Glucoalyssin

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  • Identifiers

    CAS number
    499-37-6

    Molecular formula
    C13H25NO10S3

    SMILES
    CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 57.16%
    Meaty 46.5%
    Savory 41.54%
    Roasted 36.97%
    Sulfurous 29.85%
    Cooked 29.16%
    Onion 21.65%
    Beefy 19.37%
    Fatty 14.19%
    Milky 13.52%

     

    Flavor
    Bitter 83.56%
    Bland 28.35%
    Odorless 26.22%
    Sweet-like 21.31%
    Cedarleaf 20.65%
    Nitrile 19.96%
    Gooseberry 19.34%
    Bouillon 19.31%
    Parsley 19.25%
    Mild 19.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.7

    pKa est.
    6.97 (neutral)

    Molecular weight
    451.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1788°C

    Flash point

    • 279.23 ˚C est.

  • Synonyms

    • Glucoalyssin
    • beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)
    • 499-37-6
    • 1-Thio-beta-D-glucopyranose 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)
    • CHEBI:5395
    • 1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose
    • 1-S-((1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl)-1-thio-beta-D-glucopyranose
    • RefChem:143593
    • 5-Methylsulphinylpentyl glucosinolate
    • 5-Methylsulfinylpentyl glucosinolic acid
    • 5-Methylsulphinylpentyl glucosinolic acid
    • b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)
    • b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)
    • b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)
    • b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)
    • beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)
    • beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)
    • beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)
    • I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)
    • I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)
    • I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)
    • I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate
    • 5-methylsulfinylpentyl glucosinolate
    • SCHEMBL29614945
    • HY-N12953
    • CS-1098611
    • Q27106748
    • 499-37-6

