4-[(1R,2R)-1,3-Dihydroxy-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl]-2-methoxyphenyl beta-D-glucopyranoside

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  • Identifiers

    CAS number
    105279-09-2

    Molecular formula
    C26H34O12

    SMILES
    COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.35%
    Vanilla 50.22%
    Sweet 42.11%
    Milky 29.06%
    Creamy 27.94%
    Balsamic 26.56%
    Powdery 21.08%
    Savory 20.54%
    Dairy 20.21%
    Alcoholic 19.16%

     

    Flavor
    Bitter 67.29%
    Odorless 39.33%
    Bland 33.13%
    Sweet-like 28.77%
    Very mild 22.63%
    Mild 21.5%
    Sweet 21.31%
    Parsley 19.95%
    Eugenol 19.89%
    Very slight 19.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    7.68 (neutral)

    Molecular weight
    538.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4052°C

    Flash point

    • 268.41 ˚C est.

  • Synonyms

    • Citrusin A
    • DTXSID301318510
    • 105279-09-2
    • 4-[(1R,2R)-1,3-Dihydroxy-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl]-2-methoxyphenyl beta-D-glucopyranoside
    • 105279-09-2

  • Applications

    Chemical name: 4-[(1R,2R)-1,3-Dihydroxy-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl]-2-methoxyphenyl beta-D-glucopyranoside; CAS number: 105279-09-2. In practical use, the compound is primarily considered as an intermediate in organic synthesis for pharmaceutical and agrochemical development, and may be evaluated as a fragrance or flavor precursor; it can also serve as a glycoside-based scaffold for cosmetic/personal-care formulations, as a mild surfactant or solubilizer in household and cleaning products, and as a building block for polymer or coating additives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.74
    methanol 21.92
    isopropanol 3.86
    water 2.72
    ethyl acetate 2.92
    n-propanol 6.4
    acetone 9.65
    n-butanol 4.38
    acetonitrile 2.65
    DMF 49.23
    toluene 0.82
    isobutanol 2.33
    1,4-dioxane 13.77
    methyl acetate 4.46
    THF 25.75
    2-butanone 5.78
    n-pentanol 2.14
    sec-butanol 3.33
    n-hexane 0.06
    ethylene glycol 18.61
    NMP 52.5
    cyclohexane 0.24
    DMSO 185.25
    n-butyl acetate 0.44
    n-octanol 1.8
    chloroform 1.87
    n-propyl acetate 0.73
    acetic acid 34.78
    dichloromethane 2.45
    cyclohexanone 9.17
    propylene glycol 18.64
    isopropyl acetate 1.35
    DMAc 58.85
    2-ethoxyethanol 16.7
    isopentanol 1.87
    n-heptane 0.16
    ethyl formate 3.61
    1,2-dichloroethane 2.17
    n-hexanol 1.09
    2-methoxyethanol 46.32
    isobutyl acetate 0.3
    tetrachloromethane 0.42
    n-pentyl acetate 1.45
    transcutol 20.33
    n-heptanol 1.93
    ethylbenzene 0.25
    MIBK 1.35
    2-propoxyethanol 8.39
    tert-butanol 2.43
    MTBE 1.13
    2-butoxyethanol 7.15
    propionic acid 9.54
    o-xylene 0.61
    formic acid 61.33
    diethyl ether 2.49
    m-xylene 0.42
    p-xylene 0.24
    chlorobenzene 0.43
    dimethyl carbonate 7.89
    n-octane 0.12
    formamide 52.41
    cyclopentanone 15.96
    2-pentanone 3.9
    anisole 1.09
    cyclopentyl methyl ether 4.95
    gamma-butyrolactone 18.29
    1-methoxy-2-propanol 23.24
    pyridine 5.7
    3-pentanone 3.41
    furfural 13.64
    n-dodecane 0.08
    diethylene glycol 15.7
    diisopropyl ether 0.33
