(6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan

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  • Identifiers

    CAS number
    73340-41-7

    Molecular formula
    C17H16O5

    SMILES
    COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.24%
    Sweet 56.51%
    Spicy 54.61%
    Vanilla 52.92%
    Smoky 38.3%
    Balsamic 32.05%
    Powdery 30.93%
    Creamy 29.5%
    Clove 23.73%
    Aromatic 23.11%

     

    Flavor
    Bitter 92.96%
    Bland 21.68%
    Parsley 20.42%
    Cedarleaf 19.91%
    Sweet-like 19.62%
    Eugenol 19.4%
    Lovage 18.59%
    Ripe apricot 18.15%
    Indole 18.02%
    Cereal 17.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.57 (neutral)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    671°C

    Flash point

    • 211.4 ˚C est.

  • Synonyms

    • 73340-41-7
    • (6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan
    • DTXSID901248967
    • RefChem:209775
    • GlyTouCan:G67188XY
    • DTXCID601679789
    • G67188XY
    • Astrapterocarpan
    • 3-Hydroxy-9,10-dimethoxyptercarpan
    • (6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol
    • 3-Hydroxy-9,10-dimethoxypterocarpan
    • CHEMBL5269655
    • MFCD08061495
    • (-)-Methylnissolin
    • 9-methoxynissolin
    • (-)-methylinissolin
    • orb1297161
    • SCHEMBL25824259
    • SCHEMBL29480609
    • SCHEMBL29618998
    • SCHEMBL29618999
    • SCHEMBL29682883
    • CHEBI:81072
    • (6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
    • 3-hydro-9,10-dimethoxypterocarpan
    • HY-N2484
    • BDBM50615214
    • 3-Hydroxy-9,10-dimethoxypterocarpane
    • AKOS030530357
    • EBC-616930
    • AC-34598
    • MS-24325
    • XM173149
    • DB-331328
    • CS-0022755
    • (6alphaR,11alphaR)-9,10-dimethoxypterocarpan
    • C17416
    • Q27155029
    • (6alphaR,11alphaR)-3-hydroxy-9,10-dimethoxypterocarpan
    • 3-Hydroxy-9,10-dimethoxyptercarpan;Medicarpin;Methylnissolin
    • (6aR,11aR)-9,10-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-3-ol
    • (6ar,11ar)-9,10-dimethoxy6a,11a-dihydro-6h-benzofurano [3,2-c]chromen-3-ol
    • (1R,10R)-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol
    • 73340-41-7

