4-(Methylthio)butyl thiocyanate

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  • Identifiers

    CAS number
    41756-12-1

    Molecular formula
    C6H11NS2

    SMILES
    CSCCCCSC#N

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 68.61%
    Onion 60.33%
    Garlic 54.85%
    Meaty 51.11%
    Alliaceous 48.49%
    Roasted 46.83%
    Savory 43.89%
    Cooked 42.08%
    Pungent 38.16%
    Vegetable 35.54%

     

    Flavor
    Sulfurous 52.69%
    Onion 50.76%
    Garlic 42.37%
    Alliaceous 36.92%
    Green 32.9%
    Sulfury 32.83%
    Metallic 30.35%
    Meaty 29.28%
    Cooked 28.45%
    Cabbage 28.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.23 (neutral)

    Molecular weight
    161.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    295°C

    Flash point

    • 109.27 ˚C est.

  • Synonyms

    • 4-(Methylthio)butyl thiocyanate
    • 1SCS723I0R
    • 4-Methylsulfanylbutyl thiocyanate
    • 1-(Methylthio)-4-thiocyanobutane
    • Thiocyanic acid, 4-(methylthio)butyl ester
    • RefChem:97513
    • 41756-12-1
    • UNII-1SCS723I0R
    • 1-Thiocyanato-4-(methylthio)butane
    • 4-methylthiobutylthiocyanate
    • 4-methylsulanylbutyl thiocyanate
    • SCHEMBL14294571
    • CHEBI:180129
    • DTXSID601266445
    • 4-(Methylsulfanyl)butyl thiocyanate
    • 4-(Methylthio)butyl thiocyanate, 9CI
    • 41756-12-1