    tert-amyl alcohol 2.25
    acetylacetone 7.04
    n-hexadecane 0.09
    acetophenone 1.52
    methyl propionate 5.97
    isopentyl acetate 0.37
    trichloroethylene 3.81
    n-nonanol 1.79
    cyclohexanol 4.15
    benzyl alcohol 2.51
    2-ethylhexanol 0.48
    isooctanol 1.13
    dipropyl ether 1.13
    1,2-dichlorobenzene 0.43
    ethyl lactate 2.68
    propylene carbonate 4.15
    n-methylformamide 24.39
    2-pentanol 2.05
    n-pentane 0.13
    1-propoxy-2-propanol 4.36
    1-methoxy-2-propyl acetate 2.08
    2-(2-methoxypropoxy) propanol 5.78
    mesitylene 0.22
    ε-caprolactone 7.37
    p-cymene 0.18
    epichlorohydrin 12.9
    1,1,1-trichloroethane 0.63
    2-aminoethanol 18.1
    morpholine-4-carbaldehyde 38.4
    sulfolane 53.07
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 6.35
    n-hexyl acetate 1.75
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 8.95
    sec-butyl acetate 0.43
    tert-butyl acetate 1.23
    decalin 0.06
    glycerin 46.44
    diglyme 15.34
    acrylic acid 16.38
    isopropyl myristate 0.57
    n-butyric acid 6.97
    acetyl acetate 2.58
    di(2-ethylhexyl) phthalate 0.98
    ethyl propionate 1.08
    nitromethane 39.06
    1,2-diethoxyethane 2.86
    benzonitrile 0.89
    trioctyl phosphate 0.88
    1-bromopropane 0.82
    gamma-valerolactone 29.98
    n-decanol 1.17
    triethyl phosphate 0.72
    4-methyl-2-pentanol 0.68
    propionitrile 1.85
    vinylene carbonate 4.85
    1,1,2-trichlorotrifluoroethane 28.56
    DMS 2.19
    cumene 0.15
    2-octanol 1.12
    2-hexanone 1.11
    octyl acetate 1.14
    limonene 0.37
    1,2-dimethoxyethane 11.62
    ethyl orthosilicate 0.69
    tributyl phosphate 0.68
    diacetone alcohol 5.38
    N,N-dimethylaniline 0.96
    acrylonitrile 3.73
    aniline 2.54
    1,3-propanediol 19.16
    bromobenzene 0.3
    dibromomethane 1.19
    1,1,2,2-tetrachloroethane 3.66
    2-methyl-cyclohexyl acetate 0.62
    tetrabutyl urea 1.4
    diisobutyl methanol 0.33
    2-phenylethanol 1.21
    styrene 0.28
    dioctyl adipate 1.38
    dimethyl sulfate 20.54
    ethyl butyrate 0.64
    methyl lactate 14.38
    butyl lactate 2.64
    diethyl carbonate 0.49
    propanediol butyl ether 9.63
    triethyl orthoformate 0.89
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 3.15
    morpholine 20.05
    tert-butylamine 0.71
    n-dodecanol 0.77
    dimethoxymethane 25.26
    ethylene carbonate 3.55
    cyrene 10.6
    2-ethoxyethyl acetate 3.49
    2-ethylhexyl acetate 0.29
    1,2,4-trichlorobenzene 0.77
    4-methylpyridine 2.77
    dibutyl ether 0.95
    2,6-dimethyl-4-heptanol 0.33
    DEF 8.96
    dimethyl isosorbide 6.68
    tetrachloroethylene 2.83
    eugenol 3.39
    triacetin 3.73
    span 80 5.89
    1,4-butanediol 6.31
    1,1-dichloroethane 0.94
    2-methyl-1-pentanol 1.12
    methyl formate 18.78
    2-methyl-1-butanol 2.23
    n-decane 0.16
    butyronitrile 1.35
    3,7-dimethyl-1-octanol 0.77
    1-chlorooctane 0.47
    1-chlorotetradecane 0.17
    n-nonane 0.15
    undecane 0.11
    tert-butylcyclohexane 0.03
    cyclooctane 0.13
    cyclopentanol 6.39
    tetrahydropyran 6.53
    tert-amyl methyl ether 1.47
    2,5,8-trioxanonane 11.47
    1-hexene 0.18
    2-isopropoxyethanol 5.76
    2,2,2-trifluoroethanol 18.44
    methyl butyrate 1.37

    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