2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-[2-(acetyloxy)ethylidene]-2-(I(2)-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate

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  • Identifiers

    CAS number
    57799-95-8

    Molecular formula
    C27H34O14

    SMILES
    CC(=O)OC/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.67%
    Sweet 27.94%
    Vanilla 20.57%
    Milky 20.0%
    Lactonic 17.9%
    Balsamic 16.67%
    Caramellic 16.63%
    Creamy 16.42%
    Cooling 16.42%
    Spicy 16.24%

     

    Flavor
    Bitter 82.42%
    Odorless 29.05%
    Bland 28.21%
    Sweet-like 23.63%
    Very mild 21.46%
    Mild 20.66%
    Cedarleaf 20.09%
    Parsley 19.98%
    Heather 19.62%
    Ethyl benzoate 19.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    4.13 (weak acid)

    Molecular weight
    582.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1932°C

    Flash point

    • 264.27 ˚C est.

  • Synonyms

    • 10-Acetoxyligustroside
    • CHEBI:191694
    • DTXSID901101149
    • 2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-[2-(acetyloxy)ethylidene]-2-(I(2)-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate
    • 57799-95-8
    • methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
    • 57799-95-8

  • Applications

    Chemical name: 2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-[2-(acetyloxy)ethylidene]-2-(I(2)-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate; CAS 57799-95-8. This glycosylated phenethyl ester is typically used as an intermediate and fragrance-related scaffold in real-world applications: as a fragrance ingredient or precursor in perfumery, as a flavor/aroma precursor in flavor applications where the aroma can be released upon hydrolysis, and as a fragrance component or delivery intermediate in cosmetics/personal care formulations. It also serves as a protected glycoside-building block in pharmaceutical and natural-product synthesis, enabling selective transformations of the aglycone and sugar moieties. In household product formulations, it may function as a scent modifier or aroma-delivery compound, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.89
    methanol 27.55
    isopropanol 1.04
    water 0.32
    ethyl acetate 0.78
    n-propanol 3.38
    acetone 2.88
    n-butanol 1.88
    acetonitrile 0.71
    DMF 75.78
    toluene 0.11
    isobutanol 0.86
    1,4-dioxane 5.05
    methyl acetate 1.52
    THF 8.05
    2-butanone 2.49
    n-pentanol 0.66
    sec-butanol 1.06
    n-hexane 0.01
    ethylene glycol 12.34
    NMP 63.79
    cyclohexane 0.02
    DMSO 90.73
    n-butyl acetate 0.13
    n-octanol 0.35
    chloroform 0.74
    n-propyl acetate 0.28
    acetic acid 25.9
    dichloromethane 1.09
    cyclohexanone 3.32
    propylene glycol 15.22
    isopropyl acetate 0.3
    DMAc 64.79
    2-ethoxyethanol 11.82
    isopentanol 0.65
    n-heptane 0.01
    ethyl formate 2.44
    1,2-dichloroethane 0.65
    n-hexanol 0.18
    2-methoxyethanol 45.21
    isobutyl acetate 0.09
    tetrachloromethane 0.09
    n-pentyl acetate 0.32
    transcutol 10.81
    n-heptanol 0.36
    ethylbenzene 0.04
    MIBK 0.35
    2-propoxyethanol 4.51
    tert-butanol 0.52
    MTBE 0.21
    2-butoxyethanol 3.41
    propionic acid 5.21
    o-xylene 0.09
    formic acid 55.09
    diethyl ether 0.43
    m-xylene 0.06
    p-xylene 0.04
    chlorobenzene 0.09
    dimethyl carbonate 3.38
    n-octane 0.01
    formamide 47.24