  • Applications

    (6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan (CAS 73340-41-7) is primarily used as a chiral building block and synthetic intermediate in organic and pharmaceutical research, enabling exploration of isoflavonoid-inspired frameworks. It is often evaluated as a scaffold for medicinal chemistry and agrochemical lead discovery, providing a basis for the development of pterocarpan-derivative libraries. In chemical manufacturing, it can serve as a reference material for analytical method development and process optimization. In cosmetics and personal care, it may be considered as a botanical-derived intermediate for formulation studies and fragrance-related research, while in academic settings it supports natural product chemistry and structure-activity relationship studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.09
    methanol 4.98
    isopropanol 4.54
    water 0.06
    ethyl acetate 23.81
    n-propanol 4.62
    acetone 32.14
    n-butanol 5.87
    acetonitrile 19.85
    DMF 41.2
    toluene 5.01
    isobutanol 4.61
    1,4-dioxane 36.24
    methyl acetate 22.23
    THF 53.39
    2-butanone 22.57
    n-pentanol 6.47
    sec-butanol 3.6
    n-hexane 0.26
    ethylene glycol 6.28
    NMP 32.49
    cyclohexane 0.97
    DMSO 97.35
    n-butyl acetate 21.1
    n-octanol 7.61
    chloroform 50.49
    n-propyl acetate 23.22
    acetic acid 38.72
    dichloromethane 51.61
    cyclohexanone 42.39
    propylene glycol 2.86
    isopropyl acetate 20.6
    DMAc 61.31
    2-ethoxyethanol 30.03
    isopentanol 8.98
    n-heptane 0.83
    ethyl formate 21.25
    1,2-dichloroethane 36.63
    n-hexanol 9.78
    2-methoxyethanol 37.17
    isobutyl acetate 20.39
    tetrachloromethane 6.68
    n-pentyl acetate 18.21
    transcutol 72.31
    n-heptanol 8.71
    ethylbenzene 4.06
    MIBK 19.97
    2-propoxyethanol 40.03
    tert-butanol 9.38
    MTBE 6.78
    2-butoxyethanol 27.49
    propionic acid 14.63
    o-xylene 5.3
    formic acid 18.26
    diethyl ether 8.64
    m-xylene 5.14
    p-xylene 6.52
    chlorobenzene 14.19
    dimethyl carbonate 26.88
    n-octane 0.62
    formamide 32.59
    cyclopentanone 46.18
    2-pentanone 21.22
    anisole 13.11
    cyclopentyl methyl ether 16.14
    gamma-butyrolactone 56.61
    1-methoxy-2-propanol 25.68
    pyridine 26.33
    3-pentanone 17.16
    furfural 62.67
    n-dodecane 0.94
    diethylene glycol 49.17
    diisopropyl ether 4.47
    tert-amyl alcohol 6.49
    acetylacetone 44.91
    n-hexadecane 1.11
    acetophenone 24.28
    methyl propionate 20.8
    isopentyl acetate 23.86
    trichloroethylene 70.77
    n-nonanol 9.06
    cyclohexanol 9.89
    benzyl alcohol 16.35
    2-ethylhexanol 9.68
    isooctanol 9.11
    dipropyl ether 9.37
    1,2-dichlorobenzene 19.2
    ethyl lactate 20.72
    propylene carbonate 34.16
    n-methylformamide 21.94
    2-pentanol 4.54
    n-pentane 0.31
    1-propoxy-2-propanol 26.93
    1-methoxy-2-propyl acetate 38.01
    2-(2-methoxypropoxy) propanol 33.07
    mesitylene 4.27
    ε-caprolactone 35.43
    p-cymene 6.91
    epichlorohydrin 68.78
    1,1,1-trichloroethane 24.06
    2-aminoethanol 5.98
    morpholine-4-carbaldehyde 57.3
    sulfolane 71.27
    2,2,4-trimethylpentane 0.5
    2-methyltetrahydrofuran 19.96
    n-hexyl acetate 19.75
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 36.32
    sec-butyl acetate 16.61
    tert-butyl acetate 22.93
    decalin 0.94
    glycerin 16.15
    diglyme 72.24
    acrylic acid 21.99
    isopropyl myristate 12.16
    n-butyric acid 21.09
    acetyl acetate 31.46
    di(2-ethylhexyl) phthalate 15.15
    ethyl propionate 18.93
    nitromethane 74.54
    1,2-diethoxyethane 25.76
    benzonitrile 23.82
    trioctyl phosphate 11.62
    1-bromopropane 9.21
    gamma-valerolactone 66.99
    n-decanol 7.43
    triethyl phosphate 19.36
    4-methyl-2-pentanol 6.03
    propionitrile 16.24
    vinylene carbonate 39.94
    1,1,2-trichlorotrifluoroethane 67.27
    DMS 28.34
    cumene 4.34
    2-octanol 5.85
    2-hexanone 21.26
    octyl acetate 14.01
    limonene 8.12
    1,2-dimethoxyethane 51.1
    ethyl orthosilicate 16.71
    tributyl phosphate 14.37
    diacetone alcohol 29.49
    N,N-dimethylaniline 10.99
    acrylonitrile 27.74
    aniline 11.12
    1,3-propanediol 13.93
    bromobenzene 13.83
    dibromomethane 26.46
    1,1,2,2-tetrachloroethane 48.51
    2-methyl-cyclohexyl acetate 22.55
    tetrabutyl urea 19.32
    diisobutyl methanol 7.84
    2-phenylethanol 20.66
    styrene 4.76
    dioctyl adipate 20.27
    dimethyl sulfate 44.9
    ethyl butyrate 20.5
    methyl lactate 23.28
    butyl lactate 18.74
    diethyl carbonate 19.92
    propanediol butyl ether 17.48
    triethyl orthoformate 19.99
    p-tert-butyltoluene 6.16
    methyl 4-tert-butylbenzoate 27.0
    morpholine 30.98
    tert-butylamine 4.19
    n-dodecanol 6.05
    dimethoxymethane 45.06
    ethylene carbonate 34.8
    cyrene 39.2
    2-ethoxyethyl acetate 32.82
    2-ethylhexyl acetate 19.52
    1,2,4-trichlorobenzene 22.57
    4-methylpyridine 20.23
    dibutyl ether 9.47
    2,6-dimethyl-4-heptanol 7.84
    DEF 27.48
    dimethyl isosorbide 54.31
    tetrachloroethylene 35.47
    eugenol 28.09
    triacetin 33.13
    span 80 20.85
    1,4-butanediol 7.27
    1,1-dichloroethane 19.92
    2-methyl-1-pentanol 8.98
    methyl formate 25.36
    2-methyl-1-butanol 6.25
    n-decane 1.32
    butyronitrile 14.23
    3,7-dimethyl-1-octanol 9.52
    1-chlorooctane 5.47
    1-chlorotetradecane 3.21
    n-nonane 0.98
    undecane 1.07
    tert-butylcyclohexane 0.74
    cyclooctane 0.54
    cyclopentanol 8.97
    tetrahydropyran 17.76
    tert-amyl methyl ether 6.5
    2,5,8-trioxanonane 56.9
    1-hexene 1.34
    2-isopropoxyethanol 24.72
    2,2,2-trifluoroethanol 29.41
    methyl butyrate 24.33

    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