Glycitein

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  • Identifiers

    CAS number
    40957-83-3

    Molecular formula
    C16H12O5

    SMILES
    COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 70.87%
    Sweet 50.57%
    Vanilla 48.04%
    Spicy 41.0%
    Smoky 40.22%
    Burnt 40.02%
    Medicinal 38.08%
    Balsamic 33.92%
    Powdery 29.89%
    Creamy 28.64%

     

    Flavor
    Bitter 94.12%
    Parsley 19.76%
    Very strong 19.75%
    Lovage 19.66%
    Eugenol 19.65%
    Sweet-like 19.42%
    Curry 19.38%
    Cedarleaf 19.37%
    Indole 19.23%
    Nitrile 18.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.07 (weak base)

    Molecular weight
    284.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    569°C

    Flash point

    • 219.59 ˚C est.

  • Synonyms

    • Glycitein
    • 40957-83-3
    • 7,4'-Dihydroxy-6-methoxyisoflavone
    • 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
    • 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
    • 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
    • 92M5F28TVF
    • DTXSID40193960
    • CHEBI:34778
    • RefChem:143895
    • DTXCID80116451
    • 6-methoxy-7,4'-dihydroxyisoflavone
    • 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
    • 4',7-Dihydroxy-6-methoxyisoflavone
    • MFCD00016679
    • CHEMBL513024
    • UNII-92M5F28TVF
    • Gycitein
    • 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one; 7,4'-Dihydroxy-6-methoxyisoflavone; Glycetein; Glycitein; Glycitin aglycon
    • Glycitein (Standard)
    • GLYCITEIN [USP-RS]
    • SCHEMBL19720
    • BIDD:ER0470
    • Glycitein, analytical standard
    • orb1300254
    • Glycitein, >=97% (HPLC)
    • SCHEMBL29497281
    • HY-N0016R
    • HMS3886N16
    • HY-N0016
    • MSK40160
    • AC-998
    • BDBM50241530
    • LMPK12050104
    • s9107
    • SBB065744
    • AKOS015892762
    • CCG-267294
    • EBC-615358
    • FG09960
    • AS-71538
    • DB-049688
    • NS00014840
    • ST50331727
    • 957G833
    • Q3109347
    • BRD-K78303961-001-02-3
    • 4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one
    • 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one
    • GLYCITEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]
    • Glycitein, United States Pharmacopeia (USP) Reference Standard
    • 40957-83-3

