O-Desmethylangolensin

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  • Identifiers

    CAS number
    21255-69-6

    Molecular formula
    C15H14O4

    SMILES
    CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Phenolic 54.99%
    Sweet 40.09%
    Odorless 38.79%
    Spicy 32.11%
    Balsamic 31.66%
    Fruity 30.97%
    Bitter 29.36%
    Vanilla 28.98%
    Medicinal 28.08%
    Woody 25.91%

     

    Flavor
    Bitter 87.53%
    Odorless 35.42%
    Bland 23.97%
    Mild 23.63%
    Cedarleaf 20.98%
    Sweet-like 20.77%
    Nitrile 20.77%
    Lovage 20.14%
    Parsley 19.79%
    Broom 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    10.89 (weak base)

    Molecular weight
    258.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    437°C

    Flash point

    • 216.37 ˚C est.

  • Synonyms

    • O-Desmethylangolensin
    • 21255-69-6
    • 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
    • O-Demethylangolesin
    • 1-Propanone, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-
    • SCY1S10OK4
    • 2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone
    • DTXSID40873154
    • RefChem:167185
    • DTXCID90820658
    • Desmethylangolensin
    • o-demethylangolensin
    • O-Demethylangolensin; O-Demethylangolesin
    • UNII-SCY1S10OK4
    • SCHEMBL677731
    • orb2664837
    • SCHEMBL12255054
    • CHEBI:88902
    • O-Demethylangolesin, 97% (CP)
    • 1-(2,4-DIHYDROXYPHENYL)-2-(4-HYDROXYPHENYL)-1-PROPANONE
    • HY-N4075
    • EX-A10984
    • MFCD00238575
    • AKOS028114536
    • MS-23637
    • CS-0030650
    • NS00077044
    • C22559
    • G12536
    • 2',4'-dihydroxy-2-(p-hydroxyphenyl)-Propiophenone
    • Q27160940
    • 21255-69-6

