4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2,6-dimethoxyphenyl beta-D-glucopyranoside

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  • Identifiers

    CAS number
    217650-81-2

    Molecular formula
    C27H34O12

    SMILES
    COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.71%
    Vanilla 48.92%
    Sweet 35.07%
    Milky 26.4%
    Creamy 24.73%
    Balsamic 23.37%
    Spicy 22.47%
    Powdery 20.76%
    Savory 19.33%
    Warm 18.61%

     

    Flavor
    Bitter 75.93%
    Bland 33.1%
    Odorless 29.39%
    Sweet-like 26.51%
    Parsley 20.84%
    Cedarleaf 20.55%
    Eugenol 19.75%
    Lovage 19.47%
    Ethyl benzoate 19.31%
    Cauliflower 18.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    7.24 (neutral)

    Molecular weight
    550.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4074°C

    Flash point

    • 247.82 ˚C est.

  • Synonyms

    • 217650-81-2
    • 4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2,6-dimethoxyphenyl beta-D-glucopyranoside
    • 217650-81-2

  • Applications

    Chemical name: 4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2,6-dimethoxyphenyl beta-D-glucopyranoside; CAS number: 217650-81-2. Common practical applications for this compound lie primarily in synthetic chemistry as an intermediate and building block for pharmaceutical research, enabling SAR exploration around benzofuran- and flavonoid-like scaffolds. It may also be regarded as a precursor or component in fragrance and cosmetics, or used in personal care formulations as an intermediate or fragrance modifier after appropriate processing. Given its complex glycoside structure, it can serve as a precursor for the synthesis of other flavonoid-like derivatives in chemical manufacturing research, and may be evaluated in agricultural research as a scaffold for agrochemical development, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.92
    methanol 16.93
    isopropanol 4.69
    water 1.2
    ethyl acetate 4.78
    n-propanol 5.87
    acetone 16.88
    n-butanol 4.28
    acetonitrile 5.07
    DMF 43.87
    toluene 0.93
    isobutanol 2.7
    1,4-dioxane 13.9
    methyl acetate 7.0
    THF 27.97
    2-butanone 9.3
    n-pentanol 2.87
    sec-butanol 3.41
    n-hexane 0.08
    ethylene glycol 13.5
    NMP 45.33
    cyclohexane 0.27
    DMSO 100.78
    n-butyl acetate 1.38
    n-octanol 3.11
    chloroform 5.56
    n-propyl acetate 1.91
    acetic acid 51.79
    dichloromethane 5.47
    cyclohexanone 13.12
    propylene glycol 11.71
    isopropyl acetate 2.67
    DMAc 51.66
    2-ethoxyethanol 17.05
    isopentanol 2.43
    n-heptane 0.19
    ethyl formate 6.32
    1,2-dichloroethane 4.03
    n-hexanol 1.79
    2-methoxyethanol 34.26
    isobutyl acetate 0.97
    tetrachloromethane 1.13
    n-pentyl acetate 3.58
    transcutol 25.48
    n-heptanol 3.04
    ethylbenzene 0.42
    MIBK 2.51
    2-propoxyethanol 11.82
    tert-butanol 3.49
    MTBE 1.56
    2-butoxyethanol 10.88
    propionic acid 11.79
    o-xylene 0.7
    formic acid 48.8
    diethyl ether 2.82
    m-xylene 0.51
    p-xylene 0.49
    chlorobenzene 1.12
    dimethyl carbonate 10.06
    n-octane 0.17
    formamide 41.94
    cyclopentanone 22.56
    2-pentanone 6.3
    anisole 1.57
    cyclopentyl methyl ether 4.7
    gamma-butyrolactone 25.59
    1-methoxy-2-propanol 20.47
    pyridine 7.91
    3-pentanone 4.91
    furfural 18.49
    n-dodecane 0.15