  • Applications

    Chemical name: 4-(Methylthio)butyl thiocyanate; CAS number: 41756-12-1. In industrial practice, it is primarily used as a synthetic intermediate for sulfur- and thiocyanate-containing building blocks in pharmaceutical, agrochemical, and materials research. It can serve as an odorant or fixative component in fragrances for perfumery, cosmetics, and household products. It is also evaluated as a precursor for polymers and coatings to introduce thiol/thiocyanate functionality into polymer backbones. In research and development, it is commonly used as a starting material to prepare related thioether and thiocyanate derivatives under appropriate handling and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 951.24
    methanol 1064.25
    isopropanol 636.09
    water 0.71
    ethyl acetate 1673.83
    n-propanol 683.01
    acetone 5647.28
    n-butanol 520.23
    acetonitrile 1415.79
    DMF 3667.68
    toluene 803.2
    isobutanol 441.58
    1,4-dioxane 2684.8
    methyl acetate 1477.5
    THF 4056.39
    2-butanone 2167.84
    n-pentanol 437.8
    sec-butanol 433.33
    n-hexane 100.47
    ethylene glycol 314.49
    NMP 2708.15
    cyclohexane 395.14
    DMSO 6912.89
    n-butyl acetate 1278.21
    n-octanol 227.65
    chloroform 2756.93
    n-propyl acetate 1061.59
    acetic acid 1771.86
    dichloromethane 2221.25
    cyclohexanone 3639.05
    propylene glycol 349.75
    isopropyl acetate 950.57
    DMAc 1834.98
    2-ethoxyethanol 820.03
    isopentanol 404.88
    n-heptane 117.84
    ethyl formate 798.27
    1,2-dichloroethane 2154.11
    n-hexanol 528.93
    2-methoxyethanol 1354.29
    isobutyl acetate 592.87
    tetrachloromethane 575.05
    n-pentyl acetate 661.27
    transcutol 3602.97
    n-heptanol 217.77
    ethylbenzene 249.83
    MIBK 751.04
    2-propoxyethanol 889.34
    tert-butanol 752.9
    MTBE 778.41
    2-butoxyethanol 503.66
    propionic acid 979.55
    o-xylene 347.92
    formic acid 525.38
    diethyl ether 1070.59
    m-xylene 424.82
    p-xylene 373.04
    chlorobenzene 1291.56
    dimethyl carbonate 515.61
    n-octane 39.86
    formamide 986.48
    cyclopentanone 4414.89
    2-pentanone 1811.4
    anisole 637.79
    cyclopentyl methyl ether 1607.61
    gamma-butyrolactone 3605.52
    1-methoxy-2-propanol 996.42
    pyridine 2702.81
    3-pentanone 1298.51
    furfural 2535.15
    n-dodecane 27.81
    diethylene glycol 771.7
    diisopropyl ether 322.35
    tert-amyl alcohol 466.73
    acetylacetone 2568.86
    n-hexadecane 33.8
    acetophenone 697.52
    methyl propionate 1177.21
    isopentyl acetate 880.26
    trichloroethylene 4063.35
    n-nonanol 190.34
    cyclohexanol 826.79
    benzyl alcohol 471.21
    2-ethylhexanol 330.06
    isooctanol 180.64
    dipropyl ether 682.7
    1,2-dichlorobenzene 1050.39
    ethyl lactate 331.38
    propylene carbonate 1464.5
    n-methylformamide 1497.94
    2-pentanol 351.89
    n-pentane 84.38
    1-propoxy-2-propanol 751.28
    1-methoxy-2-propyl acetate 1024.77
    2-(2-methoxypropoxy) propanol 484.95
    mesitylene 281.46
    ε-caprolactone 1889.58
    p-cymene 199.95
    epichlorohydrin 2722.37
    1,1,1-trichloroethane 2148.66
    2-aminoethanol 467.96
    morpholine-4-carbaldehyde 2211.23
    sulfolane 4333.57
    2,2,4-trimethylpentane 38.02
    2-methyltetrahydrofuran 2216.66
    n-hexyl acetate 700.15
    isooctane 40.7
    2-(2-butoxyethoxy)ethanol 756.26
    sec-butyl acetate 571.77
    tert-butyl acetate 1052.1
    decalin 94.97
    glycerin 571.88
    diglyme 1800.99
    acrylic acid 1011.59
    isopropyl myristate 250.04
    n-butyric acid 1229.55
    acetyl acetate 1184.72
    di(2-ethylhexyl) phthalate 218.35
    ethyl propionate 702.23
    nitromethane 3807.22
    1,2-diethoxyethane 1359.17
    benzonitrile 960.48
    trioctyl phosphate 169.6
    1-bromopropane 868.63
    gamma-valerolactone 3675.99
    n-decanol 143.17
    triethyl phosphate 286.1
    4-methyl-2-pentanol 196.68
    propionitrile 887.19
    vinylene carbonate 1370.5
    1,1,2-trichlorotrifluoroethane 2098.47
    DMS 715.31
    cumene 144.53
    2-octanol 168.63
    2-hexanone 1064.93
    octyl acetate 306.07
    limonene 354.29
    1,2-dimethoxyethane 1547.35
    ethyl orthosilicate 286.18
    tributyl phosphate 236.0
    diacetone alcohol 924.72
    N,N-dimethylaniline 360.13
    acrylonitrile 1247.99
    aniline 868.18
    1,3-propanediol 620.23
    bromobenzene 1386.5
    dibromomethane 1530.13
    1,1,2,2-tetrachloroethane 3024.01
    2-methyl-cyclohexyl acetate 493.87
    tetrabutyl urea 332.83
    diisobutyl methanol 232.4
    2-phenylethanol 505.05
    styrene 415.31
    dioctyl adipate 405.59
    dimethyl sulfate 1025.16
    ethyl butyrate 805.19
    methyl lactate 479.15
    butyl lactate 470.1
    diethyl carbonate 464.67
    propanediol butyl ether 543.71
    triethyl orthoformate 543.6
    p-tert-butyltoluene 208.4
    methyl 4-tert-butylbenzoate 470.8
    morpholine 2611.68
    tert-butylamine 438.99
    n-dodecanol 115.84
    dimethoxymethane 1515.48
    ethylene carbonate 1170.97
    cyrene 540.44
    2-ethoxyethyl acetate 998.49
    2-ethylhexyl acetate 715.26
    1,2,4-trichlorobenzene 1172.64
    4-methylpyridine 1831.07
    dibutyl ether 535.49
    2,6-dimethyl-4-heptanol 232.4
    DEF 1429.67
    dimethyl isosorbide 1035.3
    tetrachloroethylene 2195.19
    eugenol 491.03
    triacetin 835.55
    span 80 505.95
    1,4-butanediol 276.23
    1,1-dichloroethane 1923.31
    2-methyl-1-pentanol 309.91
    methyl formate 1124.37
    2-methyl-1-butanol 344.17
    n-decane 50.57
    butyronitrile 854.25
    3,7-dimethyl-1-octanol 242.72
    1-chlorooctane 233.96
    1-chlorotetradecane 87.38
    n-nonane 53.11
    undecane 35.68
    tert-butylcyclohexane 71.48
    cyclooctane 105.09
    cyclopentanol 959.84
    tetrahydropyran 2838.3
    tert-amyl methyl ether 472.25
    2,5,8-trioxanonane 1080.35
    1-hexene 341.6
    2-isopropoxyethanol 562.62
    2,2,2-trifluoroethanol 574.84
    methyl butyrate 970.92

    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