Sulforaphane

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  • Identifiers

    CAS number
    4478-93-7

    Molecular formula
    C6H11NOS2

    SMILES
    CS(=O)CCCCN=C=S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 68.98%
    Radish 60.2%
    Cabbage 43.15%
    Sulfurous 41.15%
    Onion 37.78%
    Vegetable 36.91%
    Garlic 36.7%
    Green 33.91%
    Cooked 33.08%
    Metallic 32.55%

     

    Flavor
    Mustard 35.84%
    Horseradish 35.44%
    Garlic 33.06%
    Sulfurous 31.98%
    Cabbage 30.51%
    Onion 29.93%
    Roasted 29.46%
    Pungent 28.78%
    Radish 28.64%
    Earthy 28.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    9.66 (weak base)

    Molecular weight
    177.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 150.86 ˚C est.

  • Synonyms

    • sulforaphane
    • 4478-93-7
    • 1-Isothiocyanato-4-(methylsulfinyl)butane
    • Sulforafan
    • Sulphoraphane
    • 1-isothiocyanato-4-methylsulfinylbutane
    • Butane, 1-isothiocyanato-4-(methylsulfinyl)-
    • CHEBI:47807
    • 41684WL1GL
    • 1-isothiocyanato-4-methylsulfinyl-butane
    • DTXSID8036732
    • Sulfaforaphane
    • (+-)-sulforaphane
    • 1-isothiocyanato-4-methylsulphinylbutane
    • RefChem:889698
    • DTXCID6016732
    • 4-methylsulfoxybutylisothiocyanate
    • GA49J4310U
    • DL-Sulforaphane
    • D,L-Sulforaphane
    • 1-Isothiocyanato-4-(methylsulfinyl)-butane
    • 4-Methylsulfinylbutyl isothiocyanate
    • Sulforaphane Racemate
    • (+/-)-sulforaphane
    • MFCD00198068
    • C6H11NOS2
    • 4-(Methylsulfinyl)Butyl Isothiocyanate
    • NSC-749790
    • (S)-1-Isothiocyanato-4-(methylsulfinyl)butane
    • R,S-Sulforaphane
    • SFN
    • sulforaphane, (R)-
    • CCRIS 7221
    • SFX-01
    • Sulforathane
    • UNII-41684WL1GL
    • Butane,1-isothiocyanato-4-(methylsulfinyl)-
    • orb320383
    • CHEMBL48802
    • SCHEMBL105202
    • GTPL6569
    • orb1296132
    • orb1299068
    • SULFORAPHANE, (+/-)-
    • GLXC-10959
    • HMS3746M17
    • 4-Methylsulfinyl butyl isothiocyanate
    • BDBM50073654
    • MSK164678
    • NSC749790
    • s5771
    • 4-isothiocyanatobutyl methyl sulfoxide
    • AKOS006282481
    • CS-7809
    • EBC-157260
    • FS27960
    • NSC 749790
    • 4-(Methylsulfinyl)-butyl isothiocyanate
    • SULFORAPHANE (+/-)-FORM [MI]
    • AC-34421
    • DA-62944
    • HY-13755
    • SY231823
    • 1-Isothiocyanato-4-(methanesulfinyl)butane
    • 1-Isothiocyanato-4-(methylsulfinyl)butane #
    • U0142
    • F17072
    • 1-Isothiocyanato-4[(S)-(methylsulfinyl)]-butane
    • 478S937
    • Q424489
    • DL-Sulforaphane, >=90% (HPLC), synthetic, liquid
    • BRD-A58955223-001-02-0
    • BRD-A58955223-001-03-8
    • ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)BUTYL ESTER
    • Z1198151975
    • 4478-93-7

