Gastrodin

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  • Identifiers

    CAS number
    62499-27-8

    Molecular formula
    C13H18O7

    SMILES
    C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 59.94%
    Odorless 52.64%
    Vanilla 47.03%
    Bitter 26.61%
    Creamy 26.1%
    Balsamic 26.06%
    Phenolic 25.22%
    Milky 23.69%
    Caramellic 23.18%
    Powdery 22.53%

     

    Flavor
    Sweet 69.18%
    Bitter 66.12%
    Odorless 39.13%
    Sweet-like 29.08%
    Vanilla 27.45%
    Very slight 22.02%
    Naphthalic 21.71%
    Cauliflower 21.63%
    Mild 21.18%
    Very mild 20.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    6.52 (neutral)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1390°C

    Flash point

    • 244.97 ˚C est.

  • Synonyms

    • Gastrodin
    • 62499-27-8
    • Gastrodine
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
    • 5YS9U2W3RQ
    • DTXSID30978086
    • beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)oxane-3,4,5-triol
    • RefChem:37313
    • DTXCID301405414
    • 4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside
    • Gastrodin Hemihydrate
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol
    • b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
    • CHEMBL274739
    • MFCD00272169
    • UNII-5YS9U2W3RQ
    • Gastrodin CRS
    • ss-D-Glucopyranoside, 4-(hydroxymethyl)phenyl; 4-(Hydroxymethyl)phenyl ss-D-glucopyranoside; 4-(ss-D-Glucopyranosyl)-benzylalcohol; 4-(ss-D-Glucopyranosyloxy)benzyl alcohol; 4-Hydroxybenzyl alcohol 4-O-ss-D-glucopyranoside; Gastrodin
    • Gastrodin (Standard)
    • Gastrodin (Gastrodine)
    • GASTRODIN [MI]
    • 4-Hydroxybenzyl alcohol;
    • (-)-GASTRODIN
    • 4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside
    • GASTRODIN [WHO-DD]
    • 4-O-beta-D-Glucopyranoside;
    • orb1304755
    • SCHEMBL1076037
    • Gastrodin, >=98% (HPLC)
    • CHEBI:80828
    • HY-N0115R
    • GLXC-03177
    • HMS3884L15
    • BB_NC-01053
    • HY-N0115
    • MSK40094
    • BDBM50177403
    • s2383
    • 4-hydroxymethylphenyl beta-D-glucoside
    • 4-hydroxymethylphenyl-beta-D-glucoside
    • AKOS015951256
    • AC-8028
    • CCG-267336
    • CS-7969
    • EBC-617079
    • MG11579
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
    • NCGC00346601-02
    • 4-beta- D Glucopyranosyloxybenzyl alcohol
    • 4Hydroxybenzyl alcohol 4-O-b-D-glucoside
    • AS-17473
    • DA-53519
    • Gastrodin, from Gastrodia alata, >=98%
    • SY076539
    • 4-(beta-d-glucopyranosyloxy)-benzyl alcohol
    • 4-[beta-d-glucopyranosyloxy] benzyl alcohol
    • NS00124520
    • 4-(Hydroxymethyl)phenylbeta-D-Glucopyranoside
    • C16964
    • 4-(.BETA.-D-GLUCOPYRANOSYL)-BENZYLALCOHOL
    • 4-(Hydroxymethyl)phenyl beta- D -glucopyranoside;
    • 499G278
    • A833810
    • F808012
    • Q5526833
    • 4-(.BETA.-D-GLUCOPYRANOSYLOXY)BENZYL ALCOHOL
    • .BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL
    • .BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-
    • 4-HYDROXYBENZYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE
    • NCGC00346601-02_C13H18O7_beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2H-pyran-3,4,5-triol
    • 4-(Hydroxymethyl)phenyl beta-D-glucopyranoside; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
    • 62499-27-8

