Dide-O-methylgrandisin

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  • Identifiers

    CAS number
    50393-98-1

    Molecular formula
    C22H28O7

    SMILES
    C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 62.1%
    Spicy 53.5%
    Phenolic 48.31%
    Balsamic 41.94%
    Smoky 40.1%
    Sweet 37.52%
    Woody 34.95%
    Powdery 34.7%
    Burnt 31.03%
    Creamy 30.91%

     

    Flavor
    Bitter 65.24%
    Spice 26.86%
    Bland 26.08%
    Eugenol 23.68%
    Parsley 23.07%
    Smoky 22.0%
    Woody 21.97%
    Sweet-like 21.64%
    Cedarleaf 21.13%
    Allspice 20.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.87 (neutral)

    Molecular weight
    404.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    805°C

    Flash point

    • 186.44 ˚C est.

  • Synonyms

    • Dide-O-methylgrandisin
    • 50393-98-1
    • (-)-di-de-O-methylgrandisin
    • orb1942208
    • orb1991927
    • DTXSID401126360
    • AKOS040734825
    • 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
    • DA-62853
    • 4,4'-[(2R,3R,4R,5R)-3,4-Dimethyloxolane-2,5-diyl]bis(2,6-dimethoxyphenol)
    • 112572-55-1
    • rel-4,4a(2)-[(2R,3R,4R,5R)-Tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[2,6-dimethoxyphenol]
    • 112572-55-1

