Glucoraphanin

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  • Identifiers

    CAS number
    21414-41-5

    Molecular formula
    C12H23NO10S3

    SMILES
    CS(=O)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

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 58.16%
    Meaty 47.81%
    Savory 42.44%
    Roasted 38.89%
    Sulfurous 33.01%
    Cooked 30.23%
    Onion 23.41%
    Beefy 20.03%
    Garlic 14.01%
    Alliaceous 13.79%

     

    Flavor
    Bitter 84.75%
    Bland 27.73%
    Odorless 26.3%
    Sweet-like 21.43%
    Cedarleaf 20.49%
    Nitrile 19.98%
    Bouillon 19.4%
    Taco 19.3%
    Scallion 19.21%
    Gooseberry 19.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.1

    pKa est.
    6.77 (neutral)

    Molecular weight
    437.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1470°C

    Flash point

    • 279.95 ˚C est.

  • Synonyms

    • Glucoraphanin
    • 21414-41-5
    • Sulforaphane glucosinolate
    • 4-methylsulfinylbutyl glucosinolate
    • DTXSID90894071
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
    • beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
    • CHEBI:79311
    • (((E)-(5-methanesulfinyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)pentylidene)amino)oxy)sulfonic acid
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
    • {[(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
    • RefChem:663118
    • DTXCID801324114
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
    • 1432982-77-8
    • beta-D-Glucopyranose, 1-thio-, 1-((1Z)-5-((R)-methylsulfinyl)-N-(sulfooxy)pentanimidate)
    • glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)valerohydroximate) nO-(hydrogen sulfate), beta-D-
    • Q86A197713
    • Glucorafanin
    • MFCD08460269
    • CCRIS 9055
    • C12H23NO10S3
    • 4MSOB
    • Glucoraphanin (Standard)
    • Glucoraphani potassium salt
    • SCHEMBL16653150
    • HY-N4068R
    • GMMLNKINDDUDCF-RFOBZYEESA-N
    • HY-N4068
    • MSK40003
    • AKOS015951184
    • CS-7914
    • DB15436
    • EBC-618527
    • AC-34412
    • DA-73772
    • FG159554
    • 1-S-[(1E)-5-(Methanesulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-5-methylsulfinyl-N-sulfooxy-pentanimidothioate
    • RAA
    • 21414-41-5

