Equol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    531-95-3

    Molecular formula
    C15H14O3

    SMILES
    C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 74.36%
    Sweet 49.62%
    Medicinal 42.71%
    Spicy 41.19%
    Smoky 36.37%
    Animal 36.29%
    Vanilla 29.84%
    Leathery 26.4%
    Balsamic 26.38%
    Burnt 26.1%

     

    Flavor
    Bitter 70.26%
    Sweet 29.35%
    Phenolic 29.21%
    Fruity 25.57%
    Animal 24.29%
    Very strong 22.51%
    Indole 22.22%
    Medicinal 21.74%
    Flat 21.55%
    Naphthalic 21.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    10.81 (weak base)

    Molecular weight
    242.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    465°C

    Melting point expt.

    • 189.5 °C

    Flash point

    • 209.45 ˚C est.

  • Synonyms

    • 531-95-3
    • Equol
    • (S)-Equol
    • (-)-(S)-Equol
    • (-)-Equol
    • S-Equol
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-
    • 4',7-Dihydroxyisoflavan
    • 4',7-Isoflavandiol
    • (S)-(-)-4',7-Isoflavandiol
    • (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
    • 2T6D2HPX7Q
    • (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
    • DTXSID0022309
    • (3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
    • 3' Hydroxy Equol
    • 6' Hydroxy Equol
    • 4' O Methyl Equol
    • Equol, 4'-O-Methyl
    • RefChem:591031
    • 4' methoxy 7 isoflavanol
    • DTXCID402309
    • 208-522-2
    • (S)-3-(4-Hydroxyphenyl)chroman-7-ol
    • (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
    • MFCD00200962
    • (3S)-3-(4-hydroxyphenyl)chroman-7-ol
    • CHEMBL198877
    • CCRIS 9222
    • 7,4'-Isoflavandiol
    • (3S)-Equol
    • EINECS 208-522-2
    • Equol, (-)-
    • UNII-2T6D2HPX7Q
    • AUS-131
    • 3-(4-Hydroxy-phenyl)-chroman-7-ol
    • (S)-3-(4-Hydroxy-phenyl)-chroman-7-ol
    • EQUOL (S)-FORM
    • EQUOL [MI]
    • SE 5OH
    • SCHEMBL43647
    • BIDD:ER0148
    • EQUOL, (S)-
    • orb1300722
    • SCHEMBL29467332
    • CHEBI:34741
    • AUS 131
    • 3,4-Dihydro-3-(4-hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol
    • GLXC-06667
    • S-Equol, >=97% (HPLC)
    • EX-A1354
    • MSK40179
    • BDBM50410528
    • s2450
    • AKOS016842347
    • CCG-266891
    • CS-7937
    • DB11674
    • EBC-605353
    • FE22777
    • (3s)-3-(4-hydroxyphenyl)-7-chromanol
    • NCGC00386208-01
    • AC-34078
    • AS-71147
    • HY-100583
    • NS00080417
    • SW219593-1
    • F17393
    • 531D953
    • F079401
    • Q5384747
    • BRD-K54847683-001-03-2
    • BRD-K54847683-001-04-0
    • 531-95-3

