14-Hydroxyabieta-6,8,13-triene-11,12-dione

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  • Identifiers

    CAS number
    6855-99-8

    Molecular formula
    C20H26O3

    SMILES
    CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.03%
    Spicy 36.4%
    Fruity 36.35%
    Sweet 35.34%
    Dry 35.29%
    Tobacco 33.33%
    Mint 29.24%
    Amber 28.18%
    Musk 27.8%
    Herbal 27.61%

     

    Flavor
    Bitter 67.43%
    Cedarleaf 20.74%
    Lovage 20.73%
    Red fruit 20.66%
    Ripe apricot 20.59%
    Basil 20.07%
    Leaves 20.06%
    Parsley 19.75%
    Nitrile 18.95%
    Outdoor 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    6.24 (neutral)

    Molecular weight
    314.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    444°C

    Flash point

    • 208.73 ˚C est.

  • Synonyms

    • DTXSID70988225
    • 14-Hydroxyabieta-6,8,13-triene-11,12-dione
    • RefChem:1057512
    • DTXCID601415371
    • 6,7-Dehydroroyleanone
    • 6,7-Dhra
    • 6855-99-8
    • 12-Hydroxy-abieta-6,8,12-trien-11,14-dione
    • (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione
    • 1,4-Phenanthrenedione, 4b,5,6,7,8,8a-hexahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS-trans)-
    • CHEMBL242491
    • SCHEMBL22861893
    • CHEBI:149879
    • AKOS004901855
    • (4bS)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-1,4-dione
    • 6855-99-8

