Magnolignan

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  • Identifiers

    CAS number
    20601-85-8

    Molecular formula
    C18H20O4

    SMILES
    C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC(CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 41.49%
    Phenolic 40.01%
    Sweet 37.91%
    Odorless 33.45%
    Vanilla 31.88%
    Smoky 29.12%
    Balsamic 27.43%
    Bitter 26.79%
    Fruity 25.96%
    Savory 24.82%

     

    Flavor
    Bitter 55.6%
    Mild 41.18%
    Sweet 41.07%
    Fruity 36.95%
    Odorless 32.61%
    Phenolic 21.75%
    Orange flower 20.71%
    Sweet-like 20.66%
    Orange blossom 20.26%
    Spicy 20.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.95 (weak base)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    697°C

    Flash point

    • 265.23 ˚C est.

  • Synonyms

    • magnolignan
    • 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol
    • 3-(4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl)propane-1,2-diol
    • RefChem:155294
    • 20601-85-8
    • Magnolignan C
    • 93697-42-8
    • MagnolignanC
    • CHEMBL399697
    • SCHEMBL29374912
    • SCHEMBL29732778
    • TDA69742
    • AKOS032949008
    • FS-8741
    • DA-75250
    • 3-[3-(3-allyl-4-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
    • 20601-85-8

