Glyceollin Iii

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  • Identifiers

    CAS number
    61080-23-7

    Molecular formula
    C20H18O5

    SMILES
    CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 48.37%
    Spicy 36.55%
    Phenolic 35.29%
    Vanilla 32.28%
    Odorless 30.83%
    Powdery 22.89%
    Creamy 22.4%
    Balsamic 20.33%
    Smoky 18.99%
    Bitter 18.42%

     

    Flavor
    Bitter 94.61%
    Bland 19.84%
    Cedarleaf 19.8%
    Sweet-like 19.51%
    Parsley 19.09%
    Lovage 18.89%
    Ripe apricot 17.88%
    Red fruit 17.6%
    Cereal 17.37%
    Eugenol 17.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.5 (weak base)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    749°C

    Flash point

    • 237.94 ˚C est.

  • Synonyms

    • Glyceollin III
    • 61080-23-7
    • 629FG6XLLL
    • CHEBI:52086
    • (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol
    • (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol
    • (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo(11.7.0.02,10.04,8.014,19)icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol
    • (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-(1)benzofuro(3,2-c)furo(3,2-g)chromene-6a,9(11aH)-diol
    • RefChem:143769
    • GlyTouCan:G80352XE
    • G80352XE
    • 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol
    • 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-
    • UNII-629FG6XLLL
    • 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol, 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-
    • SCHEMBL367178
    • CHEMBL2229450
    • SCHEMBL29928871
    • DTXSID20976571
    • Q5572524
    • (2S,6aS,11aS)-2-(Prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol
    • (2S,6aS,11aS)-2-Isopropenyl-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol
    • 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S,6AS,11AS)-
    • 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S-(2.ALPHA.,6A.BETA.,11A.BETA.))-
    • 61080-23-7