  • Applications

    Glucoalyssin (CAS 499-37-6) may serve as an intermediate or functional additive in several real-world applications, including fragrance and flavor precursors, cosmetics and personal care formulations, household and industrial cleaning products, and as a processing aid or modifier for polymers/plastics and coatings/inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.67
    methanol 10.22
    isopropanol 0.52
    water 48.48
    ethyl acetate 0.23
    n-propanol 0.83
    acetone 1.81
    n-butanol 0.5
    acetonitrile 0.61
    DMF 28.97
    toluene 0.18
    isobutanol 0.34
    1,4-dioxane 0.78
    methyl acetate 0.35
    THF 1.69
    2-butanone 0.58
    n-pentanol 0.31
    sec-butanol 0.34
    n-hexane 0.02
    ethylene glycol 15.52
    NMP 37.41
    cyclohexane 0.12
    DMSO 75.78
    n-butyl acetate 0.22
    n-octanol 0.3
    chloroform 0.23
    n-propyl acetate 0.2
    acetic acid 13.77
    dichloromethane 0.35
    cyclohexanone 1.9
    propylene glycol 7.94
    isopropyl acetate 0.17
    DMAc 19.0
    2-ethoxyethanol 4.27
    isopentanol 0.31
    n-heptane 0.06
    ethyl formate 0.81
    1,2-dichloroethane 0.4
    n-hexanol 0.37
    2-methoxyethanol 13.88
    isobutyl acetate 0.09
    tetrachloromethane 0.09
    n-pentyl acetate 0.28
    transcutol 6.4
    n-heptanol 0.46
    ethylbenzene 0.1
    MIBK 0.34
    2-propoxyethanol 3.2
    tert-butanol 0.42
    MTBE 0.08
    2-butoxyethanol 2.29
    propionic acid 2.0
    o-xylene 0.22
    formic acid 82.25
    diethyl ether 0.15
    m-xylene 0.17
    p-xylene 0.12
    chlorobenzene 0.1
    dimethyl carbonate 1.28
    n-octane 0.04
    formamide 76.9
    cyclopentanone 3.0
    2-pentanone 0.57
    anisole 0.23
    cyclopentyl methyl ether 0.62
    gamma-butyrolactone 3.87
    1-methoxy-2-propanol 5.5
    pyridine 1.07
    3-pentanone 0.46
    furfural 6.53
    n-dodecane 0.02
    diethylene glycol 10.9
    diisopropyl ether 0.06
    tert-amyl alcohol 0.31
    acetylacetone 1.7
    n-hexadecane 0.03
    acetophenone 0.69
    methyl propionate 0.61
    isopentyl acetate 0.19
    trichloroethylene 0.66
    n-nonanol 0.32
    cyclohexanol 0.67
    benzyl alcohol 0.81
    2-ethylhexanol 0.19
    isooctanol 0.26
    dipropyl ether 0.22
    1,2-dichlorobenzene 0.14
    ethyl lactate 1.17
    propylene carbonate 1.29
    n-methylformamide 13.22
    2-pentanol 0.22
    n-pentane 0.04
    1-propoxy-2-propanol 1.66
    1-methoxy-2-propyl acetate 0.77
    2-(2-methoxypropoxy) propanol 2.55
    mesitylene 0.13
    ε-caprolactone 1.41
    p-cymene 0.12
    epichlorohydrin 1.56
    1,1,1-trichloroethane 0.11
    2-aminoethanol 10.43
    morpholine-4-carbaldehyde 15.0
    sulfolane 21.19
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.45
    n-hexyl acetate 0.31
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.51
    sec-butyl acetate 0.1
    tert-butyl acetate 0.23
    decalin 0.03
    glycerin 36.2
    diglyme 4.89
    acrylic acid 5.55
    isopropyl myristate 0.13
    n-butyric acid 1.25
    acetyl acetate 0.34
    di(2-ethylhexyl) phthalate 0.43
    ethyl propionate 0.21
    nitromethane 10.58
    1,2-diethoxyethane 0.39
    benzonitrile 0.44
    trioctyl phosphate 0.33
    1-bromopropane 0.09
    gamma-valerolactone 7.74
    n-decanol 0.24
    triethyl phosphate 0.3
    4-methyl-2-pentanol 0.13
    propionitrile 0.33
    vinylene carbonate 1.56
    1,1,2-trichlorotrifluoroethane 9.89
    DMS 0.55
    cumene 0.08
    2-octanol 0.19
    2-hexanone 0.28
    octyl acetate 0.25
    limonene 0.19
    1,2-dimethoxyethane 2.16
    ethyl orthosilicate 0.23
    tributyl phosphate 0.3
    diacetone alcohol 1.58
    N,N-dimethylaniline 0.39
    acrylonitrile 1.01
    aniline 0.54
    1,3-propanediol 5.74
    bromobenzene 0.07
    dibromomethane 0.19
    1,1,2,2-tetrachloroethane 0.63
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.82
    diisobutyl methanol 0.12
    2-phenylethanol 0.69
    styrene 0.1
    dioctyl adipate 0.37
    dimethyl sulfate 4.89
    ethyl butyrate 0.24
    methyl lactate 4.17
    butyl lactate 1.09
    diethyl carbonate 0.2
    propanediol butyl ether 3.58
    triethyl orthoformate 0.29
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 1.37
    morpholine 1.54
    tert-butylamine 0.15
    n-dodecanol 0.18
    dimethoxymethane 4.55
    ethylene carbonate 0.91
    cyrene 7.14
    2-ethoxyethyl acetate 0.55
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.23
    4-methylpyridine 0.58
    dibutyl ether 0.13
    2,6-dimethyl-4-heptanol 0.12
    DEF 1.83
    dimethyl isosorbide 4.21
    tetrachloroethylene 0.68
    eugenol 2.14
    triacetin 0.97
    span 80 2.48
    1,4-butanediol 2.31
    1,1-dichloroethane 0.11
    2-methyl-1-pentanol 0.21
    methyl formate 7.67
    2-methyl-1-butanol 0.29
    n-decane 0.04
    butyronitrile 0.25
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.09
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.06
    cyclopentanol 1.04
    tetrahydropyran 0.4
    tert-amyl methyl ether 0.12
    2,5,8-trioxanonane 4.96
    1-hexene 0.05
    2-isopropoxyethanol 1.4
    2,2,2-trifluoroethanol 8.25
    methyl butyrate 0.35

    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