  • Applications

    Dide-O-methylgrandisin (CAS 50393-98-1) is primarily used as a building block in organic synthesis, serving as an intermediate for the preparation of more complex lignan derivatives. In practical applications, it has been explored as an odorant or fragrance component and as a fixative in perfumery and cosmetics, with potential to serve as a precursor for specialty polymer or resin derivatives. It may also be employed as a processing aid or additive in coatings and inks to support formulation stability, and has been evaluated for antioxidant or stabilizing roles in polymer formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.62
    methanol 5.88
    isopropanol 6.26
    water 0.14
    ethyl acetate 63.35
    n-propanol 7.18
    acetone 48.01
    n-butanol 7.33
    acetonitrile 19.8
    DMF 58.54
    toluene 14.13
    isobutanol 6.3
    1,4-dioxane 61.51
    methyl acetate 51.45
    THF 147.18
    2-butanone 42.2
    n-pentanol 7.02
    sec-butanol 7.98
    n-hexane 1.32
    ethylene glycol 3.68
    NMP 114.65
    cyclohexane 3.1
    DMSO 76.97
    n-butyl acetate 27.52
    n-octanol 6.45
    chloroform 176.61
    n-propyl acetate 25.86
    acetic acid 68.07
    dichloromethane 166.97
    cyclohexanone 71.07
    propylene glycol 3.35
    isopropyl acetate 44.75
    DMAc 129.39
    2-ethoxyethanol 29.02
    isopentanol 9.25
    n-heptane 1.64
    ethyl formate 21.34
    1,2-dichloroethane 84.71
    n-hexanol 8.77
    2-methoxyethanol 35.49
    isobutyl acetate 17.75
    tetrachloromethane 26.27
    n-pentyl acetate 25.98
    transcutol 64.53
    n-heptanol 8.47
    ethylbenzene 9.28
    MIBK 24.83
    2-propoxyethanol 37.15
    tert-butanol 14.67
    MTBE 26.97
    2-butoxyethanol 29.11
    propionic acid 29.33
    o-xylene 14.04
    formic acid 21.03
    diethyl ether 25.06
    m-xylene 10.88
    p-xylene 12.84
    chlorobenzene 26.2
    dimethyl carbonate 62.12
    n-octane 0.95
    formamide 40.73
    cyclopentanone 114.69
    2-pentanone 35.06
    anisole 23.08
    cyclopentyl methyl ether 52.46
    gamma-butyrolactone 154.35
    1-methoxy-2-propanol 30.23
    pyridine 50.45
    3-pentanone 41.5
    furfural 97.5
    n-dodecane 0.71
    diethylene glycol 28.74
    diisopropyl ether 11.16
    tert-amyl alcohol 15.49
    acetylacetone 89.76
    n-hexadecane 0.85
    acetophenone 35.36
    methyl propionate 58.03
    isopentyl acetate 30.44
    trichloroethylene 216.88
    n-nonanol 7.7
    cyclohexanol 15.95
    benzyl alcohol 18.02
    2-ethylhexanol 8.41
    isooctanol 8.96
    dipropyl ether 15.34
    1,2-dichlorobenzene 38.03
    ethyl lactate 19.11
    propylene carbonate 68.26
    n-methylformamide 24.26
    2-pentanol 7.75
    n-pentane 1.24
    1-propoxy-2-propanol 24.89
    1-methoxy-2-propyl acetate 54.63
    2-(2-methoxypropoxy) propanol 28.34
    mesitylene 7.63
    ε-caprolactone 73.81
    p-cymene 9.45
    epichlorohydrin 161.14
    1,1,1-trichloroethane 91.86
    2-aminoethanol 5.72
    morpholine-4-carbaldehyde 109.24
    sulfolane 170.59
    2,2,4-trimethylpentane 1.68
    2-methyltetrahydrofuran 61.12
    n-hexyl acetate 24.55
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 30.79
    sec-butyl acetate 23.83
    tert-butyl acetate 54.94
    decalin 2.3
    glycerin 13.03
    diglyme 79.27
    acrylic acid 38.89
    isopropyl myristate 10.43
    n-butyric acid 36.99
    acetyl acetate 83.39
    di(2-ethylhexyl) phthalate 13.02
    ethyl propionate 32.36
    nitromethane 155.83
    1,2-diethoxyethane 27.6
    benzonitrile 19.53
    trioctyl phosphate 9.4
    1-bromopropane 25.15
    gamma-valerolactone 135.54
    n-decanol 5.4
    triethyl phosphate 26.13
    4-methyl-2-pentanol 7.27
    propionitrile 16.61
    vinylene carbonate 64.17
    1,1,2-trichlorotrifluoroethane 135.28
    DMS 48.39
    cumene 7.31
    2-octanol 6.49
    2-hexanone 20.35
    octyl acetate 13.13
    limonene 12.09
    1,2-dimethoxyethane 50.85
    ethyl orthosilicate 23.65
    tributyl phosphate 11.63
    diacetone alcohol 44.41
    N,N-dimethylaniline 19.86
    acrylonitrile 27.24
    aniline 21.89
    1,3-propanediol 12.28
    bromobenzene 29.97
    dibromomethane 83.61
    1,1,2,2-tetrachloroethane 149.49
    2-methyl-cyclohexyl acetate 28.89
    tetrabutyl urea 16.07
    diisobutyl methanol 7.57
    2-phenylethanol 21.33
    styrene 9.8
    dioctyl adipate 18.92
    dimethyl sulfate 121.89
    ethyl butyrate 27.34
    methyl lactate 32.48
    butyl lactate 19.31
    diethyl carbonate 25.63
    propanediol butyl ether 16.22
    triethyl orthoformate 26.65
    p-tert-butyltoluene 9.75
    methyl 4-tert-butylbenzoate 40.05
    morpholine 57.26
    tert-butylamine 7.6
    n-dodecanol 3.99
    dimethoxymethane 70.76
    ethylene carbonate 53.9
    cyrene 45.81
    2-ethoxyethyl acetate 43.59
    2-ethylhexyl acetate 25.56
    1,2,4-trichlorobenzene 51.37
    4-methylpyridine 37.7
    dibutyl ether 10.03
    2,6-dimethyl-4-heptanol 7.57
    DEF 53.64
    dimethyl isosorbide 70.24
    tetrachloroethylene 101.9
    eugenol 31.05
    triacetin 44.81
    span 80 20.86
    1,4-butanediol 5.51
    1,1-dichloroethane 57.07
    2-methyl-1-pentanol 9.52
    methyl formate 30.33
    2-methyl-1-butanol 8.7
    n-decane 1.34
    butyronitrile 12.3
    3,7-dimethyl-1-octanol 8.16
    1-chlorooctane 5.98
    1-chlorotetradecane 2.48
    n-nonane 1.12
    undecane 0.93
    tert-butylcyclohexane 1.85
    cyclooctane 1.63
    cyclopentanol 19.36
    tetrahydropyran 39.69
    tert-amyl methyl ether 24.4
    2,5,8-trioxanonane 52.26
    1-hexene 4.23
    2-isopropoxyethanol 24.33
    2,2,2-trifluoroethanol 54.62
    methyl butyrate 33.0

    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