4-Methylthio-3-butenyl isothiocyanate

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  • Identifiers

    CAS number
    51598-96-0

    Molecular formula
    C6H9NS2

    SMILES
    CSC=CCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Pungent 83.73%
    Radish 73.12%
    Garlic 62.44%
    Sulfurous 62.15%
    Onion 60.01%
    Cabbage 48.12%
    Alliaceous 47.0%
    Vegetable 39.62%
    Cooked 36.99%
    Savory 31.89%

     

    Flavor
    Garlic 45.8%
    Horseradish 44.49%
    Sulfurous 40.66%
    Mustard 40.41%
    Alliaceous 39.87%
    Onion 39.08%
    Radish 31.32%
    Pungent 30.58%
    Cabbage 28.2%
    Sulfur 27.87%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.75 (weak base)

    Molecular weight
    159.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 100.25 ˚C est.

  • Synonyms

    • 51598-96-0
    • 4-(methylthio)-3-butenyl isothiocyanate
    • RefChem:912697
    • 4-Methylthio-3-butenyl isothiocyanate
    • 4-(METHYLTHIO)-3-BUTENYLISOTHIOCYANATE
    • 4-Isothiocyanato-1-(methylthio)-1-butene
    • 4-isothiocyanato-1-methylsulfanylbut-1-ene
    • 123954-93-8
    • SCHEMBL432819
    • DTXSID20965920
    • DB-294851
    • 4-isothiocyanato-1-(methylsulfanyl)but-1-ene
    • 51598-96-0

