1beta,12-Dihydroxy-11alpha-1,11-epoxypicrasa-12,14-diene-2,16-dione

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  • Identifiers

    CAS number
    21018-87-1

    Molecular formula
    C20H24O6

    SMILES
    C[C@@H]1CC(=O)[C@]2([C@]3([C@H]1C[C@@H]4[C@@]5([C@@H]3[C@H](O2)C(=C(C5=CC(=O)O4)C)O)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 48.25%
    Spicy 32.34%
    Sweet 29.66%
    Woody 29.52%
    Burnt 23.71%
    Caramellic 22.89%
    Phenolic 19.06%
    Mint 18.45%
    Nutty 17.85%
    Roasted 17.83%

     

    Flavor
    Bitter 92.28%
    Sweet-like 21.2%
    Cedarleaf 21.18%
    Bland 19.67%
    Lovage 19.49%
    Ripe apricot 19.4%
    Fenugreek 19.19%
    Parsley 19.01%
    Red fruit 18.98%
    Leaves 18.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.51 (weak acid)

    Molecular weight
    360.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    652°C

    Flash point

    • 237.44 ˚C est.

  • Synonyms

    • SCHEMBL31135008
    • DTXSID401157616
    • 1beta,12-Dihydroxy-11alpha-1,11-epoxypicrasa-12,14-diene-2,16-dione
    • Picrasa-12,14-diene-2,16-dione, 1,11-epoxy-1,12-dihydroxy-, (1I+/-,11I+/-)-
    • 21018-87-1
    • 21018-87-1

