Isomedicarpin

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  • Identifiers

    CAS number
    74560-05-7

    Molecular formula
    C16H14O4

    SMILES
    COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 68.12%
    Phenolic 53.73%
    Spicy 44.26%
    Vanilla 44.02%
    Powdery 29.25%
    Creamy 28.78%
    Smoky 28.12%
    Aromatic 27.96%
    Balsamic 27.37%
    Coumarinic 25.01%

     

    Flavor
    Bitter 93.85%
    Cedarleaf 19.64%
    Sweet-like 19.39%
    Parsley 19.34%
    Lovage 18.83%
    Very strong 18.61%
    Indole 18.51%
    Cereal 18.41%
    Naphthalic 18.37%
    Ripe apricot 18.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.33 (weak base)

    Molecular weight
    270.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    532°C

    Melting point expt.

    • 106 °C

    Flash point

    • 215.55 ˚C est.

  • Synonyms

    • Isomedicarpin
    • 9-Hydroxy-3-methoxypterocarpan
    • 74560-05-7
    • 3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
    • 3-methoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-9-ol
    • RefChem:149537
    • (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
    • SCHEMBL12912390
    • LMPK12070030
    • 74560-05-7

  • Applications

    Isomedicarpin (CAS 74560-05-7) is commonly used as an intermediate and building block in organic synthesis, particularly for the preparation of pterocarpan and related isoflavonoid derivatives for pharmaceutical and agrochemical research. It is also evaluated for cosmetic and personal care applications as a potential antioxidant candidate or fragrance precursor, and may serve as a flavor/fragrance component in aroma formulations. In addition, it is utilized as a research reagent in natural-product synthesis and SAR studies, and may find use as a chiral building block in specialty polymers or coatings, depending on formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.27
    methanol 23.12
    isopropanol 23.98
    water 0.15
    ethyl acetate 78.04
    n-propanol 21.02
    acetone 78.34
    n-butanol 22.71
    acetonitrile 74.93
    DMF 57.7
    toluene 20.6
    isobutanol 15.99
    1,4-dioxane 223.91
    methyl acetate 77.22
    THF 227.65
    2-butanone 68.78
    n-pentanol 19.76
    sec-butanol 12.91
    n-hexane 0.22
    ethylene glycol 30.65
    NMP 28.76
    cyclohexane 1.4
    DMSO 294.15
    n-butyl acetate 35.19
    n-octanol 10.47
    chloroform 123.62
    n-propyl acetate 46.5
    acetic acid 70.09
    dichloromethane 108.0
    cyclohexanone 77.4
    propylene glycol 22.85
    isopropyl acetate 46.57
    DMAc 128.53
    2-ethoxyethanol 103.9
    isopentanol 23.57
    n-heptane 1.03
    ethyl formate 51.44
    1,2-dichloroethane 76.42
    n-hexanol 16.93
    2-methoxyethanol 155.9
    isobutyl acetate 33.14
    tetrachloromethane 8.6
    n-pentyl acetate 22.11
    transcutol 306.84
    n-heptanol 10.88
    ethylbenzene 8.33
    MIBK 36.96
    2-propoxyethanol 95.3
    tert-butanol 34.89
    MTBE 17.58
    2-butoxyethanol 44.8
    propionic acid 35.34
    o-xylene 11.49
    formic acid 37.17
    diethyl ether 28.28
    m-xylene 12.84
    p-xylene 12.5
    chlorobenzene 29.37
    dimethyl carbonate 53.86
    n-octane 0.6
    formamide 78.2
    cyclopentanone 86.53
    2-pentanone 51.01
    anisole 39.03
    cyclopentyl methyl ether 44.09
    gamma-butyrolactone 105.78
    1-methoxy-2-propanol 102.36
    pyridine 87.64
    3-pentanone 42.37
    furfural 116.81
    n-dodecane 1.07
    diethylene glycol 131.74