  • Applications

    Sulforaphane (CAS 4478-93-7) is an isothiocyanate derived from glucoraphanin in cruciferous vegetables; in practical contexts it is primarily studied as a bioactive compound with potential pharmacological relevance and as a reference material in natural product chemistry research. It is explored in agriculture as a natural antimicrobial agent and plant defense elicitor. In cosmetics and personal care, it has been investigated as an antioxidant-active ingredient in experimental formulations. In food science, it is of interest to functional foods research and aroma studies related to cruciferous-derived products. In analytical and chemical research, it serves as a model compound for developing detection methods and for studying isothiocyanate behavior.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 63.86
    methanol 122.61
    isopropanol 40.36
    water 1.84
    ethyl acetate 60.25
    n-propanol 47.8
    acetone 238.56
    n-butanol 39.26
    acetonitrile 107.36
    DMF 561.51
    toluene 56.76
    isobutanol 37.86
    1,4-dioxane 148.42
    methyl acetate 86.68
    THF 240.37
    2-butanone 121.83
    n-pentanol 40.43
    sec-butanol 32.66
    n-hexane 4.14
    ethylene glycol 52.93
    NMP 440.21
    cyclohexane 11.33
    DMSO 854.42
    n-butyl acetate 64.63
    n-octanol 28.52
    chloroform 278.59
    n-propyl acetate 55.5
    acetic acid 170.98
    dichloromethane 262.16
    cyclohexanone 242.87
    propylene glycol 53.45
    isopropyl acetate 42.02
    DMAc 392.69
    2-ethoxyethanol 102.59
    isopentanol 39.79
    n-heptane 5.94
    ethyl formate 63.82
    1,2-dichloroethane 185.24
    n-hexanol 43.68
    2-methoxyethanol 165.08
    isobutyl acetate 43.36
    tetrachloromethane 35.72
    n-pentyl acetate 49.07
    transcutol 440.2
    n-heptanol 23.93
    ethylbenzene 25.19
    MIBK 58.71
    2-propoxyethanol 106.33
    tert-butanol 57.73
    MTBE 41.4
    2-butoxyethanol 64.85
    propionic acid 81.18
    o-xylene 45.64
    formic acid 99.2
    diethyl ether 40.14
    m-xylene 42.16
    p-xylene 39.58
    chlorobenzene 106.31
    dimethyl carbonate 48.42
    n-octane 2.88
    formamide 132.84
    cyclopentanone 325.51
    2-pentanone 86.62
    anisole 73.86
    cyclopentyl methyl ether 97.7
    gamma-butyrolactone 273.34
    1-methoxy-2-propanol 115.74
    pyridine 184.62
    3-pentanone 79.67
    furfural 329.49
    n-dodecane 3.07
    diethylene glycol 132.3
    diisopropyl ether 14.82
    tert-amyl alcohol 43.99
    acetylacetone 155.36
    n-hexadecane 3.5
    acetophenone 100.68
    methyl propionate 69.7
    isopentyl acetate 57.79
    trichloroethylene 383.62
    n-nonanol 26.59
    cyclohexanol 62.63
    benzyl alcohol 77.27
    2-ethylhexanol 32.33
    isooctanol 22.22
    dipropyl ether 37.2
    1,2-dichlorobenzene 111.77
    ethyl lactate 50.21
    propylene carbonate 124.39
    n-methylformamide 157.58
    2-pentanol 25.6
    n-pentane 3.67
    1-propoxy-2-propanol 82.65
    1-methoxy-2-propyl acetate 86.72
    2-(2-methoxypropoxy) propanol 99.65
    mesitylene 28.64
    ε-caprolactone 136.49
    p-cymene 26.76
    epichlorohydrin 226.35
    1,1,1-trichloroethane 131.93
    2-aminoethanol 67.3
    morpholine-4-carbaldehyde 343.68
    sulfolane 458.87
    2,2,4-trimethylpentane 4.01
    2-methyltetrahydrofuran 121.13
    n-hexyl acetate 63.3
    isooctane 3.11
    2-(2-butoxyethoxy)ethanol 120.42
    sec-butyl acetate 36.2
    tert-butyl acetate 58.64
    decalin 7.22
    glycerin 106.43
    diglyme 217.81
    acrylic acid 113.26
    isopropyl myristate 29.23
    n-butyric acid 82.95
    acetyl acetate 63.03
    di(2-ethylhexyl) phthalate 44.51
    ethyl propionate 45.12
    nitromethane 308.18
    1,2-diethoxyethane 94.9
    benzonitrile 116.47
    trioctyl phosphate 27.96
    1-bromopropane 62.76
    gamma-valerolactone 339.82
    n-decanol 21.55
    triethyl phosphate 38.72
    4-methyl-2-pentanol 22.48
    propionitrile 66.32
    vinylene carbonate 139.84
    1,1,2-trichlorotrifluoroethane 249.1
    DMS 80.96
    cumene 21.75
    2-octanol 17.99
    2-hexanone 69.54
    octyl acetate 36.57
    limonene 37.52
    1,2-dimethoxyethane 171.64
    ethyl orthosilicate 35.31
    tributyl phosphate 37.16
    diacetone alcohol 89.07
    N,N-dimethylaniline 67.56
    acrylonitrile 120.47
    aniline 83.5
    1,3-propanediol 69.45
    bromobenzene 104.9
    dibromomethane 161.48
    1,1,2,2-tetrachloroethane 282.92
    2-methyl-cyclohexyl acetate 56.88
    tetrabutyl urea 58.69
    diisobutyl methanol 24.59
    2-phenylethanol 66.71
    styrene 37.67
    dioctyl adipate 55.43
    dimethyl sulfate 142.01
    ethyl butyrate 49.82
    methyl lactate 72.88
    butyl lactate 59.79
    diethyl carbonate 38.33
    propanediol butyl ether 92.44
    triethyl orthoformate 42.64
    p-tert-butyltoluene 25.3
    methyl 4-tert-butylbenzoate 77.64
    morpholine 165.74
    tert-butylamine 34.22
    n-dodecanol 18.09
    dimethoxymethane 142.83
    ethylene carbonate 99.41
    cyrene 129.19
    2-ethoxyethyl acetate 84.64
    2-ethylhexyl acetate 48.22
    1,2,4-trichlorobenzene 146.87
    4-methylpyridine 154.93
    dibutyl ether 35.99
    2,6-dimethyl-4-heptanol 24.59
    DEF 134.71
    dimethyl isosorbide 164.43
    tetrachloroethylene 190.13
    eugenol 94.51
    triacetin 102.79
    span 80 90.75
    1,4-butanediol 40.75
    1,1-dichloroethane 127.11
    2-methyl-1-pentanol 38.47
    methyl formate 126.32
    2-methyl-1-butanol 36.22
    n-decane 4.57
    butyronitrile 61.02
    3,7-dimethyl-1-octanol 32.08
    1-chlorooctane 21.32
    1-chlorotetradecane 10.49
    n-nonane 4.17
    undecane 3.61
    tert-butylcyclohexane 6.06
    cyclooctane 4.26
    cyclopentanol 75.32
    tetrahydropyran 114.03
    tert-amyl methyl ether 37.77
    2,5,8-trioxanonane 178.19
    1-hexene 16.25
    2-isopropoxyethanol 70.89
    2,2,2-trifluoroethanol 82.65
    methyl butyrate 67.16

    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