  • Applications

    Chemical name: 1beta,12-Dihydroxy-11alpha-1,11-epoxypicrasa-12,14-diene-2,16-dione (CAS 21018-87-1) is a multi-functional, terpene-like intermediate commonly evaluated as a building block in pharmaceutical and agrochemical syntheses, enabling access to chiral centers and complex ring systems. It can serve as an intermediate for organic synthesis in natural product type APIs and as a starting material for further functionalization in drug development. The molecule’s hydroxyl, epoxide, and conjugated diene-dione framework also makes it of interest as a fragrance component or odorant precursor in perfumery and cosmetic applications, where controlled reactivity is required. In industrial settings, it may be explored as a specialty intermediate for coatings, inks, or polymer chemistry that leverage its terpene-like scaffold for site-specific functionalization. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.99
    methanol 13.91
    isopropanol 2.48
    water 0.28
    ethyl acetate 6.01
    n-propanol 2.65
    acetone 15.09
    n-butanol 2.25
    acetonitrile 6.51
    DMF 59.67
    toluene 3.71
    isobutanol 1.68
    1,4-dioxane 23.19
    methyl acetate 7.0
    THF 32.15
    2-butanone 8.2
    n-pentanol 1.5
    sec-butanol 0.92
    n-hexane 0.05
    ethylene glycol 4.77
    NMP 40.96
    cyclohexane 0.16
    DMSO 50.0
    n-butyl acetate 5.55
    n-octanol 1.32
    chloroform 12.59
    n-propyl acetate 3.93
    acetic acid 14.32
    dichloromethane 9.96
    cyclohexanone 20.72
    propylene glycol 1.56
    isopropyl acetate 5.53
    DMAc 37.0
    2-ethoxyethanol 9.3
    isopentanol 2.37
    n-heptane 0.05
    ethyl formate 6.39
    1,2-dichloroethane 7.2
    n-hexanol 2.75
    2-methoxyethanol 26.42
    isobutyl acetate 2.9
    tetrachloromethane 2.33
    n-pentyl acetate 5.83
    transcutol 10.34
    n-heptanol 2.66
    ethylbenzene 1.53
    MIBK 5.71
    2-propoxyethanol 21.9
    tert-butanol 2.84
    MTBE 0.98
    2-butoxyethanol 11.64
    propionic acid 4.76
    o-xylene 2.32
    formic acid 19.9
    diethyl ether 2.12
    m-xylene 2.72
    p-xylene 2.34
    chlorobenzene 5.08
    dimethyl carbonate 13.63
    n-octane 0.04
    formamide 29.09
    cyclopentanone 32.64
    2-pentanone 7.11
    anisole 3.94
    cyclopentyl methyl ether 6.17
    gamma-butyrolactone 34.48
    1-methoxy-2-propanol 14.85
    pyridine 17.51
    3-pentanone 5.59
    furfural 33.97
    n-dodecane 0.04
    diethylene glycol 27.14
    diisopropyl ether 0.62
    tert-amyl alcohol 1.07
    acetylacetone 17.48
    n-hexadecane 0.06
    acetophenone 8.03
    methyl propionate 7.92
    isopentyl acetate 5.83
    trichloroethylene 18.49
    n-nonanol 1.67
    cyclohexanol 2.23
    benzyl alcohol 6.38
    2-ethylhexanol 1.53
    isooctanol 2.21
    dipropyl ether 1.43
    1,2-dichlorobenzene 5.49
    ethyl lactate 4.76
    propylene carbonate 13.18
    n-methylformamide 26.22
    2-pentanol 0.88
    n-pentane 0.05
    1-propoxy-2-propanol 9.54
    1-methoxy-2-propyl acetate 12.47
    2-(2-methoxypropoxy) propanol 7.83
    mesitylene 1.6
    ε-caprolactone 13.98
    p-cymene 1.37
    epichlorohydrin 28.9
    1,1,1-trichloroethane 5.37
    2-aminoethanol 4.52
    morpholine-4-carbaldehyde 51.19
    sulfolane 47.72
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 6.62
    n-hexyl acetate 5.12
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 8.8
    sec-butyl acetate 2.56
    tert-butyl acetate 5.77
    decalin 0.12
    glycerin 8.93
    diglyme 19.56
    acrylic acid 8.52
    isopropyl myristate 2.04
    n-butyric acid 7.35
    acetyl acetate 9.1
    di(2-ethylhexyl) phthalate 4.3
    ethyl propionate 4.03
    nitromethane 36.43
    1,2-diethoxyethane 3.81
    benzonitrile 8.49
    trioctyl phosphate 3.07
    1-bromopropane 1.62
    gamma-valerolactone 55.04
    n-decanol 1.06
    triethyl phosphate 3.41
    4-methyl-2-pentanol 1.27
    propionitrile 4.94
    vinylene carbonate 17.62
    1,1,2-trichlorotrifluoroethane 26.31
    DMS 9.09
    cumene 1.1
    2-octanol 1.2
    2-hexanone 4.02
    octyl acetate 2.8
    limonene 1.3
    1,2-dimethoxyethane 17.49
    ethyl orthosilicate 3.01
    tributyl phosphate 2.82
    diacetone alcohol 9.68
    N,N-dimethylaniline 3.24
    acrylonitrile 11.23
    aniline 6.01
    1,3-propanediol 8.91
    bromobenzene 4.37
    dibromomethane 4.79
    1,1,2,2-tetrachloroethane 11.62
    2-methyl-cyclohexyl acetate 5.28
    tetrabutyl urea 4.62
    diisobutyl methanol 1.18
    2-phenylethanol 9.44
    styrene 1.7
    dioctyl adipate 3.86
    dimethyl sulfate 23.91
    ethyl butyrate 3.81
    methyl lactate 10.5
    butyl lactate 5.98
    diethyl carbonate 3.47
    propanediol butyl ether 5.94
    triethyl orthoformate 3.73
    p-tert-butyltoluene 1.31
    methyl 4-tert-butylbenzoate 9.35
    morpholine 17.57
    tert-butylamine 0.77
    n-dodecanol 0.68
    dimethoxymethane 35.31
    ethylene carbonate 14.16
    cyrene 15.53
    2-ethoxyethyl acetate 10.64
    2-ethylhexyl acetate 4.1
    1,2,4-trichlorobenzene 7.74
    4-methylpyridine 12.93
    dibutyl ether 0.88
    2,6-dimethyl-4-heptanol 1.18
    DEF 10.05
    dimethyl isosorbide 17.0
    tetrachloroethylene 11.2
    eugenol 10.74
    triacetin 7.75
    span 80 6.42
    1,4-butanediol 3.1
    1,1-dichloroethane 4.2
    2-methyl-1-pentanol 1.45
    methyl formate 24.53
    2-methyl-1-butanol 1.4
    n-decane 0.08
    butyronitrile 3.69
    3,7-dimethyl-1-octanol 1.32
    1-chlorooctane 0.5
    1-chlorotetradecane 0.21
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.09
    cyclooctane 0.07
    cyclopentanol 3.51
    tetrahydropyran 6.36
    tert-amyl methyl ether 0.84
    2,5,8-trioxanonane 13.76
    1-hexene 0.25
    2-isopropoxyethanol 5.46
    2,2,2-trifluoroethanol 11.44
    methyl butyrate 5.3

    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