    cyclopentanone 6.86
    2-pentanone 1.31
    anisole 0.3
    cyclopentyl methyl ether 0.83
    gamma-butyrolactone 9.62
    1-methoxy-2-propanol 17.31
    pyridine 2.11
    3-pentanone 1.03
    furfural 10.81
    n-dodecane 0.01
    diethylene glycol 9.26
    diisopropyl ether 0.04
    tert-amyl alcohol 0.62
    acetylacetone 2.27
    n-hexadecane 0.01
    acetophenone 0.53
    methyl propionate 2.11
    isopentyl acetate 0.1
    trichloroethylene 1.58
    n-nonanol 0.35
    cyclohexanol 0.71
    benzyl alcohol 0.81
    2-ethylhexanol 0.08
    isooctanol 0.2
    dipropyl ether 0.2
    1,2-dichlorobenzene 0.11
    ethyl lactate 1.25
    propylene carbonate 2.09
    n-methylformamide 30.99
    2-pentanol 0.43
    n-pentane 0.01
    1-propoxy-2-propanol 1.74
    1-methoxy-2-propyl acetate 0.73
    2-(2-methoxypropoxy) propanol 2.93
    mesitylene 0.03
    ε-caprolactone 3.1
    p-cymene 0.02
    epichlorohydrin 6.7
    1,1,1-trichloroethane 0.16
    2-aminoethanol 17.45
    morpholine-4-carbaldehyde 37.96
    sulfolane 28.6
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.38
    n-hexyl acetate 0.44
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.42
    sec-butyl acetate 0.13
    tert-butyl acetate 0.27
    decalin 0.01
    glycerin 44.58
    diglyme 8.8
    acrylic acid 10.23
    isopropyl myristate 0.1
    n-butyric acid 3.94
    acetyl acetate 0.62
    di(2-ethylhexyl) phthalate 0.31
    ethyl propionate 0.43
    nitromethane 29.88
    1,2-diethoxyethane 0.73
    benzonitrile 0.27
    trioctyl phosphate 0.22
    1-bromopropane 0.17
    gamma-valerolactone 26.99
    n-decanol 0.21
    triethyl phosphate 0.24
    4-methyl-2-pentanol 0.13
    propionitrile 0.65
    vinylene carbonate 2.84
    1,1,2-trichlorotrifluoroethane 18.84
    DMS 0.59
    cumene 0.02
    2-octanol 0.17
    2-hexanone 0.41
    octyl acetate 0.26
    limonene 0.04
    1,2-dimethoxyethane 8.48
    ethyl orthosilicate 0.21
    tributyl phosphate 0.2
    diacetone alcohol 1.94
    N,N-dimethylaniline 0.28
    acrylonitrile 1.72
    aniline 0.62
    1,3-propanediol 14.68
    bromobenzene 0.06
    dibromomethane 0.32
    1,1,2,2-tetrachloroethane 1.23
    2-methyl-cyclohexyl acetate 0.16
    tetrabutyl urea 0.53
    diisobutyl methanol 0.04
    2-phenylethanol 0.27
    styrene 0.04
    dioctyl adipate 0.36
    dimethyl sulfate 8.97
    ethyl butyrate 0.21
    methyl lactate 8.56
    butyl lactate 0.95
    diethyl carbonate 0.16
    propanediol butyl ether 4.36
    triethyl orthoformate 0.29
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.02
    morpholine 9.72
    tert-butylamine 0.12
    n-dodecanol 0.12
    dimethoxymethane 16.34
    ethylene carbonate 1.66
    cyrene 6.24
    2-ethoxyethyl acetate 0.99
    2-ethylhexyl acetate 0.07
    1,2,4-trichlorobenzene 0.21
    4-methylpyridine 0.99
    dibutyl ether 0.17
    2,6-dimethyl-4-heptanol 0.04
    DEF 4.81
    dimethyl isosorbide 3.24
    tetrachloroethylene 0.9
    eugenol 1.39
    triacetin 1.18
    span 80 2.37
    1,4-butanediol 3.91
    1,1-dichloroethane 0.23
    2-methyl-1-pentanol 0.33
    methyl formate 17.72
    2-methyl-1-butanol 0.86
    n-decane 0.01
    butyronitrile 0.45
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.56
    tetrahydropyran 1.2
    tert-amyl methyl ether 0.28
    2,5,8-trioxanonane 6.07
    1-hexene 0.03
    2-isopropoxyethanol 2.65
    2,2,2-trifluoroethanol 9.92
    methyl butyrate 0.75

    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