Phaseollidin

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  • Identifiers

    CAS number
    37831-70-2

    Molecular formula
    C20H20O4

    SMILES
    CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 51.54%
    Phenolic 50.84%
    Sweet 36.75%
    Smoky 29.54%
    Balsamic 24.89%
    Medicinal 23.93%
    Animal 22.67%
    Woody 22.02%
    Vanilla 21.81%
    Burnt 20.83%

     

    Flavor
    Bitter 91.0%
    Cedarleaf 20.17%
    Parsley 19.49%
    Lovage 19.48%
    Bland 18.18%
    Sweet-like 18.0%
    Ripe apricot 17.9%
    Eugenol 17.79%
    Very strong 17.67%
    Red fruit 17.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    9.2 (weak base)

    Molecular weight
    324.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    819°C

    Flash point

    • 232.43 ˚C est.

  • Synonyms

    • Phaseollidin
    • 37831-70-2
    • (-)-Phaseollidin
    • CHEBI:17556
    • DTXSID50191270
    • (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
    • (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol
    • RefChem:928979
    • GlyTouCan:G02441UD
    • DTXCID60113761
    • G02441UD
    • (6aR,11aR)-6a,11a-Dihydro-10-(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol
    • CHEMBL508534
    • 6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-
    • Phaseolidin
    • orb1705163
    • SCHEMBL1545850
    • SCHEMBL29349654
    • (6aR,11aR)-6a,11a-Dihydro-10-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol; Phaseolidin
    • HY-N3089
    • BDBM50311583
    • LMPK12070011
    • AKOS032948450
    • FP65317
    • FS-9847
    • DA-56780
    • CS-0023197
    • C05230
    • Q27102457
    • (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol
    • (6aR,11aR)-10-(3-Methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diol
    • (6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
    • 6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR-cis)-
    • 37831-70-2

