beta-D-Glucopyranoside, 3-hydroxy-4-(hydroxymethyl)phenyl, 6-benzoate

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  • Identifiers

    CAS number
    113270-18-1

    Molecular formula
    C20H22O9

    SMILES
    C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 56.34%
    Sweet 54.12%
    Vanilla 39.97%
    Balsamic 36.43%
    Phenolic 26.87%
    Bitter 25.24%
    Spicy 23.93%
    Powdery 21.9%
    Creamy 21.17%
    Aromatic 21.07%

     

    Flavor
    Bitter 75.72%
    Odorless 35.0%
    Bland 31.47%
    Sweet-like 27.16%
    Very mild 22.51%
    Mild 21.01%
    Ethyl benzoate 20.71%
    Cedarleaf 20.36%
    Parsley 20.36%
    Orange flower 20.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.5 (neutral)

    Molecular weight
    406.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1954°C

    Flash point

    • 263.22 ˚C est.

  • Synonyms

    • 113270-18-1
    • ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-(hydroxymethyl)phenoxy)oxan-2-yl)methyl benzoate
    • [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
    • RefChem:119299
    • beta-D-Glucopyranoside, 3-hydroxy-4-(hydroxymethyl)phenyl, 6-benzoate
    • DTXSID401163972
    • 3-Hydroxy-4-(hydroxymethyl)phenyl 6-O-benzoyl-beta-D-glucopyranoside
    • I(2)-D-Glucopyranoside, 3-hydroxy-4-(hydroxymethyl)phenyl, 6-benzoate
    • 113270-18-1