  • Applications

    14-Hydroxyabieta-6,8,13-triene-11,12-dione (CAS 6855-99-8) may be used as an intermediate and building block in the synthesis of diterpene-derived compounds; in perfumery and cosmetics it may serve as a fragrance component or precursor; it may be evaluated for use in household products as an odor-modifying additive; in industrial manufacturing it functions as a reactive intermediate for specialty chemicals; in polymers/plastics it can act as a chiral building block for specialty polymers; in pharmaceuticals and agriculture, it may be evaluated as a synthetic intermediate for natural-product–based APIs and agrochemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.91
    methanol 23.69
    isopropanol 30.59
    water 0.03
    ethyl acetate 79.48
    n-propanol 44.53
    acetone 65.56
    n-butanol 51.01
    acetonitrile 29.72
    DMF 244.96
    toluene 125.66
    isobutanol 38.33
    1,4-dioxane 119.0
    methyl acetate 66.37
    THF 303.54
    2-butanone 91.85
    n-pentanol 28.44
    sec-butanol 36.19
    n-hexane 4.88
    ethylene glycol 8.09
    NMP 347.14
    cyclohexane 10.68
    DMSO 84.34
    n-butyl acetate 66.43
    n-octanol 10.99
    chloroform 217.97
    n-propyl acetate 40.96
    acetic acid 45.06
    dichloromethane 180.57
    cyclohexanone 188.02
    propylene glycol 14.78
    isopropyl acetate 67.51
    DMAc 213.47
    2-ethoxyethanol 42.76
    isopentanol 49.92
    n-heptane 2.82
    ethyl formate 37.51
    1,2-dichloroethane 161.5
    n-hexanol 47.8
    2-methoxyethanol 91.69
    isobutyl acetate 33.98
    tetrachloromethane 26.98
    n-pentyl acetate 45.29
    transcutol 104.47
    n-heptanol 20.7
    ethylbenzene 36.74
    MIBK 69.27
    2-propoxyethanol 100.79
    tert-butanol 35.93
    MTBE 40.85
    2-butoxyethanol 49.69
    propionic acid 43.06
    o-xylene 57.23
    formic acid 16.58
    diethyl ether 60.39
    m-xylene 77.01
    p-xylene 40.36
    chlorobenzene 112.93
    dimethyl carbonate 66.36
    n-octane 1.06
    formamide 30.78
    cyclopentanone 256.77
    2-pentanone 100.65
    anisole 57.32
    cyclopentyl methyl ether 145.99
    gamma-butyrolactone 228.65
    1-methoxy-2-propanol 94.87
    pyridine 203.69
    3-pentanone 84.91
    furfural 171.57
    n-dodecane 0.65
    diethylene glycol 54.64
    diisopropyl ether 21.67
    tert-amyl alcohol 35.63
    acetylacetone 93.81
    n-hexadecane 0.83
    acetophenone 63.17
    methyl propionate 96.29
    isopentyl acetate 69.68
    trichloroethylene 331.11
    n-nonanol 12.36
    cyclohexanol 65.9
    benzyl alcohol 53.09
    2-ethylhexanol 28.73
    isooctanol 17.73
    dipropyl ether 28.75
    1,2-dichlorobenzene 97.36
    ethyl lactate 29.78
    propylene carbonate 111.57
    n-methylformamide 82.55
    2-pentanol 37.19
    n-pentane 5.89
    1-propoxy-2-propanol 69.32
    1-methoxy-2-propyl acetate 105.81
    2-(2-methoxypropoxy) propanol 49.89
    mesitylene 35.55
    ε-caprolactone 158.64
    p-cymene 21.53
    epichlorohydrin 294.55
    1,1,1-trichloroethane 120.91
    2-aminoethanol 21.95
    morpholine-4-carbaldehyde 250.22
    sulfolane 246.41
    2,2,4-trimethylpentane 3.92
    2-methyltetrahydrofuran 174.21
    n-hexyl acetate 49.94
    isooctane 3.1
    2-(2-butoxyethoxy)ethanol 55.13
    sec-butyl acetate 38.67
    tert-butyl acetate 70.71
    decalin 6.38
    glycerin 28.28
    diglyme 102.68
    acrylic acid 46.55
    isopropyl myristate 18.65
    n-butyric acid 74.13
    acetyl acetate 52.22
    di(2-ethylhexyl) phthalate 28.11
    ethyl propionate 50.2
    nitromethane 84.21
    1,2-diethoxyethane 41.15
    benzonitrile 65.25
    trioctyl phosphate 18.44
    1-bromopropane 81.38
    gamma-valerolactone 274.72
    n-decanol 8.74
    triethyl phosphate 29.29
    4-methyl-2-pentanol 28.2
    propionitrile 49.48
    vinylene carbonate 104.52
    1,1,2-trichlorotrifluoroethane 143.5
    DMS 67.87
    cumene 22.44
    2-octanol 11.87
    2-hexanone 47.69
    octyl acetate 24.7
    limonene 28.19
    1,2-dimethoxyethane 79.45
    ethyl orthosilicate 29.18
    tributyl phosphate 21.31
    diacetone alcohol 82.24
    N,N-dimethylaniline 45.62
    acrylonitrile 70.6
    aniline 110.28
    1,3-propanediol 40.58
    bromobenzene 125.73
    dibromomethane 122.88
    1,1,2,2-tetrachloroethane 238.57
    2-methyl-cyclohexyl acetate 48.66
    tetrabutyl urea 33.01
    diisobutyl methanol 17.22
    2-phenylethanol 67.26
    styrene 39.68
    dioctyl adipate 30.47
    dimethyl sulfate 104.6
    ethyl butyrate 42.78
    methyl lactate 57.28
    butyl lactate 40.56
    diethyl carbonate 30.48
    propanediol butyl ether 31.42
    triethyl orthoformate 35.57
    p-tert-butyltoluene 21.9
    methyl 4-tert-butylbenzoate 60.23
    morpholine 179.41
    tert-butylamine 22.53
    n-dodecanol 6.17
    dimethoxymethane 137.69
    ethylene carbonate 84.56
    cyrene 70.63
    2-ethoxyethyl acetate 67.74
    2-ethylhexyl acetate 57.55
    1,2,4-trichlorobenzene 126.45
    4-methylpyridine 203.28
    dibutyl ether 13.24
    2,6-dimethyl-4-heptanol 17.22
    DEF 130.2
    dimethyl isosorbide 113.28
    tetrachloroethylene 141.5
    eugenol 59.77
    triacetin 45.78
    span 80 42.26
    1,4-butanediol 13.51
    1,1-dichloroethane 119.28
    2-methyl-1-pentanol 32.3
    methyl formate 56.09
    2-methyl-1-butanol 48.49
    n-decane 1.25
    butyronitrile 52.25
    3,7-dimethyl-1-octanol 16.1
    1-chlorooctane 9.22
    1-chlorotetradecane 3.65
    n-nonane 1.05
    undecane 0.88
    tert-butylcyclohexane 4.85
    cyclooctane 3.95
    cyclopentanol 77.66
    tetrahydropyran 145.26
    tert-amyl methyl ether 44.95
    2,5,8-trioxanonane 67.33
    1-hexene 18.36
    2-isopropoxyethanol 34.61
    2,2,2-trifluoroethanol 26.27
    methyl butyrate 57.77

    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