  • Applications

    O-Desmethylangolensin (CAS 21255-69-6) is primarily used in analytical and biological research related to isoflavones: as an analytical standard for LC-MS/GC-MS methods to quantify O-desmethylangolensin and related metabolites in biological samples, and as a reference material for studying isoflavone metabolism; it serves as a reference compound in research on gut microbiota–mediated metabolism of daidzein and other phytoestrogens; it is employed in pharmacokinetic and bioavailability investigations of dietary isoflavones; and it supports scientific reporting on phytoestrogen metabolism and interactions, as well as method development for analyzing isoflavone metabolites in foods and dietary supplements. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 58.52
    methanol 111.24
    isopropanol 61.45
    water 0.06
    ethyl acetate 53.52
    n-propanol 64.02
    acetone 120.54
    n-butanol 43.99
    acetonitrile 31.78
    DMF 182.35
    toluene 2.24
    isobutanol 25.9
    1,4-dioxane 116.05
    methyl acetate 63.82
    THF 634.65
    2-butanone 112.69
    n-pentanol 26.94
    sec-butanol 44.38
    n-hexane 0.08
    ethylene glycol 27.06
    NMP 55.17
    cyclohexane 0.08
    DMSO 638.96
    n-butyl acetate 20.41
    n-octanol 8.16
    chloroform 1.36
    n-propyl acetate 22.92
    acetic acid 37.55
    dichloromethane 0.71
    cyclohexanone 65.68
    propylene glycol 68.75
    isopropyl acetate 35.79
    DMAc 240.13
    2-ethoxyethanol 110.68
    isopentanol 36.57
    n-heptane 0.14
    ethyl formate 18.64
    1,2-dichloroethane 2.7
    n-hexanol 22.49
    2-methoxyethanol 275.23
    isobutyl acetate 11.15
    tetrachloromethane 0.49
    n-pentyl acetate 10.75
    transcutol 221.38
    n-heptanol 11.72
    ethylbenzene 2.18
    MIBK 42.01
    2-propoxyethanol 108.84
    tert-butanol 122.58
    MTBE 38.48
    2-butoxyethanol 40.22
    propionic acid 34.14
    o-xylene 2.56
    formic acid 29.39
    diethyl ether 21.32
    m-xylene 2.69
    p-xylene 2.45
    chlorobenzene 1.96
    dimethyl carbonate 32.43
    n-octane 0.09
    formamide 125.25
    cyclopentanone 154.04
    2-pentanone 73.15
    anisole 21.53
    cyclopentyl methyl ether 46.36
    gamma-butyrolactone 130.63
    1-methoxy-2-propanol 210.71
    pyridine 19.24
    3-pentanone 35.02
    furfural 56.09
    n-dodecane 0.22
    diethylene glycol 109.34
    diisopropyl ether 5.48
    tert-amyl alcohol 65.41
    acetylacetone 100.05
    n-hexadecane 0.27
    acetophenone 20.78
    methyl propionate 57.05
    isopentyl acetate 21.17
    trichloroethylene 8.23
    n-nonanol 8.77
    cyclohexanol 24.33
    benzyl alcohol 21.09
    2-ethylhexanol 10.83
    isooctanol 10.2
    dipropyl ether 12.57
    1,2-dichlorobenzene 2.84
    ethyl lactate 28.47
    propylene carbonate 33.6
    n-methylformamide 85.91
    2-pentanol 28.26
    n-pentane 0.05
    1-propoxy-2-propanol 69.2
    1-methoxy-2-propyl acetate 54.27
    2-(2-methoxypropoxy) propanol 50.98
    mesitylene 2.02
    ε-caprolactone 45.99
    p-cymene 2.64
    epichlorohydrin 131.92
    1,1,1-trichloroethane 2.96
    2-aminoethanol 70.22
    morpholine-4-carbaldehyde 98.25
    sulfolane 183.46
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 101.62
    n-hexyl acetate 17.39
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 72.05
    sec-butyl acetate 18.24
    tert-butyl acetate 50.17
    decalin 0.25
    glycerin 115.94
    diglyme 122.95
    acrylic acid 26.75
    isopropyl myristate 8.86
    n-butyric acid 39.58
    acetyl acetate 24.59
    di(2-ethylhexyl) phthalate 10.04
    ethyl propionate 26.21
    nitromethane 139.39
    1,2-diethoxyethane 42.08
    benzonitrile 10.87
    trioctyl phosphate 7.72
    1-bromopropane 1.17
    gamma-valerolactone 144.18
    n-decanol 6.88
    triethyl phosphate 13.98
    4-methyl-2-pentanol 17.24
    propionitrile 26.2
    vinylene carbonate 22.62
    1,1,2-trichlorotrifluoroethane 73.36
    DMS 21.98
    cumene 1.92
    2-octanol 6.4
    2-hexanone 32.17
    octyl acetate 10.64
    limonene 3.8
    1,2-dimethoxyethane 151.11
    ethyl orthosilicate 12.98
    tributyl phosphate 9.5
    diacetone alcohol 102.78
    N,N-dimethylaniline 12.29
    acrylonitrile 34.19
    aniline 11.56
    1,3-propanediol 109.9
    bromobenzene 1.26
    dibromomethane 0.46
    1,1,2,2-tetrachloroethane 9.99
    2-methyl-cyclohexyl acetate 17.11
    tetrabutyl urea 15.09
    diisobutyl methanol 9.19
    2-phenylethanol 21.38
    styrene 2.14
    dioctyl adipate 15.39
    dimethyl sulfate 63.0
    ethyl butyrate 19.07
    methyl lactate 57.84
    butyl lactate 19.01
    diethyl carbonate 14.09
    propanediol butyl ether 37.43
    triethyl orthoformate 18.06
    p-tert-butyltoluene 2.94
    methyl 4-tert-butylbenzoate 26.31
    morpholine 183.66
    tert-butylamine 24.09
    n-dodecanol 5.17
    dimethoxymethane 197.8
    ethylene carbonate 20.69
    cyrene 46.54
    2-ethoxyethyl acetate 26.36
    2-ethylhexyl acetate 12.98
    1,2,4-trichlorobenzene 4.96
    4-methylpyridine 18.42
    dibutyl ether 9.62
    2,6-dimethyl-4-heptanol 9.19
    DEF 48.52
    dimethyl isosorbide 81.4
    tetrachloroethylene 4.54
    eugenol 28.91
    triacetin 26.6
    span 80 29.51
    1,4-butanediol 26.5
    1,1-dichloroethane 1.74
    2-methyl-1-pentanol 23.48
    methyl formate 53.8
    2-methyl-1-butanol 29.93
    n-decane 0.3
    butyronitrile 21.24
    3,7-dimethyl-1-octanol 10.27
    1-chlorooctane 2.19
    1-chlorotetradecane 1.09
    n-nonane 0.2
    undecane 0.27
    tert-butylcyclohexane 0.32
    cyclooctane 0.06
    cyclopentanol 39.01
    tetrahydropyran 55.59
    tert-amyl methyl ether 28.08
    2,5,8-trioxanonane 93.56
    1-hexene 0.76
    2-isopropoxyethanol 63.1
    2,2,2-trifluoroethanol 15.1
    methyl butyrate 30.71

    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