Gluconapin

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  • Identifiers

    CAS number
    19041-09-9

    Molecular formula
    C11H19NO9S2

    SMILES
    C=CCC/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

  • Odor profile

    Fragrance
    Odorless 67.32%
    Savory 31.77%
    Meaty 31.72%
    Roasted 28.56%
    Sulfurous 26.29%
    Cooked 23.91%
    Onion 18.16%
    Beefy 13.68%
    Pungent 13.12%
    Fresh 12.62%

     

    Flavor
    Bitter 89.01%
    Odorless 25.91%
    Bland 25.71%
    Sweet-like 20.81%
    Cedarleaf 20.31%
    Nitrile 20.27%
    Gooseberry 19.16%
    Heather 18.7%
    Bouillon 18.66%
    Parsley 18.63%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    7.18 (neutral)

    Molecular weight
    373.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    986°C

    Melting point expt.

    • 125 °C

    Flash point

    • 225.53 ˚C est.

  • Synonyms

    • Gluconapin
    • 19041-09-9
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate
    • CHEBI:79319
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-N-sulfooxypent-4-enimidothioate
    • RefChem:663108
    • 3-Butenyl glucosinolate
    • Butenyl glucosinolate
    • 1-Thio-beta-D-glucopyranose 1-(N-(sulfooxy)-4-pentenimidate)
    • Gluconapin , HPLC Grade
    • SCHEMBL29352584
    • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-4-pentenimidate)
    • MFCD09752808
    • Q63398656
    • 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-4-pentenimidate], 9CI
    • 19041-09-9

