Methyl 3-{4-[(6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyphenyl}propanoate

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  • Identifiers

    CAS number
    134860-04-1

    Molecular formula
    C22H32O14

    SMILES
    COC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.28%
    Sweet 32.02%
    Vanilla 29.11%
    Milky 23.81%
    Savory 19.65%
    Caramellic 18.92%
    Creamy 18.82%
    Alcoholic 17.78%
    Cooling 17.03%
    Bitter 16.55%

     

    Flavor
    Bitter 61.81%
    Odorless 42.03%
    Sweet 39.57%
    Sweet-like 32.06%
    Bland 30.85%
    Fatty 24.76%
    Very mild 22.99%
    Very slight 21.5%
    Cauliflower 21.26%
    Naphthalic 20.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.7

    pKa est.
    6.41 (neutral)

    Molecular weight
    520.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4215°C

    Flash point

    • 252.35 ˚C est.

  • Synonyms

    • DTXSID801129261
    • Methyl 4-[(6-O-I+/--D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-3-hydroxybenzenepropanoate
    • 134860-04-1
    • Methyl 3-{4-[(6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyphenyl}propanoate
    • 134860-04-1

  • Applications

    Methyl 3-{4-[(6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyphenyl}propanoate (CAS 134860-04-1) is primarily used as a synthetic intermediate and building block in the preparation of glycosylated phenolic compounds; in the fragrance and flavor industries, it can serve as an aroma precursor or derivative for scent and taste formulations; in cosmetics and personal care, it may function as a glycosylated phenolic ingredient or formulation intermediate; in industrial manufacturing it is evaluated as a specialty chemical building block for routes to bioinspired glycoside-containing products; in pharmaceutical and agricultural R&D it is often studied as a starting material or scaffold for the synthesis of glycoside-containing compounds; it may also appear in household products as part of fragrance formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.0
    methanol 32.19
    isopropanol 5.17
    water 9.26
    ethyl acetate 2.21
    n-propanol 7.08
    acetone 12.66
    n-butanol 5.0
    acetonitrile 2.7
    DMF 69.25
    toluene 0.54
    isobutanol 1.85
    1,4-dioxane 17.32
    methyl acetate 2.65
    THF 30.54
    2-butanone 4.69
    n-pentanol 1.78
    sec-butanol 2.92
    n-hexane 0.04
    ethylene glycol 41.46
    NMP 50.29
    cyclohexane 0.18
    DMSO 379.41
    n-butyl acetate 0.29
    n-octanol 1.55
    chloroform 0.46
    n-propyl acetate 0.44
    acetic acid 48.72
    dichloromethane 0.73
    cyclohexanone 6.79
    propylene glycol 26.9
    isopropyl acetate 1.01
    DMAc 62.87
    2-ethoxyethanol 27.86
    isopentanol 1.75
    n-heptane 0.13
    ethyl formate 2.92
    1,2-dichloroethane 0.93
    n-hexanol 0.83
    2-methoxyethanol 92.37
    isobutyl acetate 0.15
    tetrachloromethane 0.14
    n-pentyl acetate 0.89
    transcutol 28.47
    n-heptanol 1.56
    ethylbenzene 0.15
    MIBK 1.12
    2-propoxyethanol 9.39
    tert-butanol 2.32
    MTBE 0.77
    2-butoxyethanol 7.26
    propionic acid 6.76
    o-xylene 0.41
    formic acid 111.36
    diethyl ether 2.21
    m-xylene 0.3
    p-xylene 0.15
    chlorobenzene 0.17
    dimethyl carbonate 5.3
    n-octane 0.1
    formamide 104.04
    cyclopentanone 14.98
    2-pentanone 4.11
    anisole 0.67
    cyclopentyl methyl ether 4.2
    gamma-butyrolactone 14.2
