Butanenitrile, 4-methylthio-

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  • Identifiers

    CAS number
    59121-24-3

    Molecular formula
    C5H9NS

    SMILES
    CSCCCC#N

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1733.0

  • Odor profile

    Fragrance
    Meaty 41.33%
    Sulfurous 40.86%
    Onion 38.37%
    Sweet 34.92%
    Vegetable 34.33%
    Fatty 33.27%
    Garlic 32.39%
    Roasted 31.7%
    Cooked 31.63%
    Cabbage 31.22%

     

    Flavor
    Sulfurous 43.39%
    Onion 37.73%
    Garlic 28.6%
    Sulfury 27.84%
    Alliaceous 27.8%
    Meaty 27.21%
    Cooked 26.43%
    Roasted 25.86%
    Radish 23.85%
    Metallic 23.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.8 (weak acid)

    Molecular weight
    115.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point

    • 77.34 ˚C est.

  • Synonyms

    • 59121-24-3
    • 4-(Methylthio)butylnitrile
    • 4-(methylthio)butanenitrile
    • Butanenitrile, 4-(methylthio)-
    • 4-(Methylsulfanyl)butanenitrile
    • 4-methylsulfanylbutanenitrile
    • 4-Methylthiobutanenitrile
    • Butanenitrile, 4-methylthio-
    • 4-(Methylthio)butyronitrile
    • DTXSID90207864
    • 4-Methylthiobutyl nitrile
    • 3-methylthiopropyl cyanide
    • 4-Methylthio butanenitrile
    • 3-(Methylthio)propyl cyanide
    • 4-(Methylthio)-butanonitrile
    • SCHEMBL371401
    • DTXCID40130355
    • 4-(Methylsulfanyl)butanenitrile #
    • AKOS010085292
    • FM25963
    • DB-228895
    • CS-0240117
    • D86288
    • EN300-225195
    • 861-056-7

