Hexanenitrile, 6-(methylthio)-

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    72931-29-4

    Molecular formula
    C7H13NS

    SMILES
    CSCCCCCC#N

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 2089.0

  • Odor profile

    Fragrance
    Fatty 42.59%
    Floral 41.79%
    Meaty 39.57%
    Citrus 38.3%
    Sweet 37.56%
    Metallic 33.8%
    Fresh 31.06%
    Vegetable 30.07%
    Sulfurous 28.88%
    Savory 28.37%

     

    Flavor
    Sulfurous 34.57%
    Onion 25.6%
    Sulfury 23.12%
    Meaty 22.96%
    Radish 22.66%
    Skunky 21.14%
    Glue 20.92%
    Greasy 20.77%
    Bloody 20.75%
    Violet-leaf 20.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.19 (neutral)

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 99.29 ˚C est.

  • Synonyms

    • Hexanenitrile, 6-(methylthio)-
    • 72931-29-4
    • 6-(methylsulfanyl)hexanenitrile
    • 6-methylsulfanylhexanenitrile
    • 6-(Methylthio)hexanenitrile
    • DTXSID70223224
    • 6-Methylthiohexanenitrile
    • 6-methylthio hexanonitrile
    • 5-Methylthiopentyl cyanide
    • 1-Cyano-5-(methylthio)pentane
    • DTXCID70145715
    • ULSCBSNSXYDREI-UHFFFAOYSA-N
    • XCA93129
    • G53748
    • EN300-7325762
    • Q63395250
    • 840-303-2