    diisopropyl ether 8.62
    tert-amyl alcohol 15.82
    acetylacetone 98.31
    n-hexadecane 1.3
    acetophenone 41.51
    methyl propionate 57.97
    isopentyl acetate 36.09
    trichloroethylene 149.87
    n-nonanol 12.43
    cyclohexanol 24.89
    benzyl alcohol 43.04
    2-ethylhexanol 13.75
    isooctanol 10.64
    dipropyl ether 19.33
    1,2-dichlorobenzene 27.07
    ethyl lactate 34.52
    propylene carbonate 56.41
    n-methylformamide 53.0
    2-pentanol 13.33
    n-pentane 0.28
    1-propoxy-2-propanol 56.34
    1-methoxy-2-propyl acetate 72.36
    2-(2-methoxypropoxy) propanol 63.15
    mesitylene 8.03
    ε-caprolactone 65.3
    p-cymene 9.14
    epichlorohydrin 176.28
    1,1,1-trichloroethane 47.61
    2-aminoethanol 30.43
    morpholine-4-carbaldehyde 117.29
    sulfolane 99.88
    2,2,4-trimethylpentane 0.49
    2-methyltetrahydrofuran 61.39
    n-hexyl acetate 27.53
    isooctane 0.53
    2-(2-butoxyethoxy)ethanol 85.95
    sec-butyl acetate 31.48
    tert-butyl acetate 42.01
    decalin 1.23
    glycerin 71.07
    diglyme 173.74
    acrylic acid 43.08
    isopropyl myristate 17.79
    n-butyric acid 54.61
    acetyl acetate 67.82
    di(2-ethylhexyl) phthalate 19.94
    ethyl propionate 40.15
    nitromethane 168.85
    1,2-diethoxyethane 75.08
    benzonitrile 50.74
    trioctyl phosphate 13.36
    1-bromopropane 18.5
    gamma-valerolactone 139.04
    n-decanol 10.53
    triethyl phosphate 27.84
    4-methyl-2-pentanol 11.44
    propionitrile 56.36
    vinylene carbonate 64.39
    1,1,2-trichlorotrifluoroethane 127.46
    DMS 46.99
    cumene 6.68
    2-octanol 6.79
    2-hexanone 38.37
    octyl acetate 20.04
    limonene 10.48
    1,2-dimethoxyethane 155.88
    ethyl orthosilicate 24.87
    tributyl phosphate 18.4
    diacetone alcohol 57.96
    N,N-dimethylaniline 21.44
    acrylonitrile 85.26
    aniline 41.44
    1,3-propanediol 70.2
    bromobenzene 28.87
    dibromomethane 49.55
    1,1,2,2-tetrachloroethane 109.85
    2-methyl-cyclohexyl acetate 32.54
    tetrabutyl urea 24.6
    diisobutyl methanol 11.32
    2-phenylethanol 37.62
    styrene 11.26
    dioctyl adipate 29.97
    dimethyl sulfate 74.84
    ethyl butyrate 34.62
    methyl lactate 53.51
    butyl lactate 25.09
    diethyl carbonate 34.45
    propanediol butyl ether 35.97
    triethyl orthoformate 34.11
    p-tert-butyltoluene 8.13
    methyl 4-tert-butylbenzoate 35.73
    morpholine 163.26
    tert-butylamine 10.44
    n-dodecanol 9.09
    dimethoxymethane 136.76
    ethylene carbonate 64.62
    cyrene 52.87
    2-ethoxyethyl acetate 55.75
    2-ethylhexyl acetate 27.15
    1,2,4-trichlorobenzene 36.7
    4-methylpyridine 59.07
    dibutyl ether 17.64
    2,6-dimethyl-4-heptanol 11.32
    DEF 45.73
    dimethyl isosorbide 90.26
    tetrachloroethylene 58.68
    eugenol 39.6
    triacetin 50.82
    span 80 33.58
    1,4-butanediol 29.12
    1,1-dichloroethane 49.06
    2-methyl-1-pentanol 17.89
    methyl formate 56.54
    2-methyl-1-butanol 15.04
    n-decane 1.43
    butyronitrile 40.81
    3,7-dimethyl-1-octanol 14.34
    1-chlorooctane 6.65
    1-chlorotetradecane 4.18
    n-nonane 1.05
    undecane 1.21
    tert-butylcyclohexane 0.93
    cyclooctane 0.71
    cyclopentanol 26.19
    tetrahydropyran 79.63
    tert-amyl methyl ether 13.16
    2,5,8-trioxanonane 137.01
    1-hexene 1.65
    2-isopropoxyethanol 63.59
    2,2,2-trifluoroethanol 45.13
    methyl butyrate 44.74

    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