Shinpterocarpin

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  • Identifiers

    CAS number
    157414-04-5

    Molecular formula
    C20H18O4

    SMILES
    CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 50.29%
    Phenolic 42.53%
    Spicy 38.68%
    Vanilla 28.97%
    Powdery 26.54%
    Animal 23.88%
    Creamy 22.82%
    Balsamic 21.51%
    Coumarinic 21.45%
    Aromatic 21.34%

     

    Flavor
    Bitter 95.02%
    Cedarleaf 19.25%
    Parsley 18.59%
    Lovage 18.12%
    Ripe apricot 17.91%
    Sweet-like 17.9%
    Indole 17.71%
    Very strong 17.68%
    Cereal 17.59%
    Red fruit 17.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.76 (neutral)

    Molecular weight
    322.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    810°C

    Flash point

    • 229.65 ˚C est.

  • Synonyms

    • Shinpterocarpin
    • UNII-QNW54SFH39
    • QNW54SFH39
    • 157414-04-5
    • 2H,6H-Benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-9-ol, 6a,11a-dihydro-2,2-dimethyl-, (6aR,7bR)-
    • RefChem:48807
    • CHEMBL591773
    • SCHEMBL30001940
    • DA-57835
    • Q27287385
    • (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol
    • 157414-04-5

