Acetylgastrodin

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  • Identifiers

    CAS number
    59252-47-0

    Molecular formula
    C23H28O12

    SMILES
    CC(=O)OCC1=CC=C(C=C1)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.0%
    Floral 31.17%
    Grape 22.12%
    Balsamic 20.35%
    Clean 19.77%
    Fruity 17.91%
    Winey 17.24%
    Phenolic 17.09%
    Sour 16.92%
    Milky 16.86%

     

    Flavor
    Fruity 69.02%
    Bitter 57.58%
    Sweet 38.12%
    Mild 34.02%
    Grape 29.19%
    Tropical 28.85%
    Odorless 27.9%
    Floral 27.22%
    Creamy 24.37%
    Toffee 21.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    3.48 (weak acid)

    Molecular weight
    496.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    438°C

    Flash point

    • 220.6 ˚C est.

  • Synonyms

    • Acetylgastrodin
    • 59252-47-0
    • XQA4GK13X2
    • DTXSID70207983
    • beta-D-Glucopyranoside, 4-((acetyloxy)methyl)phenyl, tetraacetate
    • RefChem:109154
    • DTXCID20130474
    • UNII-XQA4GK13X2
    • [4-[(2S,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl acetate
    • SCHEMBL29362661
    • 1,2,3,4-Tetra-O-acetyl-1-C-{4-[(acetyloxy)methyl]phenyl}-beta-D-glucopyranose
    • 59252-47-0

