8-(Methylsulfanyl)octanenitrile

Overview IFRA Request a quote

  • Identifiers

    CAS number
    58214-93-0

    Molecular formula
    C9H17NS

    SMILES
    CSCCCCCCCC#N

    Safety labels

  • Odor profile

    Fragrance
    Citrus 50.71%
    Fatty 48.16%
    Meaty 43.49%
    Floral 42.61%
    Fresh 41.57%
    Sweet 37.86%
    Waxy 35.53%
    Fruity 34.54%
    Metallic 34.53%
    Green 31.1%

     

    Flavor
    Sulfurous 25.63%
    Skunky 21.31%
    Violet-leaf 20.85%
    Glue 20.79%
    Bloody 20.49%
    Greasy 20.48%
    Delicate 20.07%
    Turnup 19.77%
    Slightly waxy 19.76%
    Scallion 19.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.05 (neutral)

    Molecular weight
    171.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 122.46 ˚C est.

  • Synonyms

    • 8-Methylsulfanyloctanenitrile
    • 8-(methylsulfanyl)octanenitrile
    • Octanenitrile, 8-(methylthio)-
    • 8-(Methylthio)octanenitrile
    • 58214-93-0
    • 8-Methylthiooctanenitrile
    • 8-Methylthiooctanonitril
    • 8-methylsulanyloctanenitrile
    • 8-(Methylthio)-Octanenitrile
    • 1-Cyano-8-(methylthio)heptane
    • SCHEMBL21621968
    • DTXSID30206957
    • BWZCPICNIWWLFX-UHFFFAOYSA-N
    • CHEBI:179180
    • 8-(Methylthio)octanenitrile, 9CI
    • DB-296842
    • Q63392222
    • 58214-93-0