    1-methoxy-2-propanol 38.8
    pyridine 4.94
    3-pentanone 2.48
    furfural 12.35
    n-dodecane 0.07
    diethylene glycol 24.01
    diisopropyl ether 0.27
    tert-amyl alcohol 1.87
    acetylacetone 8.24
    n-hexadecane 0.07
    acetophenone 1.04
    methyl propionate 4.34
    isopentyl acetate 0.21
    trichloroethylene 1.15
    n-nonanol 1.49
    cyclohexanol 3.44
    benzyl alcohol 1.78
    2-ethylhexanol 0.3
    isooctanol 0.79
    dipropyl ether 0.97
    1,2-dichlorobenzene 0.14
    ethyl lactate 1.89
    propylene carbonate 2.39
    n-methylformamide 33.3
    2-pentanol 1.87
    n-pentane 0.1
    1-propoxy-2-propanol 4.44
    1-methoxy-2-propyl acetate 1.68
    2-(2-methoxypropoxy) propanol 5.45
    mesitylene 0.16
    ε-caprolactone 5.52
    p-cymene 0.11
    epichlorohydrin 9.42
    1,1,1-trichloroethane 0.21
    2-aminoethanol 30.86
    morpholine-4-carbaldehyde 52.18
    sulfolane 44.96
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 5.24
    n-hexyl acetate 1.1
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.71
    sec-butyl acetate 0.25
    tert-butyl acetate 0.93
    decalin 0.03
    glycerin 85.65
    diglyme 18.29
    acrylic acid 11.77
    isopropyl myristate 0.38
    n-butyric acid 6.1
    acetyl acetate 1.6
    di(2-ethylhexyl) phthalate 0.62
    ethyl propionate 0.67
    nitromethane 49.74
    1,2-diethoxyethane 2.86
    benzonitrile 0.54
    trioctyl phosphate 0.56
    1-bromopropane 0.35
    gamma-valerolactone 39.2
    n-decanol 1.0
    triethyl phosphate 0.4
    4-methyl-2-pentanol 0.53
    propionitrile 1.15
    vinylene carbonate 2.4
    1,1,2-trichlorotrifluoroethane 18.92
    DMS 1.21
    cumene 0.08
    2-octanol 0.89
    2-hexanone 0.78
    octyl acetate 0.82
    limonene 0.23
    1,2-dimethoxyethane 14.93
    ethyl orthosilicate 0.39
    tributyl phosphate 0.41
    diacetone alcohol 5.86
    N,N-dimethylaniline 0.63
    acrylonitrile 2.28
    aniline 2.06
    1,3-propanediol 40.15
    bromobenzene 0.11
    dibromomethane 0.38
    1,1,2,2-tetrachloroethane 1.25
    2-methyl-cyclohexyl acetate 0.3
    tetrabutyl urea 1.18
    diisobutyl methanol 0.22
    2-phenylethanol 0.84
    styrene 0.16
    dioctyl adipate 0.9
    dimethyl sulfate 13.2
    ethyl butyrate 0.42
    methyl lactate 12.71
    butyl lactate 1.88
    diethyl carbonate 0.26
    propanediol butyl ether 10.13
    triethyl orthoformate 0.61
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.11
    morpholine 26.5
    tert-butylamine 0.54
    n-dodecanol 0.67
    dimethoxymethane 31.35
    ethylene carbonate 1.88
    cyrene 9.54
    2-ethoxyethyl acetate 2.37
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.25
    4-methylpyridine 2.3
    dibutyl ether 0.79
    2,6-dimethyl-4-heptanol 0.22
    DEF 9.75
    dimethyl isosorbide 5.7
    tetrachloroethylene 0.96
    eugenol 2.55
    triacetin 2.5
    span 80 5.43
    1,4-butanediol 10.67
    1,1-dichloroethane 0.34
    2-methyl-1-pentanol 0.73
    methyl formate 20.79
    2-methyl-1-butanol 1.81
    n-decane 0.14
    butyronitrile 1.14
    3,7-dimethyl-1-octanol 0.52
    1-chlorooctane 0.32
    1-chlorotetradecane 0.12
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.02
    cyclooctane 0.1
    cyclopentanol 5.97
    tetrahydropyran 5.63
    tert-amyl methyl ether 1.03
    2,5,8-trioxanonane 14.16
    1-hexene 0.12
    2-isopropoxyethanol 7.36
    2,2,2-trifluoroethanol 18.3
    methyl butyrate 0.89

    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