Glucobrassicanapin

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  • Identifiers

    CAS number
    19041-10-2

    Molecular formula
    C12H21NO9S2

    SMILES
    C=CCCC/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 65.97%
    Savory 31.09%
    Meaty 30.54%
    Roasted 26.08%
    Cooked 22.58%
    Sulfurous 22.53%
    Onion 15.99%
    Fresh 13.55%
    Beefy 13.22%
    Milky 12.6%

     

    Flavor
    Bitter 87.13%
    Bland 26.15%
    Odorless 25.84%
    Sweet-like 20.73%
    Cedarleaf 20.53%
    Nitrile 20.16%
    Gooseberry 19.32%
    Heather 18.87%
    Parsley 18.75%
    Bouillon 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    6.96 (neutral)

    Molecular weight
    387.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1193°C

    Flash point

    • 222.6 ˚C est.

  • Synonyms

    • Glucobrassicanapin
    • 4-Pentenyl glucosinolate
    • CHEBI:79318
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate
    • 19041-10-2
    • 1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose
    • 1-S-((1Z)-N-(sulfooxy)hex-5-enimidoyl)-1-thio-beta-D-glucopyranose
    • (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)hex-5-en-1-ylidene)amino)oxy)sulfonate
    • (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)hex-5-en-1-ylidene)amino)oxy)sulphonate
    • (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)hex-5-en-1-ylidene)amino)oxy)sulphonic acid
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-N-sulfooxyhex-5-enimidothioate
    • {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonate
    • {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonate
    • {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonic acid
    • RefChem:143594
    • 1-Thio-b-D-glucopyranose 1-(N-(sulfooxy)-5-hexenimidate), 9ci
    • 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-hexenimidate], 9CI
    • SCHEMBL29614924
    • Glucobrassicanapin , HPLC Grade
    • HY-N12986
    • CS-1099841
    • 19041-10-2