  • Applications

    Shinpterocarpin (CAS 157414-04-5) is a natural pterocarpan-type compound typically regarded as a building block or intermediate for organic synthesis; in practice, it is often evaluated as a starting material for the development of pharmaceutical and non-pharmaceutical derivatives, and may be explored for applications in fragrance and cosmetics as a fragrance precursor or functional ingredient. It can also serve as a building block for polymer materials and formulations such as coatings, inks, and surface finishes. Additionally, research interest exists in the agricultural sector as a lead scaffold for biologically active derivatives or plant-protection agents. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.58
    methanol 12.2
    isopropanol 12.16
    water 0.08
    ethyl acetate 48.76
    n-propanol 13.3
    acetone 69.13
    n-butanol 14.69
    acetonitrile 41.96
    DMF 78.45
    toluene 15.66
    isobutanol 12.58
    1,4-dioxane 103.42
    methyl acetate 53.16
    THF 175.71
    2-butanone 58.43
    n-pentanol 12.98
    sec-butanol 8.07
    n-hexane 0.44
    ethylene glycol 9.36
    NMP 60.44
    cyclohexane 1.34
    DMSO 124.24
    n-butyl acetate 43.11
    n-octanol 12.97
    chloroform 155.07
    n-propyl acetate 39.5
    acetic acid 45.54
    dichloromethane 100.33
    cyclohexanone 80.74
    propylene glycol 7.84
    isopropyl acetate 40.26
    DMAc 142.92
    2-ethoxyethanol 51.79
    isopentanol 18.83
    n-heptane 0.98
    ethyl formate 34.21
    1,2-dichloroethane 65.91
    n-hexanol 17.05
    2-methoxyethanol 74.78
    isobutyl acetate 39.48
    tetrachloromethane 8.76
    n-pentyl acetate 30.62
    transcutol 208.04
    n-heptanol 13.04
    ethylbenzene 7.19
    MIBK 40.14
    2-propoxyethanol 82.04
    tert-butanol 18.46
    MTBE 17.67
    2-butoxyethanol 46.71
    propionic acid 23.64
    o-xylene 9.33
    formic acid 18.67
    diethyl ether 22.07
    m-xylene 12.04
    p-xylene 12.08
    chlorobenzene 31.14
    dimethyl carbonate 50.27
    n-octane 0.76
    formamide 29.97
    cyclopentanone 99.25
    2-pentanone 47.31
    anisole 29.77
    cyclopentyl methyl ether 40.81
    gamma-butyrolactone 96.56
    1-methoxy-2-propanol 60.72
    pyridine 54.17
    3-pentanone 45.65
    furfural 84.25
    n-dodecane 1.53
    diethylene glycol 82.87
    diisopropyl ether 9.85
    tert-amyl alcohol 10.71
    acetylacetone 76.82
    n-hexadecane 1.86
    acetophenone 39.24
    methyl propionate 50.01
    isopentyl acetate 46.05
    trichloroethylene 145.01
    n-nonanol 15.45
    cyclohexanol 18.69
    benzyl alcohol 27.97
    2-ethylhexanol 15.41
    isooctanol 13.33
    dipropyl ether 20.71
    1,2-dichlorobenzene 32.93
    ethyl lactate 32.73
    propylene carbonate 53.52
    n-methylformamide 35.7
    2-pentanol 9.92
    n-pentane 0.48
    1-propoxy-2-propanol 52.15
    1-methoxy-2-propyl acetate 76.06
    2-(2-methoxypropoxy) propanol 66.57
    mesitylene 8.04
    ε-caprolactone 64.55
    p-cymene 10.43
    epichlorohydrin 132.39
    1,1,1-trichloroethane 49.6
    2-aminoethanol 12.83
    morpholine-4-carbaldehyde 111.18
    sulfolane 95.73
    2,2,4-trimethylpentane 0.77
    2-methyltetrahydrofuran 48.66
    n-hexyl acetate 38.94
    isooctane 0.83
    2-(2-butoxyethoxy)ethanol 79.41
    sec-butyl acetate 32.74
    tert-butyl acetate 42.37
    decalin 1.4
    glycerin 26.6
    diglyme 144.53
    acrylic acid 27.58
    isopropyl myristate 24.03
    n-butyric acid 38.96
    acetyl acetate 50.29
    di(2-ethylhexyl) phthalate 26.12
    ethyl propionate 38.45
    nitromethane 105.6
    1,2-diethoxyethane 67.42
    benzonitrile 40.12
    trioctyl phosphate 19.21
    1-bromopropane 21.27
    gamma-valerolactone 136.25
    n-decanol 12.85
    triethyl phosphate 30.78
    4-methyl-2-pentanol 11.65
    propionitrile 39.13
    vinylene carbonate 65.73
    1,1,2-trichlorotrifluoroethane 93.27
    DMS 58.25
    cumene 7.18
    2-octanol 8.76
    2-hexanone 39.29
    octyl acetate 27.5
    limonene 11.73
    1,2-dimethoxyethane 101.52
    ethyl orthosilicate 27.87
    tributyl phosphate 25.29
    diacetone alcohol 47.6
    N,N-dimethylaniline 19.5
    acrylonitrile 54.22
    aniline 24.96
    1,3-propanediol 27.59
    bromobenzene 32.51
    dibromomethane 53.67
    1,1,2,2-tetrachloroethane 109.27
    2-methyl-cyclohexyl acetate 36.88
    tetrabutyl urea 31.64
    diisobutyl methanol 12.38
    2-phenylethanol 34.4
    styrene 9.02
    dioctyl adipate 36.69
    dimethyl sulfate 66.37
    ethyl butyrate 37.37
    methyl lactate 40.8
    butyl lactate 31.55
    diethyl carbonate 34.07
    propanediol butyl ether 34.96
    triethyl orthoformate 38.68
    p-tert-butyltoluene 9.77
    methyl 4-tert-butylbenzoate 40.31
    morpholine 87.1
    tert-butylamine 7.83
    n-dodecanol 10.86
    dimethoxymethane 105.5
    ethylene carbonate 61.81
    cyrene 55.41
    2-ethoxyethyl acetate 59.77
    2-ethylhexyl acetate 37.33
    1,2,4-trichlorobenzene 41.84
    4-methylpyridine 47.62
    dibutyl ether 21.13
    2,6-dimethyl-4-heptanol 12.38
    DEF 47.19
    dimethyl isosorbide 94.96
    tetrachloroethylene 57.22
    eugenol 42.12
    triacetin 58.74
    span 80 38.03
    1,4-butanediol 13.2
    1,1-dichloroethane 51.29
    2-methyl-1-pentanol 15.59
    methyl formate 40.09
    2-methyl-1-butanol 13.5
    n-decane 2.03
    butyronitrile 30.79
    3,7-dimethyl-1-octanol 16.83
    1-chlorooctane 9.1
    1-chlorotetradecane 5.6
    n-nonane 1.48
    undecane 1.73
    tert-butylcyclohexane 1.22
    cyclooctane 0.68
    cyclopentanol 19.8
    tetrahydropyran 53.22
    tert-amyl methyl ether 14.18
    2,5,8-trioxanonane 118.4
    1-hexene 2.43
    2-isopropoxyethanol 42.2
    2,2,2-trifluoroethanol 26.46
    methyl butyrate 43.76

    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