  • Applications

    Butanenitrile, 4-methylthio- is primarily used as an organic synthesis intermediate, where the nitrile group provides a versatile handle and the 4-methylthio substituent enables diverse transformations to sulfur-containing compounds. It serves as a building block for the preparation of pharmaceutical and agrochemical intermediates, as well as sulfur-heterocycle motifs and related specialty compounds. In materials science, it can be employed as a functionalized nitrile precursor for access to sulfur-containing polymers and copolymers or other specialty materials. The compound may also be evaluated for fragrance chemistry as a potential fragment or precursor to odorants, though its use in perfumery is not universally established. Overall, its primary value lies in its role as a versatile synthetic intermediate, with applications limited by regulatory and formulation considerations. CAS number: 59121-24-3.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 798.88
    methanol 897.2
    isopropanol 495.78
    water 2.44
    ethyl acetate 1624.95
    n-propanol 539.66
    acetone 4505.85
    n-butanol 459.97
    acetonitrile 1783.11
    DMF 2426.82
    toluene 506.46
    isobutanol 330.03
    1,4-dioxane 2583.09
    methyl acetate 1475.42
    THF 3877.4
    2-butanone 1948.15
    n-pentanol 293.35
    sec-butanol 352.09
    n-hexane 82.08
    ethylene glycol 241.62
    NMP 3047.7
    cyclohexane 434.9
    DMSO 4744.92
    n-butyl acetate 1386.09
    n-octanol 251.04
    chloroform 3156.84
    n-propyl acetate 845.35
    acetic acid 2040.02
    dichloromethane 3519.75
    cyclohexanone 3945.45
    propylene glycol 227.58
    isopropyl acetate 767.08
    DMAc 1267.07
    2-ethoxyethanol 477.1
    isopentanol 303.79
    n-heptane 149.26
    ethyl formate 928.82
    1,2-dichloroethane 2145.03
    n-hexanol 448.25
    2-methoxyethanol 932.88
    isobutyl acetate 441.96
    tetrachloromethane 547.66
    n-pentyl acetate 683.81
    transcutol 2916.18
    n-heptanol 196.56
    ethylbenzene 192.8
    MIBK 541.19
    2-propoxyethanol 704.45
    tert-butanol 497.53
    MTBE 483.67
    2-butoxyethanol 429.69
    propionic acid 986.21
    o-xylene 263.25
    formic acid 544.14
    diethyl ether 905.32
    m-xylene 278.9
    p-xylene 295.96
    chlorobenzene 1216.83
    dimethyl carbonate 439.86
    n-octane 46.78
    formamide 953.04
    cyclopentanone 4696.54
    2-pentanone 1505.64
    anisole 529.16
    cyclopentyl methyl ether 1325.47
    gamma-butyrolactone 4094.74
    1-methoxy-2-propanol 613.44
    pyridine 2369.45
    3-pentanone 1139.05
    furfural 3031.58
    n-dodecane 33.25
    diethylene glycol 588.2
    diisopropyl ether 224.54
    tert-amyl alcohol 324.83
    acetylacetone 2223.39
    n-hexadecane 41.05
    acetophenone 584.34
    methyl propionate 1059.8
    isopentyl acetate 872.77
    trichloroethylene 4345.37
    n-nonanol 208.16
    cyclohexanol 754.72
    benzyl alcohol 357.16
    2-ethylhexanol 304.33
    isooctanol 153.12
    dipropyl ether 680.75
    1,2-dichlorobenzene 980.25
    ethyl lactate 280.99
    propylene carbonate 1740.9
    n-methylformamide 1315.71
    2-pentanol 289.78
    n-pentane 81.36
    1-propoxy-2-propanol 623.48
    1-methoxy-2-propyl acetate 938.75
    2-(2-methoxypropoxy) propanol 430.76
    mesitylene 185.76
    ε-caprolactone 2110.45
    p-cymene 208.57
    epichlorohydrin 2576.41
    1,1,1-trichloroethane 1970.56
    2-aminoethanol 330.55
    morpholine-4-carbaldehyde 2227.37
    sulfolane 4455.42
    2,2,4-trimethylpentane 28.71
    2-methyltetrahydrofuran 2335.57
    n-hexyl acetate 791.12
    isooctane 26.35
    2-(2-butoxyethoxy)ethanol 667.66
    sec-butyl acetate 461.4
    tert-butyl acetate 759.82
    decalin 87.54
    glycerin 360.42
    diglyme 1492.15
    acrylic acid 1036.6
    isopropyl myristate 288.14
    n-butyric acid 1223.77
    acetyl acetate 1305.39
    di(2-ethylhexyl) phthalate 235.07
    ethyl propionate 629.83
    nitromethane 4631.37
    1,2-diethoxyethane 1217.52
    benzonitrile 961.03
    trioctyl phosphate 194.2
    1-bromopropane 932.38
    gamma-valerolactone 3954.09
    n-decanol 155.95
    triethyl phosphate 303.39
    4-methyl-2-pentanol 139.3
    propionitrile 913.75
    vinylene carbonate 1546.02
    1,1,2-trichlorotrifluoroethane 1655.03
    DMS 767.14
    cumene 116.21
    2-octanol 160.9
    2-hexanone 842.05
    octyl acetate 359.51
    limonene 413.64
    1,2-dimethoxyethane 1130.7
    ethyl orthosilicate 277.17
    tributyl phosphate 274.97
    diacetone alcohol 626.45
    N,N-dimethylaniline 277.86
    acrylonitrile 1229.39
    aniline 632.23
    1,3-propanediol 461.66
    bromobenzene 1276.83
    dibromomethane 1905.14
    1,1,2,2-tetrachloroethane 2663.31
    2-methyl-cyclohexyl acetate 562.48
    tetrabutyl urea 367.99
    diisobutyl methanol 219.0
    2-phenylethanol 445.18
    styrene 317.63
    dioctyl adipate 452.24
    dimethyl sulfate 855.73
    ethyl butyrate 875.42
    methyl lactate 397.91
    butyl lactate 438.25
    diethyl carbonate 497.8
    propanediol butyl ether 462.24
    triethyl orthoformate 519.74
    p-tert-butyltoluene 192.15
    methyl 4-tert-butylbenzoate 454.92
    morpholine 2244.57
    tert-butylamine 285.95
    n-dodecanol 124.54
    dimethoxymethane 991.73
    ethylene carbonate 1303.47
    cyrene 495.16
    2-ethoxyethyl acetate 988.97
    2-ethylhexyl acetate 726.97
    1,2,4-trichlorobenzene 1096.57
    4-methylpyridine 1667.54
    dibutyl ether 560.45
    2,6-dimethyl-4-heptanol 219.0
    DEF 1235.36
    dimethyl isosorbide 987.17
    tetrachloroethylene 1941.68
    eugenol 419.83
    triacetin 866.58
    span 80 494.13
    1,4-butanediol 181.33
    1,1-dichloroethane 1875.73
    2-methyl-1-pentanol 213.44
    methyl formate 1171.97
    2-methyl-1-butanol 270.7
    n-decane 59.66
    butyronitrile 951.41
    3,7-dimethyl-1-octanol 240.77
    1-chlorooctane 265.69
    1-chlorotetradecane 98.03
    n-nonane 64.5
    undecane 42.54
    tert-butylcyclohexane 59.34
    cyclooctane 96.02
    cyclopentanol 988.95
    tetrahydropyran 2730.12
    tert-amyl methyl ether 340.62
    2,5,8-trioxanonane 954.93
    1-hexene 261.62
    2-isopropoxyethanol 347.06
    2,2,2-trifluoroethanol 667.71
    methyl butyrate 881.82

    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

Botanical

Name CAS Botanical Proportion
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.01%