Demethoxyegonol

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  • Identifiers

    CAS number
    53279-35-9

    Molecular formula
    C18H16O4

    SMILES
    C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CCCO

    Safety labels

  • Odor profile

    Fragrance
    Floral 74.91%
    Sweet 58.47%
    Fruity 44.71%
    Powdery 38.64%
    Balsamic 35.15%
    Vanilla 33.81%
    Rose 30.66%
    Spicy 29.71%
    Neroli 29.67%
    Honey 29.58%

     

    Flavor
    Bitter 80.69%
    Sweet 43.92%
    Vanilla 26.61%
    Floral 26.37%
    Powdery 25.62%
    Balsam 23.01%
    Coconut 22.8%
    Naphthalic 21.6%
    Flower 21.57%
    Woody 20.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.3 (neutral)

    Molecular weight
    296.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    600°C

    Melting point expt.

    • 124 - 125 °C

    Flash point

    • 210.54 ˚C est.

  • Synonyms

    • demethoxyegonol
    • 7-Demethoxyegonol
    • CHEBI:69557
    • 3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol
    • 2-(1,3-Benzodioxol-5-yl)-5-benzofuranpropanol
    • 3-(2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl)propan-1-ol
    • RefChem:131722
    • 53279-35-9
    • 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol
    • 5-(3-hydroxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran
    • CHEMBL470982
    • DTXSID801254587
    • Q27137900
    • 53279-35-9