  • Applications

    Glucoraphanin (CAS 21414-41-5) is a glucosinolate predominantly found in broccoli and related Brassica vegetables and is a natural precursor to sulforaphane when enzymatically hydrolyzed by myrosinase. In practice, applications focus on nutraceuticals and functional foods, where glucoraphanin provides a bioactive sulforaphane source for dietary supplements and fortified food ingredients; it is also studied for cosmetic and personal care uses as a source of sulforaphane with antioxidant activity, and is considered as a feedstock for pharmaceutical R&D and biotech contexts related to sulforaphane production. Additionally, glucoraphanin serves as an analytical chemistry target and method-development subject for glucosinolate profiling, and in plant science it supports understanding and modulation of glucosinolate profiles to improve Brassicaceae defenses. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.06
    methanol 12.58
    isopropanol 0.6
    water 61.68
    ethyl acetate 0.22
    n-propanol 0.98
    acetone 1.99
    n-butanol 0.54
    acetonitrile 0.63
    DMF 36.53
    toluene 0.17
    isobutanol 0.38
    1,4-dioxane 0.77
    methyl acetate 0.35
    THF 1.77
    2-butanone 0.6
    n-pentanol 0.31
    sec-butanol 0.37
    n-hexane 0.02
    ethylene glycol 18.88
    NMP 40.76
    cyclohexane 0.13
    DMSO 94.99
    n-butyl acetate 0.23
    n-octanol 0.3
    chloroform 0.21
    n-propyl acetate 0.2
    acetic acid 15.48
    dichloromethane 0.33
    cyclohexanone 1.85
    propylene glycol 9.01
    isopropyl acetate 0.17
    DMAc 20.92
    2-ethoxyethanol 4.63
    isopentanol 0.31
    n-heptane 0.07
    ethyl formate 0.94
    1,2-dichloroethane 0.38
    n-hexanol 0.4
    2-methoxyethanol 17.43
    isobutyl acetate 0.08
    tetrachloromethane 0.09
    n-pentyl acetate 0.28
    transcutol 6.29
    n-heptanol 0.48
    ethylbenzene 0.09
    MIBK 0.34
    2-propoxyethanol 3.51
    tert-butanol 0.47
    MTBE 0.08
    2-butoxyethanol 2.4
    propionic acid 2.17
    o-xylene 0.22
    formic acid 103.94
    diethyl ether 0.16
    m-xylene 0.16
    p-xylene 0.11
    chlorobenzene 0.09
    dimethyl carbonate 1.36
    n-octane 0.04
    formamide 95.01
    cyclopentanone 3.04
    2-pentanone 0.57
    anisole 0.21
    cyclopentyl methyl ether 0.6
    gamma-butyrolactone 4.04
    1-methoxy-2-propanol 6.38
    pyridine 1.09
    3-pentanone 0.46
    furfural 7.13
    n-dodecane 0.02
    diethylene glycol 12.39
    diisopropyl ether 0.06
    tert-amyl alcohol 0.34
    acetylacetone 1.68
    n-hexadecane 0.03
    acetophenone 0.65
    methyl propionate 0.63
    isopentyl acetate 0.2
    trichloroethylene 0.62
    n-nonanol 0.32
    cyclohexanol 0.66
    benzyl alcohol 0.77
    2-ethylhexanol 0.2
    isooctanol 0.27
    dipropyl ether 0.23
    1,2-dichlorobenzene 0.12
    ethyl lactate 1.18
    propylene carbonate 1.31
    n-methylformamide 16.71
    2-pentanol 0.23
    n-pentane 0.04
    1-propoxy-2-propanol 1.78
    1-methoxy-2-propyl acetate 0.79
    2-(2-methoxypropoxy) propanol 2.68
    mesitylene 0.13
    ε-caprolactone 1.37
    p-cymene 0.13
    epichlorohydrin 1.55
    1,1,1-trichloroethane 0.1
    2-aminoethanol 12.75
    morpholine-4-carbaldehyde 16.0
    sulfolane 22.44
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.46
    n-hexyl acetate 0.29
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.52
    sec-butyl acetate 0.09
    tert-butyl acetate 0.23
    decalin 0.03
    glycerin 40.88
    diglyme 5.01
    acrylic acid 6.02
    isopropyl myristate 0.13
    n-butyric acid 1.34
    acetyl acetate 0.33
    di(2-ethylhexyl) phthalate 0.43
    ethyl propionate 0.21
    nitromethane 11.46
    1,2-diethoxyethane 0.38
    benzonitrile 0.41
    trioctyl phosphate 0.33
    1-bromopropane 0.09
    gamma-valerolactone 8.19
    n-decanol 0.25
    triethyl phosphate 0.31
    4-methyl-2-pentanol 0.13
    propionitrile 0.34
    vinylene carbonate 1.61
    1,1,2-trichlorotrifluoroethane 10.23
    DMS 0.52
    cumene 0.08
    2-octanol 0.2
    2-hexanone 0.26
    octyl acetate 0.24
    limonene 0.19
    1,2-dimethoxyethane 2.44
    ethyl orthosilicate 0.23
    tributyl phosphate 0.29
    diacetone alcohol 1.68
    N,N-dimethylaniline 0.37
    acrylonitrile 1.09
    aniline 0.52
    1,3-propanediol 6.74
    bromobenzene 0.06
    dibromomethane 0.18
    1,1,2,2-tetrachloroethane 0.59
    2-methyl-cyclohexyl acetate 0.34
    tetrabutyl urea 0.83
    diisobutyl methanol 0.13
    2-phenylethanol 0.7
    styrene 0.09
    dioctyl adipate 0.37
    dimethyl sulfate 5.27
    ethyl butyrate 0.25
    methyl lactate 4.56
    butyl lactate 1.07
    diethyl carbonate 0.21
    propanediol butyl ether 3.63
    triethyl orthoformate 0.3
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 1.39
    morpholine 1.61
    tert-butylamine 0.17
    n-dodecanol 0.18
    dimethoxymethane 5.43
    ethylene carbonate 0.93
    cyrene 7.2
    2-ethoxyethyl acetate 0.54
    2-ethylhexyl acetate 0.15
    1,2,4-trichlorobenzene 0.2
    4-methylpyridine 0.56
    dibutyl ether 0.12
    2,6-dimethyl-4-heptanol 0.13
    DEF 1.96
    dimethyl isosorbide 4.23
    tetrachloroethylene 0.65
    eugenol 2.14
    triacetin 0.91
    span 80 2.48
    1,4-butanediol 2.47
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.2
    methyl formate 9.61
    2-methyl-1-butanol 0.32
    n-decane 0.04
    butyronitrile 0.26
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.09
    1-chlorotetradecane 0.04
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.06
    cyclopentanol 1.05
    tetrahydropyran 0.38
    tert-amyl methyl ether 0.13
    2,5,8-trioxanonane 5.11
    1-hexene 0.05
    2-isopropoxyethanol 1.39
    2,2,2-trifluoroethanol 8.95
    methyl butyrate 0.36

    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