  • Applications

    Gluconapin (CAS 19041-09-9) is a naturally occurring glucosinolate. In applied contexts, its relevance is mainly in research and development: it can act as a precursor to aliphatic isothiocyanates and related aroma compounds, informing flavor and fragrance formulation; hydrolysis products have characteristic mustard-like notes that researchers study for flavor development; in agriculture, glucosinolate hydrolysis products are studied for biofumigation and pest-management potential; in cosmetics and personal care, it is occasionally evaluated as a source of odor-active or bioactive derivatives in formulation research; as an industrial intermediate, it can be used in studies of glucosinolate-derived compounds or synthetic routes; and in food processing research, it is used to understand flavor formation and aroma profiles in Brassica-based products. Actual use depends on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.05
    methanol 16.4
    isopropanol 1.47
    water 16.84
    ethyl acetate 0.46
    n-propanol 1.97
    acetone 4.1
    n-butanol 1.11
    acetonitrile 0.9
    DMF 52.94
    toluene 0.35
    isobutanol 0.84
    1,4-dioxane 1.45
    methyl acetate 0.75
    THF 3.88
    2-butanone 1.37
    n-pentanol 0.74
    sec-butanol 0.99
    n-hexane 0.04
    ethylene glycol 23.86
    NMP 65.33
    cyclohexane 0.22
    DMSO 139.53
    n-butyl acetate 0.54
    n-octanol 0.64
    chloroform 0.17
    n-propyl acetate 0.41
    acetic acid 17.68
    dichloromethane 0.26
    cyclohexanone 3.95
    propylene glycol 15.16
    isopropyl acetate 0.41
    DMAc 43.28
    2-ethoxyethanol 9.96
    isopentanol 0.77
    n-heptane 0.14
    ethyl formate 1.51
    1,2-dichloroethane 0.42
    n-hexanol 0.98
    2-methoxyethanol 31.3
    isobutyl acetate 0.19
    tetrachloromethane 0.09
    n-pentyl acetate 0.63
    transcutol 12.24
    n-heptanol 1.05
    ethylbenzene 0.19
    MIBK 0.78
    2-propoxyethanol 7.38
    tert-butanol 1.4
    MTBE 0.24
    2-butoxyethanol 5.01
    propionic acid 3.73
    o-xylene 0.44
    formic acid 84.92
    diethyl ether 0.31
    m-xylene 0.33
    p-xylene 0.23
    chlorobenzene 0.15
    dimethyl carbonate 2.25
    n-octane 0.08
    formamide 89.69
    cyclopentanone 6.46
    2-pentanone 1.24
    anisole 0.45
    cyclopentyl methyl ether 1.23
    gamma-butyrolactone 7.71
    1-methoxy-2-propanol 14.64
    pyridine 1.91
    3-pentanone 0.99
    furfural 10.82
    n-dodecane 0.05
    diethylene glycol 20.59
    diisopropyl ether 0.13
    tert-amyl alcohol 1.05
    acetylacetone 3.6
    n-hexadecane 0.05
    acetophenone 1.41
    methyl propionate 1.33
    isopentyl acetate 0.5
    trichloroethylene 0.71
    n-nonanol 0.71
    cyclohexanol 1.67
    benzyl alcohol 1.65
    2-ethylhexanol 0.51
    isooctanol 0.64
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.19
    ethyl lactate 2.41
    propylene carbonate 2.41
    n-methylformamide 22.99
    2-pentanol 0.6
    n-pentane 0.07
    1-propoxy-2-propanol 4.16
    1-methoxy-2-propyl acetate 1.9
    2-(2-methoxypropoxy) propanol 5.76
    mesitylene 0.27
    ε-caprolactone 3.09
    p-cymene 0.31
    epichlorohydrin 2.73
    1,1,1-trichloroethane 0.12
    2-aminoethanol 19.02
    morpholine-4-carbaldehyde 27.18
    sulfolane 36.69
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.13
    n-hexyl acetate 0.68
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 7.59
    sec-butyl acetate 0.23
    tert-butyl acetate 0.67
    decalin 0.05
    glycerin 49.01
    diglyme 10.01
    acrylic acid 8.2
    isopropyl myristate 0.35
    n-butyric acid 2.51
    acetyl acetate 0.62
    di(2-ethylhexyl) phthalate 0.96
    ethyl propionate 0.42
    nitromethane 16.37
    1,2-diethoxyethane 0.93
    benzonitrile 0.73
    trioctyl phosphate 0.81
    1-bromopropane 0.12
    gamma-valerolactone 15.19
    n-decanol 0.58
    triethyl phosphate 0.63
    4-methyl-2-pentanol 0.35
    propionitrile 0.55
    vinylene carbonate 2.45
    1,1,2-trichlorotrifluoroethane 14.86
    DMS 1.05
    cumene 0.16
    2-octanol 0.49
    2-hexanone 0.57
    octyl acetate 0.63
    limonene 0.48
    1,2-dimethoxyethane 4.85
    ethyl orthosilicate 0.52
    tributyl phosphate 0.68
    diacetone alcohol 4.67
    N,N-dimethylaniline 0.82
    acrylonitrile 1.6
    aniline 1.06
    1,3-propanediol 12.67
    bromobenzene 0.1
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 0.75
    2-methyl-cyclohexyl acetate 0.84
    tetrabutyl urea 1.93
    diisobutyl methanol 0.35
    2-phenylethanol 1.64
    styrene 0.19
    dioctyl adipate 0.88
    dimethyl sulfate 8.13
    ethyl butyrate 0.56
    methyl lactate 8.73
    butyl lactate 2.24
    diethyl carbonate 0.43
    propanediol butyl ether 6.74
    triethyl orthoformate 0.66
    p-tert-butyltoluene 0.33
    methyl 4-tert-butylbenzoate 3.15
    morpholine 3.17
    tert-butylamine 0.46
    n-dodecanol 0.44
    dimethoxymethane 9.31
    ethylene carbonate 1.47
    cyrene 13.52
    2-ethoxyethyl acetate 1.18
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 0.35
    4-methylpyridine 1.11
    dibutyl ether 0.27
    2,6-dimethyl-4-heptanol 0.35
    DEF 4.01
    dimethyl isosorbide 8.72
    tetrachloroethylene 0.81
    eugenol 4.39
    triacetin 2.0
    span 80 5.08
    1,4-butanediol 5.15
    1,1-dichloroethane 0.12
    2-methyl-1-pentanol 0.5
    methyl formate 13.03
    2-methyl-1-butanol 0.76
    n-decane 0.08
    butyronitrile 0.44
    3,7-dimethyl-1-octanol 0.49
    1-chlorooctane 0.17
    1-chlorotetradecane 0.1
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.03
    cyclooctane 0.12
    cyclopentanol 2.38
    tetrahydropyran 0.77
    tert-amyl methyl ether 0.36
    2,5,8-trioxanonane 10.56
    1-hexene 0.09
    2-isopropoxyethanol 3.37
    2,2,2-trifluoroethanol 9.77
    methyl butyrate 0.71

    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