9-(Methylthio)nonanenitrile

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  • Identifiers

    CAS number
    58214-94-1

    Molecular formula
    C10H19NS

    SMILES
    CSCCCCCCCCC#N

    Safety labels

  • Odor profile

    Fragrance
    Citrus 52.38%
    Fatty 49.44%
    Meaty 45.32%
    Fresh 44.06%
    Floral 40.45%
    Waxy 38.12%
    Fruity 37.65%
    Sweet 36.87%
    Metallic 34.42%
    Green 31.14%

     

    Flavor
    Sulfurous 22.48%
    Skunky 21.21%
    Violet-leaf 20.72%
    Glue 20.65%
    Delicate 20.43%
    Bloody 20.27%
    Greasy 20.26%
    Slightly waxy 20.12%
    Nitrile 19.58%
    Turnup 19.57%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.07 (neutral)

    Molecular weight
    185.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    304°C

    Flash point

    • 130.7 ˚C est.

  • Synonyms

    • 9-Methylthiononanenitrile
    • 9-Methylsulfanylnonanenitrile
    • 9-(Methylthio)nonanenitrile
    • 58214-94-1
    • 9-(methylsulfanyl)nonanenitrile
    • Nonanenitrile, 9-(methylthio)-
    • 9-Methylthiononanonitrile
    • 9-Methylthiononanonitril
    • 9-methylsulanylnonanenitrile
    • 4P7FP6NL5N
    • 9-(Methylthio)-Nonanenitrile
    • 1-Cyano-8-(methylthio)octane
    • DTXSID20973782
    • CHEBI:191654
    • KQKRRHTVZQEXBX-UHFFFAOYSA-N
    • 9-(Methylthio)nonanenitrile, 9CI
    • DB-296944
    • Q63409325
    • 58214-94-1