  • Applications

    Acetylgastrodin (CAS 59252-47-0) is a gastrodin derivative primarily used as an intermediate in the synthesis of glycoside compounds and gastrodin analogs in pharmaceutical research and development. In chemical manufacturing, it serves as a building block for glycoside derivative synthesis and supports protecting-group strategies in synthetic sequences. In analytical chemistry and quality control, it is used as a reference standard for methods developed for related glycoside compounds. It is also evaluated in research settings to study glycoside stability and the overall synthetic sequence.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.57
    methanol 110.96
    isopropanol 34.57
    water 0.75
    ethyl acetate 60.13
    n-propanol 44.13
    acetone 182.1
    n-butanol 26.06
    acetonitrile 66.3
    DMF 401.64
    toluene 4.55
    isobutanol 20.93
    1,4-dioxane 112.05
    methyl acetate 103.7
    THF 247.74
    2-butanone 105.29
    n-pentanol 17.88
    sec-butanol 26.95
    n-hexane 0.53
    ethylene glycol 21.97
    NMP 534.63
    cyclohexane 0.56
    DMSO 706.9
    n-butyl acetate 24.48
    n-octanol 5.98
    chloroform 89.5
    n-propyl acetate 38.97
    acetic acid 289.09
    dichloromethane 118.3
    cyclohexanone 112.27
    propylene glycol 25.05
    isopropyl acetate 24.51
    DMAc 651.33
    2-ethoxyethanol 113.25
    isopentanol 13.95
    n-heptane 0.21
    ethyl formate 84.87
    1,2-dichloroethane 70.97
    n-hexanol 6.66
    2-methoxyethanol 206.04
    isobutyl acetate 14.57
    tetrachloromethane 7.02
    n-pentyl acetate 14.48
    transcutol 105.06
    n-heptanol 5.11
    ethylbenzene 3.62
    MIBK 16.08
    2-propoxyethanol 70.09
    tert-butanol 21.35
    MTBE 14.68
    2-butoxyethanol 39.3
    propionic acid 86.75
    o-xylene 3.82
    formic acid 180.86
    diethyl ether 24.19
    m-xylene 1.91
    p-xylene 5.36
    chlorobenzene 13.96
    dimethyl carbonate 68.15
    n-octane 0.15
    formamide 233.07
    cyclopentanone 200.52
    2-pentanone 50.48
    anisole 23.95
    cyclopentyl methyl ether 31.27
    gamma-butyrolactone 300.92
    1-methoxy-2-propanol 96.74
    pyridine 92.85
    3-pentanone 41.93
    furfural 215.02
    n-dodecane 0.2
    diethylene glycol 58.65
    diisopropyl ether 2.27
    tert-amyl alcohol 20.58
    acetylacetone 78.44
    n-hexadecane 0.23
    acetophenone 36.66
    methyl propionate 75.01
    isopentyl acetate 17.11
    trichloroethylene 140.33
    n-nonanol 6.04
    cyclohexanol 16.76
    benzyl alcohol 27.4
    2-ethylhexanol 3.99
    isooctanol 3.67
    dipropyl ether 10.29
    1,2-dichlorobenzene 16.1
    ethyl lactate 32.1
    propylene carbonate 111.83
    n-methylformamide 205.66
    2-pentanol 9.61
    n-pentane 0.41
    1-propoxy-2-propanol 34.48
    1-methoxy-2-propyl acetate 35.64
    2-(2-methoxypropoxy) propanol 43.81
    mesitylene 1.0
    ε-caprolactone 125.44
    p-cymene 1.77
    epichlorohydrin 237.24
    1,1,1-trichloroethane 33.97
    2-aminoethanol 41.48
    morpholine-4-carbaldehyde 337.19
    sulfolane 415.53
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 87.41
    n-hexyl acetate 18.77
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 49.54
    sec-butyl acetate 17.24
    tert-butyl acetate 17.29
    decalin 0.44
    glycerin 58.79
    diglyme 115.33
    acrylic acid 101.04
    isopropyl myristate 6.34
    n-butyric acid 74.26
    acetyl acetate 41.53
    di(2-ethylhexyl) phthalate 12.75
    ethyl propionate 39.36
    nitromethane 494.17
    1,2-diethoxyethane 27.77
    benzonitrile 23.91
    trioctyl phosphate 7.76
    1-bromopropane 21.38
    gamma-valerolactone 350.98
    n-decanol 4.07
    triethyl phosphate 19.69
    4-methyl-2-pentanol 3.54
    propionitrile 36.81
    vinylene carbonate 109.12
    1,1,2-trichlorotrifluoroethane 194.55
    DMS 30.79
    cumene 2.3
    2-octanol 3.0
    2-hexanone 35.84
    octyl acetate 10.99
    limonene 2.61
    1,2-dimethoxyethane 181.26
    ethyl orthosilicate 15.05
    tributyl phosphate 11.94
    diacetone alcohol 35.48
    N,N-dimethylaniline 16.92
    acrylonitrile 61.18
    aniline 20.98
    1,3-propanediol 62.42
    bromobenzene 9.73
    dibromomethane 53.39
    1,1,2,2-tetrachloroethane 98.57
    2-methyl-cyclohexyl acetate 18.0
    tetrabutyl urea 20.89
    diisobutyl methanol 1.73
    2-phenylethanol 14.21
    styrene 5.02
    dioctyl adipate 18.41
    dimethyl sulfate 158.74
    ethyl butyrate 25.34
    methyl lactate 63.12
    butyl lactate 18.12
    diethyl carbonate 22.01
    propanediol butyl ether 26.68
    triethyl orthoformate 20.16
    p-tert-butyltoluene 1.35
    methyl 4-tert-butylbenzoate 26.96
    morpholine 154.24
    tert-butylamine 6.83
    n-dodecanol 2.84
    dimethoxymethane 157.54
    ethylene carbonate 85.75
    cyrene 72.5
    2-ethoxyethyl acetate 30.93
    2-ethylhexyl acetate 13.24
    1,2,4-trichlorobenzene 27.37
    4-methylpyridine 71.56
    dibutyl ether 7.84
    2,6-dimethyl-4-heptanol 1.73
    DEF 99.75
    dimethyl isosorbide 68.44
    tetrachloroethylene 56.03
    eugenol 26.75
    triacetin 35.26
    span 80 24.79
    1,4-butanediol 23.03
    1,1-dichloroethane 45.46
    2-methyl-1-pentanol 12.82
    methyl formate 180.58
    2-methyl-1-butanol 17.98
    n-decane 0.35
    butyronitrile 28.21
    3,7-dimethyl-1-octanol 4.11
    1-chlorooctane 2.52
    1-chlorotetradecane 1.0
    n-nonane 0.27
    undecane 0.26
    tert-butylcyclohexane 0.28
    cyclooctane 0.13
    cyclopentanol 35.76
    tetrahydropyran 55.27
    tert-amyl methyl ether 13.13
    2,5,8-trioxanonane 77.27
    1-hexene 3.11
    2-isopropoxyethanol 53.98
    2,2,2-trifluoroethanol 108.6
    methyl butyrate 56.3

    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