    diethylene glycol 18.25
    diisopropyl ether 0.49
    tert-amyl alcohol 2.69
    acetylacetone 11.52
    n-hexadecane 0.16
    acetophenone 2.85
    methyl propionate 7.35
    isopentyl acetate 1.19
    trichloroethylene 8.25
    n-nonanol 3.09
    cyclohexanol 3.73
    benzyl alcohol 3.5
    2-ethylhexanol 0.99
    isooctanol 2.02
    dipropyl ether 1.62
    1,2-dichlorobenzene 1.1
    ethyl lactate 4.45
    propylene carbonate 8.46
    n-methylformamide 24.32
    2-pentanol 2.12
    n-pentane 0.15
    1-propoxy-2-propanol 6.45
    1-methoxy-2-propyl acetate 4.05
    2-(2-methoxypropoxy) propanol 8.42
    mesitylene 0.28
    ε-caprolactone 11.3
    p-cymene 0.38
    epichlorohydrin 18.73
    1,1,1-trichloroethane 1.97
    2-aminoethanol 12.83
    morpholine-4-carbaldehyde 40.65
    sulfolane 47.9
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 7.14
    n-hexyl acetate 3.87
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 12.91
    sec-butyl acetate 1.12
    tert-butyl acetate 2.26
    decalin 0.09
    glycerin 31.31
    diglyme 19.91
    acrylic acid 19.22
    isopropyl myristate 1.41
    n-butyric acid 9.88
    acetyl acetate 5.3
    di(2-ethylhexyl) phthalate 2.32
    ethyl propionate 2.03
    nitromethane 52.91
    1,2-diethoxyethane 4.67
    benzonitrile 2.37
    trioctyl phosphate 2.11
    1-bromopropane 1.46
    gamma-valerolactone 40.23
    n-decanol 2.11
    triethyl phosphate 1.37
    4-methyl-2-pentanol 1.04
    propionitrile 3.44
    vinylene carbonate 8.55
    1,1,2-trichlorotrifluoroethane 34.76
    DMS 4.13
    cumene 0.27
    2-octanol 1.89
    2-hexanone 2.68
    octyl acetate 2.57
    limonene 0.63
    1,2-dimethoxyethane 13.94
    ethyl orthosilicate 1.23
    tributyl phosphate 1.78
    diacetone alcohol 7.21
    N,N-dimethylaniline 1.36
    acrylonitrile 6.51
    aniline 2.76
    1,3-propanediol 15.73
    bromobenzene 0.78
    dibromomethane 3.0
    1,1,2,2-tetrachloroethane 7.02
    2-methyl-cyclohexyl acetate 1.55
    tetrabutyl urea 3.39
    diisobutyl methanol 0.58
    2-phenylethanol 2.49
    styrene 0.47
    dioctyl adipate 2.95
    dimethyl sulfate 19.58
    ethyl butyrate 1.5
    methyl lactate 14.58
    butyl lactate 5.15
    diethyl carbonate 1.21
    propanediol butyl ether 12.54
    triethyl orthoformate 1.68
    p-tert-butyltoluene 0.35
    methyl 4-tert-butylbenzoate 4.93
    morpholine 17.17
    tert-butylamine 1.14
    n-dodecanol 1.43
    dimethoxymethane 23.01
    ethylene carbonate 7.03
    cyrene 14.9
    2-ethoxyethyl acetate 7.1
    2-ethylhexyl acetate 0.88
    1,2,4-trichlorobenzene 1.84
    4-methylpyridine 4.45
    dibutyl ether 1.66
    2,6-dimethyl-4-heptanol 0.58
    DEF 9.93
    dimethyl isosorbide 10.35
    tetrachloroethylene 5.3
    eugenol 5.71
    triacetin 7.34
    span 80 8.79
    1,4-butanediol 6.87
    1,1-dichloroethane 2.6
    2-methyl-1-pentanol 1.83
    methyl formate 21.2
    2-methyl-1-butanol 2.51
    n-decane 0.27
    butyronitrile 2.66
    3,7-dimethyl-1-octanol 1.53
    1-chlorooctane 0.91
    1-chlorotetradecane 0.37
    n-nonane 0.23
    undecane 0.19
    tert-butylcyclohexane 0.05
    cyclooctane 0.13
    cyclopentanol 6.41
    tetrahydropyran 6.82
    tert-amyl methyl ether 1.54
    2,5,8-trioxanonane 15.08
    1-hexene 0.32
    2-isopropoxyethanol 8.04
    2,2,2-trifluoroethanol 25.25
    methyl butyrate 2.95

    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