  • Applications

    Glycitein (CAS 40957-83-3) is a natural isoflavone used in pharmaceutical and nutraceutical research as a phytoestrogen model compound and as an intermediate for isoflavone derivatives; it is also employed in analytical chemistry as a reference standard for LC methods quantifying soy isoflavones; potential applications in cosmetics include antioxidant and skin-conditioning roles; and it is used as a chemical building block in the synthesis of related flavonoid compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.42
    methanol 0.34
    isopropanol 0.79
    water 0.0
    ethyl acetate 0.96
    n-propanol 1.06
    acetone 1.21
    n-butanol 0.93
    acetonitrile 0.57
    DMF 6.05
    toluene 0.2
    isobutanol 0.74
    1,4-dioxane 5.78
    methyl acetate 1.71
    THF 25.52
    2-butanone 3.45
    n-pentanol 0.65
    sec-butanol 1.47
    n-hexane 0.01
    ethylene glycol 0.86
    NMP 3.8
    cyclohexane 0.01
    DMSO 27.09
    n-butyl acetate 0.9
    n-octanol 0.3
    chloroform 0.11
    n-propyl acetate 0.94
    acetic acid 1.82
    dichloromethane 0.21
    cyclohexanone 3.02
    propylene glycol 1.12
    isopropyl acetate 1.07
    DMAc 18.49
    2-ethoxyethanol 5.99
    isopentanol 1.24
    n-heptane 0.02
    ethyl formate 0.44
    1,2-dichloroethane 0.45
    n-hexanol 0.48
    2-methoxyethanol 11.99
    isobutyl acetate 0.66
    tetrachloromethane 0.02
    n-pentyl acetate 0.8
    transcutol 28.82
    n-heptanol 0.48
    ethylbenzene 0.17
    MIBK 1.38
    2-propoxyethanol 6.43
    tert-butanol 2.12
    MTBE 1.51
    2-butoxyethanol 3.35
    propionic acid 1.22
    o-xylene 0.25
    formic acid 1.17
    diethyl ether 0.79
    m-xylene 0.17
    p-xylene 0.26
    chlorobenzene 0.15
    dimethyl carbonate 1.48
    n-octane 0.01
    formamide 3.41
    cyclopentanone 5.09
    2-pentanone 1.37
    anisole 1.43
    cyclopentyl methyl ether 2.31
    gamma-butyrolactone 5.54
    1-methoxy-2-propanol 8.74
    pyridine 3.24
    3-pentanone 1.38
    furfural 4.68
    n-dodecane 0.02
    diethylene glycol 7.23
    diisopropyl ether 0.27
    tert-amyl alcohol 2.39
    acetylacetone 2.87
    n-hexadecane 0.02
    acetophenone 1.67
    methyl propionate 1.6
    isopentyl acetate 1.48
    trichloroethylene 1.0
    n-nonanol 0.46
    cyclohexanol 1.15
    benzyl alcohol 1.37
    2-ethylhexanol 0.61
    isooctanol 0.59
    dipropyl ether 1.22
    1,2-dichlorobenzene 0.25
    ethyl lactate 1.34
    propylene carbonate 1.26
    n-methylformamide 1.67
    2-pentanol 0.8
    n-pentane 0.0
    1-propoxy-2-propanol 4.29
    1-methoxy-2-propyl acetate 3.95
    2-(2-methoxypropoxy) propanol 6.74
    mesitylene 0.13
    ε-caprolactone 3.04
    p-cymene 0.3
    epichlorohydrin 11.28
    1,1,1-trichloroethane 0.16
    2-aminoethanol 1.56
    morpholine-4-carbaldehyde 10.99
    sulfolane 12.25
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.59
    n-hexyl acetate 0.99
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.73
    sec-butyl acetate 1.01
    tert-butyl acetate 2.52
    decalin 0.02
    glycerin 5.19
    diglyme 18.42
    acrylic acid 1.41
    isopropyl myristate 0.77
    n-butyric acid 1.25
    acetyl acetate 0.74
    di(2-ethylhexyl) phthalate 1.06
    ethyl propionate 1.25
    nitromethane 5.28
    1,2-diethoxyethane 5.01
    benzonitrile 0.72
    trioctyl phosphate 0.6
    1-bromopropane 0.17
    gamma-valerolactone 12.12
    n-decanol 0.39
    triethyl phosphate 1.53
    4-methyl-2-pentanol 0.65
    propionitrile 0.85
    vinylene carbonate 1.11
    1,1,2-trichlorotrifluoroethane 6.86
    DMS 2.09
    cumene 0.17
    2-octanol 0.31
    2-hexanone 1.39
    octyl acetate 0.82
    limonene 0.38
    1,2-dimethoxyethane 12.84
    ethyl orthosilicate 1.49
    tributyl phosphate 0.85
    diacetone alcohol 5.97
    N,N-dimethylaniline 1.19
    acrylonitrile 1.46
    aniline 1.03
    1,3-propanediol 3.4
    bromobenzene 0.11
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 1.07
    2-methyl-cyclohexyl acetate 1.59
    tetrabutyl urea 1.55
    diisobutyl methanol 0.74
    2-phenylethanol 1.31
    styrene 0.16
    dioctyl adipate 1.65
    dimethyl sulfate 4.35
    ethyl butyrate 1.29
    methyl lactate 2.47
    butyl lactate 1.35
    diethyl carbonate 1.12
    propanediol butyl ether 2.29
    triethyl orthoformate 1.99
    p-tert-butyltoluene 0.31
    methyl 4-tert-butylbenzoate 2.84
    morpholine 10.15
    tert-butylamine 0.59
    n-dodecanol 0.33
    dimethoxymethane 7.04
    ethylene carbonate 0.82
    cyrene 4.85
    2-ethoxyethyl acetate 2.7
    2-ethylhexyl acetate 1.02
    1,2,4-trichlorobenzene 0.53
    4-methylpyridine 1.42
    dibutyl ether 1.05
    2,6-dimethyl-4-heptanol 0.74
    DEF 2.78
    dimethyl isosorbide 10.89
    tetrachloroethylene 0.5
    eugenol 3.34
    triacetin 2.84
    span 80 3.05
    1,4-butanediol 0.78
    1,1-dichloroethane 0.13
    2-methyl-1-pentanol 1.07
    methyl formate 1.09
    2-methyl-1-butanol 1.27
    n-decane 0.03
    butyronitrile 0.53
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.15
    1-chlorotetradecane 0.1
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 1.27
    tetrahydropyran 2.82
    tert-amyl methyl ether 1.8
    2,5,8-trioxanonane 14.39
    1-hexene 0.05
    2-isopropoxyethanol 3.78
    2,2,2-trifluoroethanol 0.76
    methyl butyrate 1.3

    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