  • Applications

    Phaseollidin (CAS 37831-70-2) is a plant-derived natural product primarily used as a chemical intermediate and research tool. In industry and academia it is commonly employed as an organic synthesis building block for the preparation of more complex polyphenolic structures. It also serves as an analytical reference compound for method development and structural elucidation in natural products research. The compound is occasionally evaluated in early-stage pharmaceutical discovery as a lead-like scaffold and in chemical biology studies to explore plant–microbe and plant–insect interactions. Applications are subject to local regulations and formulation limits, and practical use depends on availability and purity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.69
    methanol 16.49
    isopropanol 14.01
    water 0.08
    ethyl acetate 52.22
    n-propanol 13.09
    acetone 77.99
    n-butanol 16.91
    acetonitrile 28.94
    DMF 66.22
    toluene 14.92
    isobutanol 12.08
    1,4-dioxane 124.79
    methyl acetate 49.34
    THF 196.23
    2-butanone 60.46
    n-pentanol 14.29
    sec-butanol 8.54
    n-hexane 0.24
    ethylene glycol 8.43
    NMP 38.59
    cyclohexane 0.94
    DMSO 127.81
    n-butyl acetate 38.61
    n-octanol 13.54
    chloroform 137.49
    n-propyl acetate 35.54
    acetic acid 59.3
    dichloromethane 81.53
    cyclohexanone 84.6
    propylene glycol 11.7
    isopropyl acetate 45.05
    DMAc 144.53
    2-ethoxyethanol 58.14
    isopentanol 22.98
    n-heptane 0.73
    ethyl formate 29.79
    1,2-dichloroethane 54.34
    n-hexanol 18.12
    2-methoxyethanol 94.42
    isobutyl acetate 34.58
    tetrachloromethane 6.98
    n-pentyl acetate 32.89
    transcutol 338.01
    n-heptanol 15.92
    ethylbenzene 6.76
    MIBK 44.74
    2-propoxyethanol 93.03
    tert-butanol 25.98
    MTBE 20.19
    2-butoxyethanol 55.86
    propionic acid 26.64
    o-xylene 9.06
    formic acid 19.73
    diethyl ether 20.28
    m-xylene 11.62
    p-xylene 11.82
    chlorobenzene 25.47
    dimethyl carbonate 49.81
    n-octane 0.54
    formamide 38.27
    cyclopentanone 91.76
    2-pentanone 49.13
    anisole 31.16
    cyclopentyl methyl ether 41.05
    gamma-butyrolactone 90.64
    1-methoxy-2-propanol 81.58
    pyridine 62.03
    3-pentanone 39.98
    furfural 90.28
    n-dodecane 1.06
    diethylene glycol 88.24
    diisopropyl ether 8.33
    tert-amyl alcohol 12.64
    acetylacetone 94.67
    n-hexadecane 1.28
    acetophenone 39.48
    methyl propionate 46.07
    isopentyl acetate 44.35
    trichloroethylene 143.63
    n-nonanol 16.44
    cyclohexanol 17.63
    benzyl alcohol 31.53
    2-ethylhexanol 14.71
    isooctanol 16.57
    dipropyl ether 17.92
    1,2-dichlorobenzene 28.05
    ethyl lactate 30.89
    propylene carbonate 55.32
    n-methylformamide 29.41
    2-pentanol 10.27
    n-pentane 0.29
    1-propoxy-2-propanol 57.05
    1-methoxy-2-propyl acetate 80.6
    2-(2-methoxypropoxy) propanol 72.33
    mesitylene 7.51
    ε-caprolactone 65.0
    p-cymene 8.85
    epichlorohydrin 137.09
    1,1,1-trichloroethane 43.99
    2-aminoethanol 12.89
    morpholine-4-carbaldehyde 115.29
    sulfolane 103.78
    2,2,4-trimethylpentane 0.56
    2-methyltetrahydrofuran 47.18
    n-hexyl acetate 39.8
    isooctane 0.64
    2-(2-butoxyethoxy)ethanol 98.69
    sec-butyl acetate 30.13
    tert-butyl acetate 51.91
    decalin 1.03
    glycerin 37.13
    diglyme 192.88
    acrylic acid 30.95
    isopropyl myristate 22.93
    n-butyric acid 47.5
    acetyl acetate 59.44
    di(2-ethylhexyl) phthalate 26.68
    ethyl propionate 33.86
    nitromethane 131.13
    1,2-diethoxyethane 78.57
    benzonitrile 34.94
    trioctyl phosphate 19.41
    1-bromopropane 14.22
    gamma-valerolactone 155.08
    n-decanol 13.03
    triethyl phosphate 26.42
    4-methyl-2-pentanol 13.41
    propionitrile 28.61
    vinylene carbonate 59.6
    1,1,2-trichlorotrifluoroethane 119.9
    DMS 54.67
    cumene 6.09
    2-octanol 9.96
    2-hexanone 35.72
    octyl acetate 27.02
    limonene 9.95
    1,2-dimethoxyethane 120.17
    ethyl orthosilicate 24.65
    tributyl phosphate 23.24
    diacetone alcohol 68.33
    N,N-dimethylaniline 20.01
    acrylonitrile 42.03
    aniline 27.31
    1,3-propanediol 38.81
    bromobenzene 25.7
    dibromomethane 37.58
    1,1,2,2-tetrachloroethane 108.77
    2-methyl-cyclohexyl acetate 35.87
    tetrabutyl urea 29.54
    diisobutyl methanol 12.77
    2-phenylethanol 36.93
    styrene 8.24
    dioctyl adipate 36.01
    dimethyl sulfate 71.19
    ethyl butyrate 32.73
    methyl lactate 46.16
    butyl lactate 34.49
    diethyl carbonate 29.2
    propanediol butyl ether 46.2
    triethyl orthoformate 34.16
    p-tert-butyltoluene 8.86
    methyl 4-tert-butylbenzoate 44.63
    morpholine 100.95
    tert-butylamine 9.13
    n-dodecanol 10.34
    dimethoxymethane 110.11
    ethylene carbonate 54.45
    cyrene 60.6
    2-ethoxyethyl acetate 68.73
    2-ethylhexyl acetate 33.32
    1,2,4-trichlorobenzene 38.94
    4-methylpyridine 46.06
    dibutyl ether 19.81
    2,6-dimethyl-4-heptanol 12.77
    DEF 43.66
    dimethyl isosorbide 107.05
    tetrachloroethylene 56.93
    eugenol 47.8
    triacetin 66.52
    span 80 45.71
    1,4-butanediol 12.89
    1,1-dichloroethane 44.82
    2-methyl-1-pentanol 16.75
    methyl formate 32.99
    2-methyl-1-butanol 13.72
    n-decane 1.52
    butyronitrile 24.24
    3,7-dimethyl-1-octanol 17.63
    1-chlorooctane 7.33
    1-chlorotetradecane 4.11
    n-nonane 1.04
    undecane 1.25
    tert-butylcyclohexane 0.94
    cyclooctane 0.49
    cyclopentanol 17.84
    tetrahydropyran 55.45
    tert-amyl methyl ether 14.0
    2,5,8-trioxanonane 147.18
    1-hexene 1.52
    2-isopropoxyethanol 47.7
    2,2,2-trifluoroethanol 26.65
    methyl butyrate 39.59

    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