  • Applications

    9-(Methylthio)nonanenitrile (CAS 58214-94-1) is principally used as a synthetic intermediate in the production of specialty chemicals. In industrial manufacturing, it serves as a building block for sulfur-containing, thioether-containing compounds and can be converted into amines or other functionalities for downstream applications. It is commonly evaluated for use in pharmaceutical and agrochemical syntheses, where the nitrile moiety and sulfur linkage enable routes to target molecules. In polymer and coatings chemistry, it provides a functionalized nitrile with a sulfur-containing linkage that can be incorporated into polymer backbones or used in crosslinking strategies. The fragrance and flavor sectors may also explore it as a precursor to sulfur-containing aroma fragments, while research and development in advanced materials can consider it for niche applications. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3035.31
    methanol 3231.92
    isopropanol 2468.62
    water 0.16
    ethyl acetate 5526.45
    n-propanol 2550.42
    acetone 15910.71
    n-butanol 2035.77
    acetonitrile 4970.88
    DMF 7193.96
    toluene 2301.6
    isobutanol 1697.35
    1,4-dioxane 7165.39
    methyl acetate 4239.5
    THF 11507.93
    2-butanone 6959.03
    n-pentanol 1403.38
    sec-butanol 1762.6
    n-hexane 714.73
    ethylene glycol 437.78
    NMP 5433.25
    cyclohexane 2565.41
    DMSO 15406.16
    n-butyl acetate 3927.27
    n-octanol 669.83
    chloroform 8965.84
    n-propyl acetate 3331.25
    acetic acid 3332.7
    dichloromethane 8874.36
    cyclohexanone 11605.25
    propylene glycol 688.81
    isopropyl acetate 2849.24
    DMAc 3780.18
    2-ethoxyethanol 1942.18
    isopentanol 1432.21
    n-heptane 659.87
    ethyl formate 2674.42
    1,2-dichloroethane 7123.28
    n-hexanol 1521.57
    2-methoxyethanol 3327.09
    isobutyl acetate 1633.38
    tetrachloromethane 1833.35
    n-pentyl acetate 2010.77
    transcutol 6707.69
    n-heptanol 596.08
    ethylbenzene 800.89
    MIBK 2127.94
    2-propoxyethanol 2129.37
    tert-butanol 2515.4
    MTBE 2603.02
    2-butoxyethanol 1146.75
    propionic acid 2501.07
    o-xylene 954.75
    formic acid 638.84
    diethyl ether 5073.79
    m-xylene 1076.74
    p-xylene 1078.4
    chlorobenzene 3324.82
    dimethyl carbonate 1146.07
    n-octane 183.29
    formamide 1427.27
    cyclopentanone 11872.89
    2-pentanone 5810.81
    anisole 1621.32
    cyclopentyl methyl ether 4974.6
    gamma-butyrolactone 9275.58
    1-methoxy-2-propanol 2426.48
    pyridine 7100.19
    3-pentanone 4169.42
    furfural 5603.11
    n-dodecane 82.73
    diethylene glycol 1326.69
    diisopropyl ether 1215.44
    tert-amyl alcohol 1498.81
    acetylacetone 6332.58
    n-hexadecane 104.29
    acetophenone 1587.93
    methyl propionate 3453.53
    isopentyl acetate 2419.31
    trichloroethylene 10575.51
    n-nonanol 534.19
    cyclohexanol 2955.1
    benzyl alcohol 1079.33
    2-ethylhexanol 1004.25
    isooctanol 483.55
    dipropyl ether 2783.38
    1,2-dichlorobenzene 2526.99
    ethyl lactate 778.2
    propylene carbonate 3720.63
    n-methylformamide 3537.55
    2-pentanol 1481.68
    n-pentane 580.55
    1-propoxy-2-propanol 1941.17
    1-methoxy-2-propyl acetate 2391.35
    2-(2-methoxypropoxy) propanol 840.1
    mesitylene 681.83
    ε-caprolactone 5779.47
    p-cymene 542.38
    epichlorohydrin 7064.69
    1,1,1-trichloroethane 6506.09
    2-aminoethanol 957.01
    morpholine-4-carbaldehyde 4408.09
    sulfolane 10070.94
    2,2,4-trimethylpentane 136.65
    2-methyltetrahydrofuran 7195.51
    n-hexyl acetate 1959.69
    isooctane 126.83
    2-(2-butoxyethoxy)ethanol 1386.2
    sec-butyl acetate 1706.18
    tert-butyl acetate 2596.79
    decalin 376.97
    glycerin 815.11
    diglyme 3694.94
    acrylic acid 1994.25
    isopropyl myristate 633.47
    n-butyric acid 3855.19
    acetyl acetate 3056.37
    di(2-ethylhexyl) phthalate 436.43
    ethyl propionate 2265.31
    nitromethane 8279.1
    1,2-diethoxyethane 3496.8
    benzonitrile 2429.52
    trioctyl phosphate 368.97
    1-bromopropane 4209.1
    gamma-valerolactone 9263.77
    n-decanol 359.52
    triethyl phosphate 746.34
    4-methyl-2-pentanol 600.4
    propionitrile 3264.05
    vinylene carbonate 3264.09
    1,1,2-trichlorotrifluoroethane 4169.94
    DMS 1441.32
    cumene 406.79
    2-octanol 475.45
    2-hexanone 3320.97
    octyl acetate 760.05
    limonene 1101.51
    1,2-dimethoxyethane 4252.11
    ethyl orthosilicate 749.43
    tributyl phosphate 531.87
    diacetone alcohol 2012.1
    N,N-dimethylaniline 800.36
    acrylonitrile 3563.65
    aniline 2076.39
    1,3-propanediol 1409.91
    bromobenzene 3824.55
    dibromomethane 6391.01
    1,1,2,2-tetrachloroethane 8347.54
    2-methyl-cyclohexyl acetate 1330.21
    tetrabutyl urea 705.63
    diisobutyl methanol 644.1
    2-phenylethanol 1055.03
    styrene 1328.03
    dioctyl adipate 973.31
    dimethyl sulfate 1968.27
    ethyl butyrate 2661.19
    methyl lactate 1000.19
    butyl lactate 1121.49
    diethyl carbonate 1325.54
    propanediol butyl ether 1052.36
    triethyl orthoformate 1551.19
    p-tert-butyltoluene 515.77
    methyl 4-tert-butylbenzoate 931.66
    morpholine 7378.47
    tert-butylamine 1611.6
    n-dodecanol 274.27
    dimethoxymethane 3879.26
    ethylene carbonate 3146.71
    cyrene 875.35
    2-ethoxyethyl acetate 2320.44
    2-ethylhexyl acetate 1948.54
    1,2,4-trichlorobenzene 2522.43
    4-methylpyridine 5041.88
    dibutyl ether 1976.99
    2,6-dimethyl-4-heptanol 644.1
    DEF 4106.78
    dimethyl isosorbide 1768.9
    tetrachloroethylene 5559.81
    eugenol 818.46
    triacetin 1687.76
    span 80 946.7
    1,4-butanediol 585.65
    1,1-dichloroethane 6752.86
    2-methyl-1-pentanol 901.91
    methyl formate 2527.88
    2-methyl-1-butanol 1272.29
    n-decane 192.35
    butyronitrile 3577.43
    3,7-dimethyl-1-octanol 612.15
    1-chlorooctane 774.32
    1-chlorotetradecane 233.4
    n-nonane 233.11
    undecane 117.76
    tert-butylcyclohexane 246.38
    cyclooctane 572.81
    cyclopentanol 3276.62
    tetrahydropyran 10520.01
    tert-amyl methyl ether 1531.31
    2,5,8-trioxanonane 1930.13
    1-hexene 1993.54
    2-isopropoxyethanol 1264.44
    2,2,2-trifluoroethanol 976.76
    methyl butyrate 3294.04

    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