol 79.45
    n-decane 1.77
    butyronitrile 88.62
    3,7-dimethyl-1-octanol 26.03
    1-chlorooctane 14.37
    1-chlorotetradecane 5.13
    n-nonane 1.49
    undecane 1.23
    tert-butylcyclohexane 6.05
    cyclooctane 4.38
    cyclopentanol 107.91
    tetrahydropyran 241.05
    tert-amyl methyl ether 67.01
    2,5,8-trioxanonane 102.04
    1-hexene 24.99
    2-isopropoxyethanol 55.79
    2,2,2-trifluoroethanol 46.61
    methyl butyrate 88.08

    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