  • Applications

    Gastrodin (CAS 62499-27-8) is primarily encountered in pharmaceutical and chemical research contexts as a natural product glycoside and a versatile building block for glycoside derivatives; in industry it is commonly evaluated as an intermediate for the synthesis of glycosylated compounds and related pharmacologically active structures; in cosmetics and personal care, it is explored as a bioactive ingredient with potential antioxidant activity and skin-conditioning properties; in nutraceutical or functional-ingredient research it is sometimes studied for inclusion in formulation research; in academic and process-development settings it serves as a reference compound for glycoside chemistry and as a starting point for glycoside synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.12
    methanol 47.13
    isopropanol 5.4
    water 60.35
    ethyl acetate 2.81
    n-propanol 4.85
    acetone 4.77
    n-butanol 26.37
    acetonitrile 3.03
    DMF 105.5
    toluene 1.79
    isobutanol 2.08
    1,4-dioxane 13.33
    methyl acetate 1.33
    THF 16.84
    2-butanone 1.85
    n-pentanol 1.86
    sec-butanol 3.92
    n-hexane 0.13
    ethylene glycol 142.69
    NMP 42.14
    cyclohexane 1.78
    DMSO 501.57
    n-butyl acetate 0.53
    n-octanol 2.21
    chloroform 0.22
    n-propyl acetate 0.53
    acetic acid 60.74
    dichloromethane 0.2
    cyclohexanone 5.68
    propylene glycol 52.08
    isopropyl acetate 1.73
    DMAc 87.61
    2-ethoxyethanol 40.78
    isopentanol 7.7
    n-heptane 0.7
    ethyl formate 2.49
    1,2-dichloroethane 0.6
    n-hexanol 2.4
    2-methoxyethanol 184.86
    isobutyl acetate 0.27
    tetrachloromethane 0.19
    n-pentyl acetate 0.97
    transcutol 68.23
    n-heptanol 2.96
    ethylbenzene 0.55
    MIBK 2.47
    2-propoxyethanol 18.06
    tert-butanol 7.1
    MTBE 1.4
    2-butoxyethanol 11.62
    propionic acid 7.53
    o-xylene 1.95
    formic acid 337.17
    diethyl ether 2.68
    m-xylene 1.56
    p-xylene 0.44
    chlorobenzene 0.31
    dimethyl carbonate 7.14
    n-octane 0.39
    formamide 316.32
    cyclopentanone 7.69
    2-pentanone 4.3
    anisole 1.54
    cyclopentyl methyl ether 7.6
    gamma-butyrolactone 10.27
    1-methoxy-2-propanol 88.76
    pyridine 4.81
    3-pentanone 2.57
    furfural 15.13
    n-dodecane 0.22
    diethylene glycol 66.75
    diisopropyl ether 0.83
    tert-amyl alcohol 5.19
    acetylacetone 9.11
    n-hexadecane 0.25
    acetophenone 2.46
    methyl propionate 4.33
    isopentyl acetate 0.63
    trichloroethylene 0.85
    n-nonanol 2.4
    cyclohexanol 13.37
    benzyl alcohol 4.18
    2-ethylhexanol 1.32
    isooctanol 2.11
    dipropyl ether 2.3
    1,2-dichlorobenzene 0.35
    ethyl lactate 4.88
    propylene carbonate 3.69
    n-methylformamide 42.06
    2-pentanol 6.7
    n-pentane 0.39
    1-propoxy-2-propanol 9.95
    1-methoxy-2-propyl acetate 4.02
    2-(2-methoxypropoxy) propanol 14.3
    mesitylene 1.08
    ε-caprolactone 5.64
    p-cymene 0.72
    epichlorohydrin 6.03
    1,1,1-trichloroethane 0.22
    2-aminoethanol 73.82
    morpholine-4-carbaldehyde 60.15
    sulfolane 45.18
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 4.65
    n-hexyl acetate 1.49
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 21.56
    sec-butyl acetate 0.44
    tert-butyl acetate 2.54
    decalin 0.22
    glycerin 213.66
    diglyme 36.01
    acrylic acid 16.41
    isopropyl myristate 0.95
    n-butyric acid 13.21
    acetyl acetate 2.63
    di(2-ethylhexyl) phthalate 1.77
    ethyl propionate 0.88
    nitromethane 44.41
    1,2-diethoxyethane 4.11
    benzonitrile 1.12
    trioctyl phosphate 1.52
    1-bromopropane 0.34
    gamma-valerolactone 23.39
    n-decanol 1.96
    triethyl phosphate 1.54
    4-methyl-2-pentanol 2.47
    propionitrile 1.34
    vinylene carbonate 3.43
    1,1,2-trichlorotrifluoroethane 31.08
    DMS 2.28
    cumene 0.38
    2-octanol 1.57
    2-hexanone 0.72
    octyl acetate 1.41
    limonene 1.18
    1,2-dimethoxyethane 21.69
    ethyl orthosilicate 1.52
    tributyl phosphate 1.28
    diacetone alcohol 15.01
    N,N-dimethylaniline 2.28
    acrylonitrile 2.79
    aniline 4.81
    1,3-propanediol 132.88
    bromobenzene 0.22
    dibromomethane 0.17
    1,1,2,2-tetrachloroethane 1.27
    2-methyl-cyclohexyl acetate 1.21
    tetrabutyl urea 2.9
    diisobutyl methanol 1.43
    2-phenylethanol 3.07
    styrene 0.48
    dioctyl adipate 2.09
    dimethyl sulfate 18.78
    ethyl butyrate 0.95
    methyl lactate 25.56
    butyl lactate 3.26
    diethyl carbonate 0.82
    propanediol butyl ether 16.45
    triethyl orthoformate 1.72
    p-tert-butyltoluene 0.82
    methyl 4-tert-butylbenzoate 6.4
    morpholine 22.94
    tert-butylamine 2.19
    n-dodecanol 1.6
    dimethoxymethane 35.65
    ethylene carbonate 2.77
    cyrene 19.34
    2-ethoxyethyl acetate 2.48
    2-ethylhexyl acetate 0.44
    1,2,4-trichlorobenzene 0.61
    4-methylpyridine 2.81
    dibutyl ether 1.35
    2,6-dimethyl-4-heptanol 1.43
    DEF 16.62
    dimethyl isosorbide 18.37
    tetrachloroethylene 1.46
    eugenol 7.72
    triacetin 4.79
    span 80 11.49
    1,4-butanediol 21.19
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 1.55
    methyl formate 19.88
    2-methyl-1-butanol 5.28
    n-decane 0.41
    butyronitrile 2.05
    3,7-dimethyl-1-octanol 1.73
    1-chlorooctane 0.62
    1-chlorotetradecane 0.34
    n-nonane 0.37
    undecane 0.29
    tert-butylcyclohexane 0.11
    cyclooctane 0.89
    cyclopentanol 8.09
    tetrahydropyran 6.0
    tert-amyl methyl ether 2.23
    2,5,8-trioxanonane 33.16
    1-hexene 0.22
    2-isopropoxyethanol 11.8
    2,2,2-trifluoroethanol 30.52
    methyl butyrate 1.23

    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