  • Applications

    Glucobrassicanapin (CAS 19041-10-2) is a naturally occurring glucosinolate from the Brassicaceae and can serve as a biosynthetic precursor to pungent isothiocyanates. In industrial contexts, it is primarily evaluated for flavor and fragrance research as a source of isothiocyanate compounds with characteristic odors for development of experimental food flavorings and fragrance materials. It is also used as an analytical reference standard for glucosinolate profiling and chemical characterization in Brassicaceae. Additionally, glucobrassicanapin is studied as an intermediate in the synthesis of isothiocyanates used as odorants and in agricultural/plant science to investigate glucosinolate biosynthesis and plant defense roles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.61
    methanol 21.92
    isopropanol 1.98
    water 10.51
    ethyl acetate 0.75
    n-propanol 2.79
    acetone 6.33
    n-butanol 1.63
    acetonitrile 1.31
    DMF 59.69
    toluene 0.48
    isobutanol 1.18
    1,4-dioxane 1.94
    methyl acetate 1.2
    THF 5.48
    2-butanone 2.13
    n-pentanol 1.05
    sec-butanol 1.34
    n-hexane 0.05
    ethylene glycol 25.38
    NMP 76.74
    cyclohexane 0.27
    DMSO 154.34
    n-butyl acetate 0.75
    n-octanol 0.85
    chloroform 0.34
    n-propyl acetate 0.61
    acetic acid 28.56
    dichloromethane 0.51
    cyclohexanone 5.52
    propylene glycol 18.08
    isopropyl acetate 0.62
    DMAc 50.36
    2-ethoxyethanol 12.03
    isopentanol 1.1
    n-heptane 0.15
    ethyl formate 2.13
    1,2-dichloroethane 0.75
    n-hexanol 1.25
    2-methoxyethanol 36.22
    isobutyl acetate 0.28
    tetrachloromethane 0.14
    n-pentyl acetate 0.91
    transcutol 17.56
    n-heptanol 1.33
    ethylbenzene 0.24
    MIBK 1.1
    2-propoxyethanol 9.1
    tert-butanol 1.77
    MTBE 0.33
    2-butoxyethanol 6.12
    propionic acid 5.47
    o-xylene 0.56
    formic acid 92.11
    diethyl ether 0.43
    m-xylene 0.44
    p-xylene 0.29
    chlorobenzene 0.25
    dimethyl carbonate 3.13
    n-octane 0.09
    formamide 99.25
    cyclopentanone 9.01
    2-pentanone 1.9
    anisole 0.62
    cyclopentyl methyl ether 1.71
    gamma-butyrolactone 10.56
    1-methoxy-2-propanol 17.47
    pyridine 2.65
    3-pentanone 1.41
    furfural 14.3
    n-dodecane 0.06
    diethylene glycol 23.21
    diisopropyl ether 0.18
    tert-amyl alcohol 1.39
    acetylacetone 5.23
    n-hexadecane 0.06
    acetophenone 1.91
    methyl propionate 1.96
    isopentyl acetate 0.69
    trichloroethylene 1.36
    n-nonanol 0.92
    cyclohexanol 2.16
    benzyl alcohol 2.2
    2-ethylhexanol 0.64
    isooctanol 0.82
    dipropyl ether 0.6
    1,2-dichlorobenzene 0.31
    ethyl lactate 3.17
    propylene carbonate 3.54
    n-methylformamide 26.95
    2-pentanol 0.83
    n-pentane 0.1
    1-propoxy-2-propanol 4.97
    1-methoxy-2-propyl acetate 2.58
    2-(2-methoxypropoxy) propanol 7.1
    mesitylene 0.35
    ε-caprolactone 4.47
    p-cymene 0.37
    epichlorohydrin 4.44
    1,1,1-trichloroethane 0.24
    2-aminoethanol 22.55
    morpholine-4-carbaldehyde 33.67
    sulfolane 46.84
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 1.64
    n-hexyl acetate 1.01
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 9.48
    sec-butyl acetate 0.34
    tert-butyl acetate 0.95
    decalin 0.07
    glycerin 53.92
    diglyme 12.77
    acrylic acid 11.52
    isopropyl myristate 0.47
    n-butyric acid 3.92
    acetyl acetate 1.03
    di(2-ethylhexyl) phthalate 1.29
    ethyl propionate 0.61
    nitromethane 24.21
    1,2-diethoxyethane 1.26
    benzonitrile 1.02
    trioctyl phosphate 1.02
    1-bromopropane 0.19
    gamma-valerolactone 20.36
    n-decanol 0.74
    triethyl phosphate 0.82
    4-methyl-2-pentanol 0.47
    propionitrile 0.76
    vinylene carbonate 3.47
    1,1,2-trichlorotrifluoroethane 20.82
    DMS 1.54
    cumene 0.21
    2-octanol 0.61
    2-hexanone 0.88
    octyl acetate 0.85
    limonene 0.59
    1,2-dimethoxyethane 6.07
    ethyl orthosilicate 0.68
    tributyl phosphate 0.91
    diacetone alcohol 6.04
    N,N-dimethylaniline 1.05
    acrylonitrile 2.2
    aniline 1.49
    1,3-propanediol 15.87
    bromobenzene 0.16
    dibromomethane 0.3
    1,1,2,2-tetrachloroethane 1.38
    2-methyl-cyclohexyl acetate 1.11
    tetrabutyl urea 2.36
    diisobutyl methanol 0.43
    2-phenylethanol 2.11
    styrene 0.25
    dioctyl adipate 1.21
    dimethyl sulfate 10.9
    ethyl butyrate 0.73
    methyl lactate 10.84
    butyl lactate 2.99
    diethyl carbonate 0.57
    propanediol butyl ether 8.84
    triethyl orthoformate 0.85
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 4.05
    morpholine 4.32
    tert-butylamine 0.58
    n-dodecanol 0.55
    dimethoxymethane 11.78
    ethylene carbonate 2.11
    cyrene 16.11
    2-ethoxyethyl acetate 1.73
    2-ethylhexyl acetate 0.49
    1,2,4-trichlorobenzene 0.59
    4-methylpyridine 1.54
    dibutyl ether 0.35
    2,6-dimethyl-4-heptanol 0.43
    DEF 5.3
    dimethyl isosorbide 11.2
    tetrachloroethylene 1.32
    eugenol 5.63
    triacetin 2.88
    span 80 6.58
    1,4-butanediol 6.13
    1,1-dichloroethane 0.23
    2-methyl-1-pentanol 0.72
    methyl formate 15.76
    2-methyl-1-butanol 1.1
    n-decane 0.09
    butyronitrile 0.62
    3,7-dimethyl-1-octanol 0.64
    1-chlorooctane 0.23
    1-chlorotetradecane 0.12
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.03
    cyclooctane 0.14
    cyclopentanol 3.22
    tetrahydropyran 1.06
    tert-amyl methyl ether 0.49
    2,5,8-trioxanonane 12.9
    1-hexene 0.13
    2-isopropoxyethanol 4.32
    2,2,2-trifluoroethanol 13.34
    methyl butyrate 1.04

    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