  • Applications

    8-(Methylsulfanyl)octanenitrile (CAS 58214-93-0) is primarily viewed as a chemical intermediate in the synthesis of sulfur-containing compounds for industrial use; in the perfumery and fragrance sector, it can serve as a precursor or intermediate for sulfur-containing scent compounds; in cosmetics and personal care, it is processed to convert into fragrance-related compounds or related additives; in polymers and plastics manufacturing, it can be a building block or precursor for sulfur-containing monomers and materials; in coatings and inks, this compound is explored as a precursor for durable coatings and inks with specific surface interactions; in industrial organic synthesis, it is considered a feedstock for reactions forming sulfur links and nitriles to develop specialized products, subject to local regulations and handling requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4780.37
    methanol 5201.32
    isopropanol 3655.61
    water 0.39
    ethyl acetate 7192.25
    n-propanol 3706.99
    acetone 24434.55
    n-butanol 2813.45
    acetonitrile 7613.52
    DMF 10957.74
    toluene 2967.64
    isobutanol 2358.6
    1,4-dioxane 9393.14
    methyl acetate 5797.29
    THF 14771.13
    2-butanone 9767.58
    n-pentanol 1861.57
    sec-butanol 2381.94
    n-hexane 793.23
    ethylene glycol 755.75
    NMP 7292.78
    cyclohexane 2732.99
    DMSO 22909.0
    n-butyl acetate 4967.93
    n-octanol 822.76
    chloroform 10711.2
    n-propyl acetate 4071.64
    acetic acid 5169.86
    dichloromethane 10682.87
    cyclohexanone 14924.96
    propylene glycol 1050.71
    isopropyl acetate 3555.8
    DMAc 4955.12
    2-ethoxyethanol 2607.74
    isopentanol 1864.41
    n-heptane 668.88
    ethyl formate 3666.95
    1,2-dichloroethane 8817.67
    n-hexanol 1973.27
    2-methoxyethanol 4635.6
    isobutyl acetate 1925.96
    tetrachloromethane 2148.58
    n-pentyl acetate 2346.25
    transcutol 8794.16
    n-heptanol 727.54
    ethylbenzene 944.72
    MIBK 2653.85
    2-propoxyethanol 2753.58
    tert-butanol 3450.39
    MTBE 3277.52
    2-butoxyethanol 1401.01
    propionic acid 3582.98
    o-xylene 1140.94
    formic acid 1120.34
    diethyl ether 6285.99
    m-xylene 1319.45
    p-xylene 1309.05
    chlorobenzene 4159.9
    dimethyl carbonate 1581.03
    n-octane 188.43
    formamide 2460.84
    cyclopentanone 15723.13
    2-pentanone 7888.91
    anisole 1967.51
    cyclopentyl methyl ether 6090.37
    gamma-butyrolactone 11936.77
    1-methoxy-2-propanol 3284.65
    pyridine 9660.0
    3-pentanone 5356.69
    furfural 7378.34
    n-dodecane 87.97
    diethylene glycol 1815.11
    diisopropyl ether 1396.02
    tert-amyl alcohol 1953.23
    acetylacetone 8526.67
    n-hexadecane 111.41
    acetophenone 1940.15
    methyl propionate 4563.18
    isopentyl acetate 2917.8
    trichloroethylene 13459.78
    n-nonanol 639.55
    cyclohexanol 3765.01
    benzyl alcohol 1357.42
    2-ethylhexanol 1182.6
    isooctanol 563.74
    dipropyl ether 3189.14
    1,2-dichlorobenzene 3014.89
    ethyl lactate 943.5
    propylene carbonate 4627.63
    n-methylformamide 5518.91
    2-pentanol 1914.15
    n-pentane 664.71
    1-propoxy-2-propanol 2405.72
    1-methoxy-2-propyl acetate 2924.05
    2-(2-methoxypropoxy) propanol 993.43
    mesitylene 810.28
    ε-caprolactone 7257.67
    p-cymene 606.55
    epichlorohydrin 9049.61
    1,1,1-trichloroethane 7843.7
    2-aminoethanol 1493.23
    morpholine-4-carbaldehyde 5839.99
    sulfolane 13071.29
    2,2,4-trimethylpentane 149.62
    2-methyltetrahydrofuran 9185.42
    n-hexyl acetate 2325.8
    isooctane 139.94
    2-(2-butoxyethoxy)ethanol 1689.28
    sec-butyl acetate 1955.06
    tert-butyl acetate 3128.3
    decalin 397.0
    glycerin 1237.15
    diglyme 4538.41
    acrylic acid 2949.27
    isopropyl myristate 715.05
    n-butyric acid 5312.04
    acetyl acetate 3856.63
    di(2-ethylhexyl) phthalate 491.65
    ethyl propionate 2662.94
    nitromethane 12555.33
    1,2-diethoxyethane 4189.04
    benzonitrile 3181.13
    trioctyl phosphate 419.61
    1-bromopropane 4931.84
    gamma-valerolactone 12320.44
    n-decanol 424.83
    triethyl phosphate 817.93
    4-methyl-2-pentanol 734.83
    propionitrile 4612.36
    vinylene carbonate 4142.02
    1,1,2-trichlorotrifluoroethane 5332.06
    DMS 1782.93
    cumene 457.92
    2-octanol 568.32
    2-hexanone 4210.76
    octyl acetate 870.37
    limonene 1245.59
    1,2-dimethoxyethane 5462.51
    ethyl orthosilicate 814.93
    tributyl phosphate 607.53
    diacetone alcohol 2563.63
    N,N-dimethylaniline 941.91
    acrylonitrile 5204.4
    aniline 2817.09
    1,3-propanediol 2124.66
    bromobenzene 4688.21
    dibromomethane 7500.62
    1,1,2,2-tetrachloroethane 10133.86
    2-methyl-cyclohexyl acetate 1482.59
    tetrabutyl urea 820.36
    diisobutyl methanol 727.58
    2-phenylethanol 1317.22
    styrene 1601.97
    dioctyl adipate 1080.29
    dimethyl sulfate 2583.39
    ethyl butyrate 3056.7
    methyl lactate 1354.71
    butyl lactate 1342.54
    diethyl carbonate 1488.26
    propanediol butyl ether 1339.11
    triethyl orthoformate 1730.94
    p-tert-butyltoluene 585.01
    methyl 4-tert-butylbenzoate 1078.21
    morpholine 9855.46
    tert-butylamine 2129.41
    n-dodecanol 318.53
    dimethoxymethane 5214.43
    ethylene carbonate 3994.97
    cyrene 1022.6
    2-ethoxyethyl acetate 2813.08
    2-ethylhexyl acetate 2307.87
    1,2,4-trichlorobenzene 3054.82
    4-methylpyridine 6785.46
    dibutyl ether 2250.66
    2,6-dimethyl-4-heptanol 727.58
    DEF 5377.14
    dimethyl isosorbide 2024.81
    tetrachloroethylene 6858.4
    eugenol 965.68
    triacetin 1961.05
    span 80 1125.57
    1,4-butanediol 827.98
    1,1-dichloroethane 8500.0
    2-methyl-1-pentanol 1138.86
    methyl formate 3886.26
    2-methyl-1-butanol 1692.17
    n-decane 202.55
    butyronitrile 4893.39
    3,7-dimethyl-1-octanol 713.86
    1-chlorooctane 863.2
    1-chlorotetradecane 255.07
    n-nonane 245.14
    undecane 125.65
    tert-butylcyclohexane 267.31
    cyclooctane 596.59
    cyclopentanol 4295.77
    tetrahydropyran 13463.29
    tert-amyl methyl ether 1834.17
    2,5,8-trioxanonane 2297.07
    1-hexene 2366.36
    2-isopropoxyethanol 1611.44
    2,2,2-trifluoroethanol 1420.87
    methyl butyrate 4029.94

    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