  • Applications

    Equol (CAS 531-95-3) is an isoflavone studied as a phytoestrogen with practical applications across multiple industries: as an ingredient in dietary supplements; in cosmetics and personal care as a candidate active for skin-care formulations; in pharmaceutical research as a synthetic intermediate or tool compound in chemical synthesis; as an analytical reference standard for isoflavone determination methods; and as a research reagent to probe estrogen receptor interactions in laboratory settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 100.45
    methanol 243.5
    isopropanol 219.88
    water 0.18
    ethyl acetate 176.3
    n-propanol 161.37
    acetone 85.7
    n-butanol 150.57
    acetonitrile 189.49
    DMF 34.87
    toluene 21.36
    isobutanol 92.43
    1,4-dioxane 559.3
    methyl acetate 150.71
    THF 634.65
    2-butanone 155.28
    n-pentanol 123.14
    sec-butanol 97.66
    n-hexane 0.24
    ethylene glycol 53.46
    NMP 5.9
    cyclohexane 0.76
    DMSO 409.52
    n-butyl acetate 42.42
    n-octanol 16.67
    chloroform 44.39
    n-propyl acetate 62.8
    acetic acid 84.83
    dichloromethane 27.34
    cyclohexanone 64.32
    propylene glycol 113.65
    isopropyl acetate 85.95
    DMAc 83.61
    2-ethoxyethanol 358.14
    isopentanol 106.05
    n-heptane 1.84
    ethyl formate 60.97
    1,2-dichloroethane 40.83
    n-hexanol 54.08
    2-methoxyethanol 498.69
    isobutyl acetate 37.23
    tetrachloromethane 3.96
    n-pentyl acetate 23.77
    transcutol 691.11
    n-heptanol 20.59
    ethylbenzene 9.15
    MIBK 70.54
    2-propoxyethanol 225.49
    tert-butanol 222.74
    MTBE 92.33
    2-butoxyethanol 73.27
    propionic acid 69.36
    o-xylene 11.74
    formic acid 42.87
    diethyl ether 107.26
    m-xylene 15.6
    p-xylene 9.73
    chlorobenzene 15.76
    dimethyl carbonate 46.15
    n-octane 0.95
    formamide 132.53
    cyclopentanone 67.23
    2-pentanone 112.44
    anisole 58.76
    cyclopentyl methyl ether 78.83
    gamma-butyrolactone 82.31
    1-methoxy-2-propanol 366.7
    pyridine 86.93
    3-pentanone 65.95
    furfural 78.15
    n-dodecane 1.37
    diethylene glycol 223.08
    diisopropyl ether 21.15
    tert-amyl alcohol 98.98
    acetylacetone 130.94
    n-hexadecane 1.58
    acetophenone 37.09
    methyl propionate 99.8
    isopentyl acetate 42.26
    trichloroethylene 72.73
    n-nonanol 18.86
    cyclohexanol 55.47
    benzyl alcohol 57.23
    2-ethylhexanol 24.34
    isooctanol 18.65
    dipropyl ether 41.61
    1,2-dichlorobenzene 13.58
    ethyl lactate 43.42
    propylene carbonate 38.22
    n-methylformamide 69.31
    2-pentanol 83.44
    n-pentane 0.39
    1-propoxy-2-propanol 131.6
    1-methoxy-2-propyl acetate 94.12
    2-(2-methoxypropoxy) propanol 87.51
    mesitylene 9.38
    ε-caprolactone 56.3
    p-cymene 9.01
    epichlorohydrin 236.04
    1,1,1-trichloroethane 27.46
    2-aminoethanol 119.7
    morpholine-4-carbaldehyde 92.49
    sulfolane 65.34
    2,2,4-trimethylpentane 0.96
    2-methyltetrahydrofuran 130.84
    n-hexyl acetate 32.36
    isooctane 1.21
    2-(2-butoxyethoxy)ethanol 149.36
    sec-butyl acetate 41.62
    tert-butyl acetate 87.5
    decalin 1.05
    glycerin 155.74
    diglyme 302.54
    acrylic acid 47.31
    isopropyl myristate 19.47
    n-butyric acid 116.74
    acetyl acetate 70.38
    di(2-ethylhexyl) phthalate 17.67
    ethyl propionate 55.02
    nitromethane 203.2
    1,2-diethoxyethane 171.93
    benzonitrile 40.05
    trioctyl phosphate 12.61
    1-bromopropane 13.29
    gamma-valerolactone 139.19
    n-decanol 16.37
    triethyl phosphate 21.25
    4-methyl-2-pentanol 44.46
    propionitrile 135.82
    vinylene carbonate 40.72
    1,1,2-trichlorotrifluoroethane 113.45
    DMS 39.55
    cumene 6.86
    2-octanol 12.57
    2-hexanone 63.66
    octyl acetate 21.69
    limonene 10.9
    1,2-dimethoxyethane 400.01
    ethyl orthosilicate 22.46
    tributyl phosphate 17.3
    diacetone alcohol 132.99
    N,N-dimethylaniline 24.05
    acrylonitrile 137.66
    aniline 46.82
    1,3-propanediol 248.92
    bromobenzene 12.97
    dibromomethane 11.93
    1,1,2,2-tetrachloroethane 69.07
    2-methyl-cyclohexyl acetate 27.44
    tetrabutyl urea 22.29
    diisobutyl methanol 21.92
    2-phenylethanol 47.37
    styrene 10.94
    dioctyl adipate 27.73
    dimethyl sulfate 46.82
    ethyl butyrate 38.28
    methyl lactate 70.12
    butyl lactate 26.86
    diethyl carbonate 29.41
    propanediol butyl ether 66.37
    triethyl orthoformate 34.45
    p-tert-butyltoluene 9.79
    methyl 4-tert-butylbenzoate 37.47
    morpholine 482.56
    tert-butylamine 58.01
    n-dodecanol 13.88
    dimethoxymethane 258.99
    ethylene carbonate 41.66
    cyrene 49.98
    2-ethoxyethyl acetate 68.06
    2-ethylhexyl acetate 27.12
    1,2,4-trichlorobenzene 19.66
    4-methylpyridine 50.67
    dibutyl ether 33.99
    2,6-dimethyl-4-heptanol 21.92
    DEF 49.02
    dimethyl isosorbide 116.88
    tetrachloroethylene 32.35
    eugenol 41.8
    triacetin 51.01
    span 80 45.0
    1,4-butanediol 98.53
    1,1-dichloroethane 34.28
    2-methyl-1-pentanol 62.56
    methyl formate 57.68
    2-methyl-1-butanol 74.82
    n-decane 1.93
    butyronitrile 97.57
    3,7-dimethyl-1-octanol 24.04
    1-chlorooctane 8.4
    1-chlorotetradecane 4.56
    n-nonane 1.51
    undecane 1.61
    tert-butylcyclohexane 1.2
    cyclooctane 0.63
    cyclopentanol 55.83
    tetrahydropyran 224.01
    tert-amyl methyl ether 48.7
    2,5,8-trioxanonane 206.58
    1-hexene 2.25
    2-isopropoxyethanol 190.1
    2,2,2-trifluoroethanol 27.58
    methyl butyrate 59.7

    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