  • Applications

    Glyceollin Iii is a soybean-derived phytoalexin with potential applications across agriculture, food science, cosmetics, and pharmaceutical research. In agriculture, it is viewed as a plant defense elicitor with potential use in biologically-based crop protection strategies. In food science, it is evaluated as a natural antioxidant with potential to help stabilize quality in certain food systems. In cosmetics and personal care, glyceollin Iii is studied as a bioactive compound with antioxidant properties that could be incorporated into skin care formulations. In pharmaceutical research, it serves as a chemical probe to study estrogen receptor signaling and phytoalexin biosynthesis pathways.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.98
    methanol 18.43
    isopropanol 15.36
    water 0.07
    ethyl acetate 41.85
    n-propanol 12.14
    acetone 82.22
    n-butanol 17.96
    acetonitrile 37.2
    DMF 73.42
    toluene 6.73
    isobutanol 10.03
    1,4-dioxane 74.54
    methyl acetate 34.99
    THF 210.87
    2-butanone 51.99
    n-pentanol 10.6
    sec-butanol 7.56
    n-hexane 0.06
    ethylene glycol 11.5
    NMP 30.1
    cyclohexane 0.25
    DMSO 164.52
    n-butyl acetate 25.07
    n-octanol 9.98
    chloroform 60.45
    n-propyl acetate 26.81
    acetic acid 74.15
    dichloromethane 37.94
    cyclohexanone 60.46
    propylene glycol 10.3
    isopropyl acetate 42.16
    DMAc 114.34
    2-ethoxyethanol 67.31
    isopentanol 22.55
    n-heptane 0.28
    ethyl formate 34.48
    1,2-dichloroethane 23.36
    n-hexanol 10.65
    2-methoxyethanol 133.92
    isobutyl acetate 23.55
    tetrachloromethane 3.19
    n-pentyl acetate 24.36
    transcutol 241.81
    n-heptanol 11.09
    ethylbenzene 2.6
    MIBK 41.04
    2-propoxyethanol 77.46
    tert-butanol 24.37
    MTBE 11.37
    2-butoxyethanol 49.28
    propionic acid 21.85
    o-xylene 3.81
    formic acid 36.74
    diethyl ether 11.54
    m-xylene 5.07
    p-xylene 4.29
    chlorobenzene 11.72
    dimethyl carbonate 38.2
    n-octane 0.2
    formamide 57.38
    cyclopentanone 79.91
    2-pentanone 49.87
    anisole 19.46
    cyclopentyl methyl ether 23.49
    gamma-butyrolactone 77.29
    1-methoxy-2-propanol 99.31
    pyridine 41.63
    3-pentanone 25.14
    furfural 86.53
    n-dodecane 0.44
    diethylene glycol 88.82
    diisopropyl ether 4.47
    tert-amyl alcohol 10.59
    acetylacetone 101.86
    n-hexadecane 0.54
    acetophenone 26.63
    methyl propionate 31.49
    isopentyl acetate 30.23
    trichloroethylene 74.59
    n-nonanol 12.21
    cyclohexanol 12.73
    benzyl alcohol 23.98
    2-ethylhexanol 8.58
    isooctanol 11.2
    dipropyl ether 10.05
    1,2-dichlorobenzene 12.97
    ethyl lactate 29.76
    propylene carbonate 41.46
    n-methylformamide 40.73
    2-pentanol 9.17
    n-pentane 0.1
    1-propoxy-2-propanol 50.03
    1-methoxy-2-propyl acetate 62.39
    2-(2-methoxypropoxy) propanol 64.07
    mesitylene 3.06
    ε-caprolactone 48.09
    p-cymene 4.27
    epichlorohydrin 115.6
    1,1,1-trichloroethane 19.13
    2-aminoethanol 15.71
    morpholine-4-carbaldehyde 100.11
    sulfolane 87.8
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 30.77
    n-hexyl acetate 27.63
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 86.6
    sec-butyl acetate 21.21
    tert-butyl acetate 46.52
    decalin 0.32
    glycerin 44.91
    diglyme 165.69
    acrylic acid 29.73
    isopropyl myristate 16.47
    n-butyric acid 55.22
    acetyl acetate 50.64
    di(2-ethylhexyl) phthalate 19.16
    ethyl propionate 25.41
    nitromethane 156.25
    1,2-diethoxyethane 49.83
    benzonitrile 28.5
    trioctyl phosphate 14.3
    1-bromopropane 5.89
    gamma-valerolactone 156.43
    n-decanol 9.29
    triethyl phosphate 18.23
    4-methyl-2-pentanol 10.87
    propionitrile 29.83
    vinylene carbonate 49.17
    1,1,2-trichlorotrifluoroethane 100.36
    DMS 32.96
    cumene 2.49
    2-octanol 7.01
    2-hexanone 28.57
    octyl acetate 19.47
    limonene 4.78
    1,2-dimethoxyethane 127.26
    ethyl orthosilicate 16.55
    tributyl phosphate 17.71
    diacetone alcohol 70.09
    N,N-dimethylaniline 12.06
    acrylonitrile 50.61
    aniline 18.39
    1,3-propanediol 49.5
    bromobenzene 10.44
    dibromomethane 14.98
    1,1,2,2-tetrachloroethane 50.25
    2-methyl-cyclohexyl acetate 24.2
    tetrabutyl urea 24.56
    diisobutyl methanol 8.34
    2-phenylethanol 25.79
    styrene 3.35
    dioctyl adipate 27.36
    dimethyl sulfate 57.29
    ethyl butyrate 22.93
    methyl lactate 43.45
    butyl lactate 28.9
    diethyl carbonate 20.77
    propanediol butyl ether 41.0
    triethyl orthoformate 23.68
    p-tert-butyltoluene 4.28
    methyl 4-tert-butylbenzoate 34.89
    morpholine 73.1
    tert-butylamine 6.23
    n-dodecanol 7.18
    dimethoxymethane 116.75
    ethylene carbonate 45.45
    cyrene 51.05
    2-ethoxyethyl acetate 51.23
    2-ethylhexyl acetate 19.1
    1,2,4-trichlorobenzene 17.47
    4-methylpyridine 31.39
    dibutyl ether 12.46
    2,6-dimethyl-4-heptanol 8.34
    DEF 35.26
    dimethyl isosorbide 89.31
    tetrachloroethylene 26.1
    eugenol 40.25
    triacetin 49.55
    span 80 37.77
    1,4-butanediol 15.82
    1,1-dichloroethane 18.78
    2-methyl-1-pentanol 11.88
    methyl formate 43.61
    2-methyl-1-butanol 11.65
    n-decane 0.67
    butyronitrile 29.42
    3,7-dimethyl-1-octanol 13.45
    1-chlorooctane 3.79
    1-chlorotetradecane 2.02
    n-nonane 0.44
    undecane 0.53
    tert-butylcyclohexane 0.27
    cyclooctane 0.13
    cyclopentanol 12.21
    tetrahydropyran 32.7
    tert-amyl methyl ether 8.52
    2,5,8-trioxanonane 125.17
    1-hexene 0.52
    2-isopropoxyethanol 43.77
    2,2,2-trifluoroethanol 32.32
    methyl butyrate 32.93

    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