  • Applications

    Hexanenitrile, 6-(methylthio)- (CAS 72931-29-4) is primarily used as an organic synthesis intermediate in the production of sulfur-containing compounds. It serves as a building block for the preparation of pharmaceuticals and agrochemicals, enabling late-stage functionalization that introduces thioether and nitrile functionalities. The compound is also employed as a precursor in the synthesis of specialty polymers and coatings, where its nitrile and thioether groups support cross-linking and modular design. It may also be evaluated as an intermediate for fragrance chemistry or other fine-chemical routes, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2113.19
    methanol 2424.79
    isopropanol 1533.19
    water 0.88
    ethyl acetate 2473.27
    n-propanol 1489.56
    acetone 8050.46
    n-butanol 1166.25
    acetonitrile 3065.06
    DMF 4632.99
    toluene 1164.34
    isobutanol 983.88
    1,4-dioxane 3774.24
    methyl acetate 2200.32
    THF 5572.67
    2-butanone 3253.08
    n-pentanol 798.85
    sec-butanol 989.03
    n-hexane 263.83
    ethylene glycol 536.25
    NMP 3334.89
    cyclohexane 1086.62
    DMSO 8531.87
    n-butyl acetate 2137.57
    n-octanol 455.5
    chloroform 5097.35
    n-propyl acetate 1460.08
    acetic acid 2745.26
    dichloromethane 4715.62
    cyclohexanone 5812.69
    propylene glycol 626.86
    isopropyl acetate 1243.05
    DMAc 2101.3
    2-ethoxyethanol 1085.44
    isopentanol 769.49
    n-heptane 341.81
    ethyl formate 1476.57
    1,2-dichloroethane 3329.74
    n-hexanol 1078.73
    2-methoxyethanol 1978.81
    isobutyl acetate 763.73
    tetrachloromethane 1012.64
    n-pentyl acetate 994.2
    transcutol 4225.07
    n-heptanol 402.12
    ethylbenzene 414.39
    MIBK 941.85
    2-propoxyethanol 1375.75
    tert-butanol 1469.06
    MTBE 1128.35
    2-butoxyethanol 733.15
    propionic acid 1869.74
    o-xylene 529.77
    formic acid 674.25
    diethyl ether 1822.08
    m-xylene 590.38
    p-xylene 614.56
    chlorobenzene 1972.38
    dimethyl carbonate 651.09
    n-octane 100.39
    formamide 1156.98
    cyclopentanone 6233.96
    2-pentanone 2504.16
    anisole 861.94
    cyclopentyl methyl ether 2216.51
    gamma-butyrolactone 5072.66
    1-methoxy-2-propanol 1424.87
    pyridine 4095.96
    3-pentanone 1802.28
    furfural 3533.7
    n-dodecane 60.16
    diethylene glycol 1057.79
    diisopropyl ether 451.05
    tert-amyl alcohol 858.05
    acetylacetone 3109.57
    n-hexadecane 72.59
    acetophenone 914.6
    methyl propionate 1706.21
    isopentyl acetate 1320.51
    trichloroethylene 5902.64
    n-nonanol 359.26
    cyclohexanol 1764.81
    benzyl alcohol 674.04
    2-ethylhexanol 632.47
    isooctanol 311.13
    dipropyl ether 1305.8
    1,2-dichlorobenzene 1413.13
    ethyl lactate 472.84
    propylene carbonate 2153.35
    n-methylformamide 2345.73
    2-pentanol 779.58
    n-pentane 241.27
    1-propoxy-2-propanol 1180.78
    1-methoxy-2-propyl acetate 1299.59
    2-(2-methoxypropoxy) propanol 579.55
    mesitylene 377.84
    ε-caprolactone 2925.53
    p-cymene 344.82
    epichlorohydrin 3564.35
    1,1,1-trichloroethane 3334.53
    2-aminoethanol 827.41
    morpholine-4-carbaldehyde 2794.73
    sulfolane 5454.11
    2,2,4-trimethylpentane 65.59
    2-methyltetrahydrofuran 3370.07
    n-hexyl acetate 1096.71
    isooctane 63.72
    2-(2-butoxyethoxy)ethanol 937.15
    sec-butyl acetate 732.29
    tert-butyl acetate 1204.77
    decalin 179.3
    glycerin 808.7
    diglyme 2295.25
    acrylic acid 1641.37
    isopropyl myristate 388.42
    n-butyric acid 2248.35
    acetyl acetate 1538.25
    di(2-ethylhexyl) phthalate 305.06
    ethyl propionate 963.34
    nitromethane 5480.57
    1,2-diethoxyethane 1771.46
    benzonitrile 1572.84
    trioctyl phosphate 252.28
    1-bromopropane 1787.9
    gamma-valerolactone 5199.07
    n-decanol 256.55
    triethyl phosphate 403.41
    4-methyl-2-pentanol 338.57
    propionitrile 1876.88
    vinylene carbonate 2118.48
    1,1,2-trichlorotrifluoroethane 2409.44
    DMS 863.13
    cumene 226.04
    2-octanol 309.01
    2-hexanone 1556.82
    octyl acetate 476.33
    limonene 654.7
    1,2-dimethoxyethane 2133.52
    ethyl orthosilicate 387.82
    tributyl phosphate 339.91
    diacetone alcohol 1100.42
    N,N-dimethylaniline 473.09
    acrylonitrile 2401.28
    aniline 1244.99
    1,3-propanediol 1041.85
    bromobenzene 2087.63
    dibromomethane 3285.01
    1,1,2,2-tetrachloroethane 4338.16
    2-methyl-cyclohexyl acetate 744.5
    tetrabutyl urea 483.65
    diisobutyl methanol 402.18
    2-phenylethanol 729.45
    styrene 670.36
    dioctyl adipate 593.14
    dimethyl sulfate 1119.46
    ethyl butyrate 1305.54
    methyl lactate 675.75
    butyl lactate 670.74
    diethyl carbonate 711.8
    propanediol butyl ether 756.47
    triethyl orthoformate 794.35
    p-tert-butyltoluene 325.63
    methyl 4-tert-butylbenzoate 609.11
    morpholine 3811.56
    tert-butylamine 892.89
    n-dodecanol 203.03
    dimethoxymethane 1886.07
    ethylene carbonate 1871.31
    cyrene 621.58
    2-ethoxyethyl acetate 1247.72
    2-ethylhexyl acetate 1051.57
    1,2,4-trichlorobenzene 1456.09
    4-methylpyridine 2850.5
    dibutyl ether 959.92
    2,6-dimethyl-4-heptanol 402.18
    DEF 1946.62
    dimethyl isosorbide 1161.82
    tetrachloroethylene 3060.0
    eugenol 595.64
    triacetin 1017.97
    span 80 678.59
    1,4-butanediol 452.96
    1,1-dichloroethane 3445.01
    2-methyl-1-pentanol 498.07
    methyl formate 1739.65
    2-methyl-1-butanol 694.3
    n-decane 118.33
    butyronitrile 1979.2
    3,7-dimethyl-1-octanol 398.19
    1-chlorooctane 441.72
    1-chlorotetradecane 154.8
    n-nonane 136.53
    undecane 79.58
    tert-butylcyclohexane 125.76
    cyclooctane 240.22
    cyclopentanol 1949.28
    tetrahydropyran 4791.51
    tert-amyl methyl ether 662.88
    2,5,8-trioxanonane 1311.15
    1-hexene 746.62
    2-isopropoxyethanol 708.03
    2,2,2-trifluoroethanol 749.01
    methyl butyrate 1465.25

    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%