  • Applications

    beta-D-Glucopyranoside, 3-hydroxy-4-(hydroxymethyl)phenyl, 6-benzoate (CAS 113270-18-1) is used in fragrance and flavor chemistry as a glycoside that can act as an aroma reservoir, releasing the aglycone under enzymatic or hydrolytic conditions; in perfumery and cosmetics/personal care it is evaluated as a fragrance intermediate or ingredient to modulate scent release; in household products it may serve as a scent component; in industrial manufacturing it functions as an intermediate for the synthesis of phenolic glycosides and related derivatives; the glycosylated structure can influence solubility and formulation stability, with release controlled by processing or formulation conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.4
    methanol 48.38
    isopropanol 10.8
    water 2.06
    ethyl acetate 2.66
    n-propanol 15.47
    acetone 26.47
    n-butanol 12.87
    acetonitrile 4.02
    DMF 94.39
    toluene 1.01
    isobutanol 4.06
    1,4-dioxane 19.87
    methyl acetate 3.82
    THF 57.54
    2-butanone 9.93
    n-pentanol 2.96
    sec-butanol 7.85
    n-hexane 0.04
    ethylene glycol 56.22
    NMP 49.91
    cyclohexane 0.19
    DMSO 613.35
    n-butyl acetate 0.33
    n-octanol 2.58
    chloroform 0.34
    n-propyl acetate 0.47
    acetic acid 57.19
    dichloromethane 0.43
    cyclohexanone 11.44
    propylene glycol 52.92
    isopropyl acetate 1.55
    DMAc 123.42
    2-ethoxyethanol 50.66
    isopentanol 4.63
    n-heptane 0.16
    ethyl formate 3.24
    1,2-dichloroethane 0.82
    n-hexanol 1.5
    2-methoxyethanol 177.2
    isobutyl acetate 0.21
    tetrachloromethane 0.12
    n-pentyl acetate 1.19
    transcutol 66.28
    n-heptanol 2.77
    ethylbenzene 0.25
    MIBK 2.72
    2-propoxyethanol 18.65
    tert-butanol 7.13
    MTBE 1.7
    2-butoxyethanol 12.0
    propionic acid 10.78
    o-xylene 0.74
    formic acid 115.34
    diethyl ether 3.37
    m-xylene 0.6
    p-xylene 0.23
    chlorobenzene 0.22
    dimethyl carbonate 7.64
    n-octane 0.12
    formamide 149.83
    cyclopentanone 23.02
    2-pentanone 8.56
    anisole 1.32
    cyclopentyl methyl ether 6.9
    gamma-butyrolactone 19.59
    1-methoxy-2-propanol 90.35
    pyridine 6.52
    3-pentanone 4.31
    furfural 13.72
    n-dodecane 0.1
    diethylene glycol 42.18
    diisopropyl ether 0.45
    tert-amyl alcohol 5.56
    acetylacetone 14.75
    n-hexadecane 0.11
    acetophenone 1.85
    methyl propionate 6.07
    isopentyl acetate 0.42
    trichloroethylene 1.45
    n-nonanol 2.75
    cyclohexanol 7.05
    benzyl alcohol 3.36
    2-ethylhexanol 0.65
    isooctanol 1.82
    dipropyl ether 1.53
    1,2-dichlorobenzene 0.23
    ethyl lactate 3.73
    propylene carbonate 3.42
    n-methylformamide 45.32
    2-pentanol 4.61
    n-pentane 0.11
    1-propoxy-2-propanol 9.28
    1-methoxy-2-propyl acetate 3.33
    2-(2-methoxypropoxy) propanol 13.45
    mesitylene 0.34
    ε-caprolactone 7.14
    p-cymene 0.24
    epichlorohydrin 15.6
    1,1,1-trichloroethane 0.25
    2-aminoethanol 63.78
    morpholine-4-carbaldehyde 52.12
    sulfolane 63.53
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 9.06
    n-hexyl acetate 1.86
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 20.83
    sec-butyl acetate 0.35
    tert-butyl acetate 2.09
    decalin 0.05
    glycerin 125.99
    diglyme 35.12
    acrylic acid 17.54
    isopropyl myristate 0.88
    n-butyric acid 9.05
    acetyl acetate 2.11
    di(2-ethylhexyl) phthalate 1.57
    ethyl propionate 0.8
    nitromethane 68.83
    1,2-diethoxyethane 5.05
    benzonitrile 0.92
    trioctyl phosphate 1.3
    1-bromopropane 0.36
    gamma-valerolactone 45.19
    n-decanol 2.01
    triethyl phosphate 0.93
    4-methyl-2-pentanol 1.44
    propionitrile 1.97
    vinylene carbonate 3.23
    1,1,2-trichlorotrifluoroethane 29.38
    DMS 2.22
    cumene 0.15
    2-octanol 1.52
    2-hexanone 1.17
    octyl acetate 1.53
    limonene 0.47
    1,2-dimethoxyethane 25.86
    ethyl orthosilicate 0.9
    tributyl phosphate 1.04
    diacetone alcohol 14.3
    N,N-dimethylaniline 1.3
    acrylonitrile 3.81
    aniline 3.51
    1,3-propanediol 77.47
    bromobenzene 0.14
    dibromomethane 0.24
    1,1,2,2-tetrachloroethane 1.63
    2-methyl-cyclohexyl acetate 0.76
    tetrabutyl urea 2.49
    diisobutyl methanol 0.65
    2-phenylethanol 1.89
    styrene 0.25
    dioctyl adipate 2.02
    dimethyl sulfate 17.86
    ethyl butyrate 0.66
    methyl lactate 23.11
    butyl lactate 3.38
    diethyl carbonate 0.53
    propanediol butyl ether 16.31
    triethyl orthoformate 1.15
    p-tert-butyltoluene 0.28
    methyl 4-tert-butylbenzoate 5.58
    morpholine 39.1
    tert-butylamine 1.4
    n-dodecanol 1.39
    dimethoxymethane 61.59
    ethylene carbonate 2.44
    cyrene 16.47
    2-ethoxyethyl acetate 3.53
    2-ethylhexyl acetate 0.27
    1,2,4-trichlorobenzene 0.46
    4-methylpyridine 3.06
    dibutyl ether 1.33
    2,6-dimethyl-4-heptanol 0.65
    DEF 14.47
    dimethyl isosorbide 14.63
    tetrachloroethylene 1.23
    eugenol 6.31
    triacetin 5.03
    span 80 10.21
    1,4-butanediol 16.41
    1,1-dichloroethane 0.32
    2-methyl-1-pentanol 1.67
    methyl formate 25.87
    2-methyl-1-butanol 4.55
    n-decane 0.2
    butyronitrile 1.78
    3,7-dimethyl-1-octanol 1.54
    1-chlorooctane 0.52
    1-chlorotetradecane 0.23
    n-nonane 0.16
    undecane 0.14
    tert-butylcyclohexane 0.03
    cyclooctane 0.12
    cyclopentanol 10.45
    tetrahydropyran 9.03
    tert-amyl methyl ether 2.25
    2,5,8-trioxanonane 28.39
    1-hexene 0.15
    2-isopropoxyethanol 13.62
    2,2,2-trifluoroethanol 18.21
    methyl butyrate 1.13

    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