  • Applications

    4-Methylthio-3-butenyl isothiocyanate, CAS 51598-96-0, is commonly used as an organic synthesis intermediate for building sulfur-containing isothiocyanate compounds; in fragrance and flavor contexts it may be evaluated as an odorant or fragrance ingredient with characteristic sulfur notes; in agriculture it is viewed as an agrochemical intermediate and can serve as a component in pest-control formulations; in research and development it is often used as a reference reagent or starting material for preparing related isothiocyanate derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 120.87
    methanol 98.59
    isopropanol 97.57
    water 0.06
    ethyl acetate 310.35
    n-propanol 103.16
    acetone 951.61
    n-butanol 113.48
    acetonitrile 312.63
    DMF 923.96
    toluene 368.34
    isobutanol 89.86
    1,4-dioxane 760.54
    methyl acetate 313.28
    THF 1237.09
    2-butanone 486.16
    n-pentanol 109.05
    sec-butanol 89.07
    n-hexane 36.89
    ethylene glycol 34.77
    NMP 954.01
    cyclohexane 141.42
    DMSO 1988.37
    n-butyl acetate 340.31
    n-octanol 77.32
    chloroform 1159.4
    n-propyl acetate 245.62
    acetic acid 246.94
    dichloromethane 1180.17
    cyclohexanone 1003.83
    propylene glycol 46.46
    isopropyl acetate 203.36
    DMAc 685.86
    2-ethoxyethanol 211.04
    isopentanol 110.79
    n-heptane 60.29
    ethyl formate 176.84
    1,2-dichloroethane 905.87
    n-hexanol 140.63
    2-methoxyethanol 290.18
    isobutyl acetate 168.06
    tetrachloromethane 210.12
    n-pentyl acetate 193.85
    transcutol 1103.85
    n-heptanol 63.56
    ethylbenzene 126.0
    MIBK 242.99
    2-propoxyethanol 271.2
    tert-butanol 156.78
    MTBE 230.43
    2-butoxyethanol 146.29
    propionic acid 135.1
    o-xylene 183.73
    formic acid 46.06
    diethyl ether 282.75
    m-xylene 201.78
    p-xylene 166.44
    chlorobenzene 498.03
    dimethyl carbonate 141.43
    n-octane 20.66
    formamide 99.19
    cyclopentanone 1292.4
    2-pentanone 413.22
    anisole 292.84
    cyclopentyl methyl ether 515.48
    gamma-butyrolactone 918.78
    1-methoxy-2-propanol 222.11
    pyridine 792.7
    3-pentanone 349.93
    furfural 848.69
    n-dodecane 16.53
    diethylene glycol 219.12
    diisopropyl ether 97.83
    tert-amyl alcohol 124.24
    acetylacetone 640.53
    n-hexadecane 19.71
    acetophenone 306.05
    methyl propionate 258.22
    isopentyl acetate 280.84
    trichloroethylene 1659.26
    n-nonanol 72.97
    cyclohexanol 210.8
    benzyl alcohol 196.58
    2-ethylhexanol 122.39
    isooctanol 60.48
    dipropyl ether 243.58
    1,2-dichlorobenzene 438.11
    ethyl lactate 102.79
    propylene carbonate 380.11
    n-methylformamide 220.94
    2-pentanol 86.03
    n-pentane 37.84
    1-propoxy-2-propanol 231.79
    1-methoxy-2-propyl acetate 329.3
    2-(2-methoxypropoxy) propanol 214.05
    mesitylene 139.8
    ε-caprolactone 498.88
    p-cymene 112.04
    epichlorohydrin 974.52
    1,1,1-trichloroethane 835.75
    2-aminoethanol 57.62
    morpholine-4-carbaldehyde 874.04
    sulfolane 1469.72
    2,2,4-trimethylpentane 24.64
    2-methyltetrahydrofuran 687.48
    n-hexyl acetate 233.71
    isooctane 22.19
    2-(2-butoxyethoxy)ethanol 283.64
    sec-butyl acetate 157.83
    tert-butyl acetate 277.36
    decalin 51.75
    glycerin 86.81
    diglyme 609.77
    acrylic acid 145.91
    isopropyl myristate 108.07
    n-butyric acid 223.5
    acetyl acetate 254.07
    di(2-ethylhexyl) phthalate 107.09
    ethyl propionate 183.92
    nitromethane 712.79
    1,2-diethoxyethane 466.32
    benzonitrile 347.93
    trioctyl phosphate 74.08
    1-bromopropane 427.41
    gamma-valerolactone 1104.77
    n-decanol 59.82
    triethyl phosphate 122.46
    4-methyl-2-pentanol 67.42
    propionitrile 188.16
    vinylene carbonate 351.08
    1,1,2-trichlorotrifluoroethane 587.89
    DMS 248.67
    cumene 87.06
    2-octanol 52.21
    2-hexanone 302.48
    octyl acetate 124.87
    limonene 182.48
    1,2-dimethoxyethane 503.2
    ethyl orthosilicate 118.3
    tributyl phosphate 102.57
    diacetone alcohol 259.66
    N,N-dimethylaniline 201.28
    acrylonitrile 259.83
    aniline 271.35
    1,3-propanediol 92.74
    bromobenzene 645.93
    dibromomethane 813.04
    1,1,2,2-tetrachloroethane 1198.07
    2-methyl-cyclohexyl acetate 204.35
    tetrabutyl urea 158.07
    diisobutyl methanol 95.67
    2-phenylethanol 207.75
    styrene 202.36
    dioctyl adipate 171.21
    dimethyl sulfate 366.27
    ethyl butyrate 235.42
    methyl lactate 129.13
    butyl lactate 141.9
    diethyl carbonate 149.43
    propanediol butyl ether 164.89
    triethyl orthoformate 170.17
    p-tert-butyltoluene 107.09
    methyl 4-tert-butylbenzoate 192.96
    morpholine 712.3
    tert-butylamine 105.45
    n-dodecanol 52.46
    dimethoxymethane 442.95
    ethylene carbonate 272.84
    cyrene 266.17
    2-ethoxyethyl acetate 305.64
    2-ethylhexyl acetate 240.52
    1,2,4-trichlorobenzene 543.83
    4-methylpyridine 639.92
    dibutyl ether 195.75
    2,6-dimethyl-4-heptanol 95.67
    DEF 430.53
    dimethyl isosorbide 468.19
    tetrachloroethylene 712.03
    eugenol 199.6
    triacetin 272.78
    span 80 206.5
    1,4-butanediol 55.84
    1,1-dichloroethane 701.67
    2-methyl-1-pentanol 108.59
    methyl formate 219.82
    2-methyl-1-butanol 95.65
    n-decane 25.14
    butyronitrile 219.59
    3,7-dimethyl-1-octanol 98.31
    1-chlorooctane 102.84
    1-chlorotetradecane 50.38
    n-nonane 25.62
    undecane 19.49
    tert-butylcyclohexane 38.24
    cyclooctane 46.43
    cyclopentanol 229.11
    tetrahydropyran 754.9
    tert-amyl methyl ether 181.2
    2,5,8-trioxanonane 440.92
    1-hexene 114.63
    2-isopropoxyethanol 173.44
    2,2,2-trifluoroethanol 91.91
    methyl butyrate 251.36

    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