  • Applications

    Demethoxyegonol (CAS 53279-35-9) is primarily used as an organic synthesis intermediate, often serving as a building block for aroma- and fragrance-related compounds in fragrance chemistry. It is also evaluated as a precursor for specialty chemicals in pharmaceutical or agrochemical R&D. Additionally, it may function as a solvent or co-solvent in industrial formulations and as a precursor in polymer or plastics applications. In coatings/inks and surface-treatment formulations, it can be used as a reactive intermediate or processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.81
    methanol 53.54
    isopropanol 25.14
    water 0.14
    ethyl acetate 26.61
    n-propanol 30.96
    acetone 33.92
    n-butanol 27.51
    acetonitrile 21.14
    DMF 68.03
    toluene 2.09
    isobutanol 17.99
    1,4-dioxane 69.11
    methyl acetate 33.74
    THF 133.37
    2-butanone 35.83
    n-pentanol 24.02
    sec-butanol 23.29
    n-hexane 0.11
    ethylene glycol 37.09
    NMP 8.04
    cyclohexane 0.21
    DMSO 109.39
    n-butyl acetate 10.77
    n-octanol 7.54
    chloroform 34.72
    n-propyl acetate 18.94
    acetic acid 52.47
    dichloromethane 40.73
    cyclohexanone 22.27
    propylene glycol 39.47
    isopropyl acetate 20.03
    DMAc 89.94
    2-ethoxyethanol 154.24
    isopentanol 25.61
    n-heptane 0.29
    ethyl formate 15.56
    1,2-dichloroethane 20.83
    n-hexanol 10.92
    2-methoxyethanol 219.05
    isobutyl acetate 14.29
    tetrachloromethane 1.24
    n-pentyl acetate 11.61
    transcutol 373.83
    n-heptanol 8.39
    ethylbenzene 2.0
    MIBK 20.54
    2-propoxyethanol 79.37
    tert-butanol 23.62
    MTBE 14.02
    2-butoxyethanol 40.34
    propionic acid 24.34
    o-xylene 1.47
    formic acid 41.74
    diethyl ether 17.95
    m-xylene 1.61
    p-xylene 2.59
    chlorobenzene 4.01
    dimethyl carbonate 23.23
    n-octane 0.29
    formamide 87.78
    cyclopentanone 27.51
    2-pentanone 24.47
    anisole 16.35
    cyclopentyl methyl ether 14.44
    gamma-butyrolactone 31.78
    1-methoxy-2-propanol 135.42
    pyridine 29.73
    3-pentanone 15.7
    furfural 33.67
    n-dodecane 0.46
    diethylene glycol 108.1
    diisopropyl ether 4.13
    tert-amyl alcohol 20.16
    acetylacetone 44.63
    n-hexadecane 0.52
    acetophenone 15.18
    methyl propionate 26.2
    isopentyl acetate 14.3
    trichloroethylene 45.1
    n-nonanol 9.33
    cyclohexanol 11.93
    benzyl alcohol 21.32
    2-ethylhexanol 6.52
    isooctanol 8.49
    dipropyl ether 9.47
    1,2-dichlorobenzene 5.13
    ethyl lactate 19.7
    propylene carbonate 15.05
    n-methylformamide 39.98
    2-pentanol 16.01
    n-pentane 0.11
    1-propoxy-2-propanol 38.9
    1-methoxy-2-propyl acetate 30.96
    2-(2-methoxypropoxy) propanol 54.54
    mesitylene 1.15
    ε-caprolactone 21.38
    p-cymene 1.9
    epichlorohydrin 85.32
    1,1,1-trichloroethane 7.32
    2-aminoethanol 58.3
    morpholine-4-carbaldehyde 53.29
    sulfolane 28.62
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 28.53
    n-hexyl acetate 14.67
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 84.19
    sec-butyl acetate 14.94
    tert-butyl acetate 22.4
    decalin 0.29
    glycerin 86.8
    diglyme 144.36
    acrylic acid 26.29
    isopropyl myristate 9.01
    n-butyric acid 32.13
    acetyl acetate 18.28
    di(2-ethylhexyl) phthalate 10.5
    ethyl propionate 18.03
    nitromethane 93.04
    1,2-diethoxyethane 61.95
    benzonitrile 11.57
    trioctyl phosphate 6.99
    1-bromopropane 6.94
    gamma-valerolactone 65.17
    n-decanol 7.52
    triethyl phosphate 9.11
    4-methyl-2-pentanol 11.53
    propionitrile 19.01
    vinylene carbonate 16.54
    1,1,2-trichlorotrifluoroethane 64.19
    DMS 19.76
    cumene 1.82
    2-octanol 5.81
    2-hexanone 19.36
    octyl acetate 10.49
    limonene 2.19
    1,2-dimethoxyethane 147.3
    ethyl orthosilicate 9.68
    tributyl phosphate 8.78
    diacetone alcohol 43.85
    N,N-dimethylaniline 8.17
    acrylonitrile 27.52
    aniline 8.89
    1,3-propanediol 86.97
    bromobenzene 3.52
    dibromomethane 14.25
    1,1,2,2-tetrachloroethane 32.54
    2-methyl-cyclohexyl acetate 11.79
    tetrabutyl urea 12.59
    diisobutyl methanol 6.0
    2-phenylethanol 15.93
    styrene 2.76
    dioctyl adipate 14.96
    dimethyl sulfate 25.86
    ethyl butyrate 11.83
    methyl lactate 29.52
    butyl lactate 16.68
    diethyl carbonate 10.2
    propanediol butyl ether 35.75
    triethyl orthoformate 13.5
    p-tert-butyltoluene 1.72
    methyl 4-tert-butylbenzoate 18.32
    morpholine 88.29
    tert-butylamine 6.49
    n-dodecanol 6.25
    dimethoxymethane 121.18
    ethylene carbonate 14.78
    cyrene 29.99
    2-ethoxyethyl acetate 35.04
    2-ethylhexyl acetate 9.32
    1,2,4-trichlorobenzene 7.25
    4-methylpyridine 12.76
    dibutyl ether 12.89
    2,6-dimethyl-4-heptanol 6.0
    DEF 27.08
    dimethyl isosorbide 54.98
    tetrachloroethylene 15.77
    eugenol 27.29
    triacetin 29.42
    span 80 29.74
    1,4-butanediol 41.67
    1,1-dichloroethane 11.46
    2-methyl-1-pentanol 23.44
    methyl formate 29.98
    2-methyl-1-butanol 22.99
    n-decane 0.66
    butyronitrile 16.36
    3,7-dimethyl-1-octanol 9.9
    1-chlorooctane 3.16
    1-chlorotetradecane 1.73
    n-nonane 0.48
    undecane 0.54
    tert-butylcyclohexane 0.26
    cyclooctane 0.11
    cyclopentanol 14.37
    tetrahydropyran 29.72
    tert-amyl methyl ether 12.21
    2,5,8-trioxanonane 109.46
    1-hexene 1.17
    2-isopropoxyethanol 74.93
    2,2,2-trifluoroethanol 19.33
    methyl butyrate 20.38

    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