  • Applications

    Magnolignan (CAS 20601-85-8) is typically investigated as a fragrance ingredient and fixative in perfumery and cosmetics, and is also regarded as an organic synthesis intermediate. It may offer antioxidant and stabilizing properties for polymer and coating formulations, and is evaluated for applications in coatings and inks as well as in cosmetic formulation components, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 128.14
    methanol 247.57
    isopropanol 56.73
    water 0.32
    ethyl acetate 32.34
    n-propanol 80.28
    acetone 158.35
    n-butanol 41.95
    acetonitrile 19.91
    DMF 141.08
    toluene 2.9
    isobutanol 24.62
    1,4-dioxane 54.65
    methyl acetate 33.39
    THF 206.82
    2-butanone 62.77
    n-pentanol 23.9
    sec-butanol 33.79
    n-hexane 0.11
    ethylene glycol 72.24
    NMP 29.46
    cyclohexane 0.19
    DMSO 509.76
    n-butyl acetate 7.51
    n-octanol 9.27
    chloroform 1.94
    n-propyl acetate 10.41
    acetic acid 125.68
    dichloromethane 1.01
    cyclohexanone 37.4
    propylene glycol 115.92
    isopropyl acetate 19.19
    DMAc 218.12
    2-ethoxyethanol 147.82
    isopentanol 26.62
    n-heptane 0.22
    ethyl formate 19.88
    1,2-dichloroethane 3.17
    n-hexanol 17.84
    2-methoxyethanol 322.88
    isobutyl acetate 6.07
    tetrachloromethane 0.69
    n-pentyl acetate 8.33
    transcutol 168.96
    n-heptanol 12.75
    ethylbenzene 1.82
    MIBK 23.43
    2-propoxyethanol 78.5
    tert-butanol 80.45
    MTBE 21.39
    2-butoxyethanol 40.8
    propionic acid 41.27
    o-xylene 2.41
    formic acid 95.92
    diethyl ether 12.82
    m-xylene 2.65
    p-xylene 1.75
    chlorobenzene 2.02
    dimethyl carbonate 24.24
    n-octane 0.21
    formamide 200.82
    cyclopentanone 69.62
    2-pentanone 43.47
    anisole 11.87
    cyclopentyl methyl ether 20.61
    gamma-butyrolactone 53.05
    1-methoxy-2-propanol 160.95
    pyridine 21.33
    3-pentanone 18.48
    furfural 41.55
    n-dodecane 0.3
    diethylene glycol 108.42
    diisopropyl ether 3.13
    tert-amyl alcohol 46.86
    acetylacetone 73.98
    n-hexadecane 0.34
    acetophenone 14.14
    methyl propionate 34.08
    isopentyl acetate 9.68
    trichloroethylene 8.76
    n-nonanol 10.27
    cyclohexanol 17.97
    benzyl alcohol 21.83
    2-ethylhexanol 7.11
    isooctanol 10.68
    dipropyl ether 6.68
    1,2-dichlorobenzene 2.34
    ethyl lactate 20.51
    propylene carbonate 17.52
    n-methylformamide 89.06
    2-pentanol 17.69
    n-pentane 0.1
    1-propoxy-2-propanol 40.92
    1-methoxy-2-propyl acetate 28.1
    2-(2-methoxypropoxy) propanol 40.91
    mesitylene 1.78
    ε-caprolactone 25.18
    p-cymene 1.96
    epichlorohydrin 61.1
    1,1,1-trichloroethane 2.73
    2-aminoethanol 130.43
    morpholine-4-carbaldehyde 68.66
    sulfolane 73.16
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 33.43
    n-hexyl acetate 11.39
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 61.49
    sec-butyl acetate 7.6
    tert-butyl acetate 26.98
    decalin 0.26
    glycerin 164.71
    diglyme 93.15
    acrylic acid 39.41
    isopropyl myristate 6.26
    n-butyric acid 43.96
    acetyl acetate 17.04
    di(2-ethylhexyl) phthalate 8.43
    ethyl propionate 10.43
    nitromethane 174.97
    1,2-diethoxyethane 22.76
    benzonitrile 7.55
    trioctyl phosphate 6.8
    1-bromopropane 1.07
    gamma-valerolactone 94.13
    n-decanol 8.09
    triethyl phosphate 6.68
    4-methyl-2-pentanol 12.76
    propionitrile 13.45
    vinylene carbonate 14.34
    1,1,2-trichlorotrifluoroethane 79.95
    DMS 12.96
    cumene 1.61
    2-octanol 6.86
    2-hexanone 14.11
    octyl acetate 8.23
    limonene 2.51
    1,2-dimethoxyethane 114.31
    ethyl orthosilicate 6.8
    tributyl phosphate 7.02
    diacetone alcohol 69.33
    N,N-dimethylaniline 8.58
    acrylonitrile 21.19
    aniline 12.91
    1,3-propanediol 151.94
    bromobenzene 1.14
    dibromomethane 0.58
    1,1,2,2-tetrachloroethane 10.16
    2-methyl-cyclohexyl acetate 9.55
    tetrabutyl urea 11.13
    diisobutyl methanol 6.17
    2-phenylethanol 16.79
    styrene 1.91
    dioctyl adipate 11.21
    dimethyl sulfate 37.82
    ethyl butyrate 7.26
    methyl lactate 47.44
    butyl lactate 16.07
    diethyl carbonate 5.84
    propanediol butyl ether 41.09
    triethyl orthoformate 8.21
    p-tert-butyltoluene 2.17
    methyl 4-tert-butylbenzoate 21.63
    morpholine 90.97
    tert-butylamine 16.68
    n-dodecanol 6.04
    dimethoxymethane 137.1
    ethylene carbonate 12.13
    cyrene 38.2
    2-ethoxyethyl acetate 20.76
    2-ethylhexyl acetate 5.31
    1,2,4-trichlorobenzene 4.0
    4-methylpyridine 12.58
    dibutyl ether 5.68
    2,6-dimethyl-4-heptanol 6.17
    DEF 31.85
    dimethyl isosorbide 50.52
    tetrachloroethylene 6.76
    eugenol 26.15
    triacetin 18.5
    span 80 29.47
    1,4-butanediol 43.75
    1,1-dichloroethane 1.92
    2-methyl-1-pentanol 18.68
    methyl formate 60.79
    2-methyl-1-butanol 23.42
    n-decane 0.47
    butyronitrile 10.82
    3,7-dimethyl-1-octanol 9.35
    1-chlorooctane 2.17
    1-chlorotetradecane 1.04
    n-nonane 0.33
    undecane 0.37
    tert-butylcyclohexane 0.26
    cyclooctane 0.11
    cyclopentanol 23.48
    tetrahydropyran 27.41
    tert-amyl methyl ether 15.75
    2,5,8-trioxanonane 72.71
    1-hexene 0.75
    2-isopropoxyethanol 62.63
    2,2,2-trifluoroethanol 25.18
    methyl butyrate 13.46

    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