5-(Methylsulfanyl)pentanenitrile

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  • Identifiers

    CAS number
    59121-25-4

    Molecular formula
    C6H11NS

    SMILES
    CSCCCCC#N

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1211.0
    • Carbowax: 1926.0

  • Odor profile

    Meaty 40.72%
    Fatty 38.96%
    Sweet 35.87%
    Sulfurous 34.93%
    Floral 33.82%
    Metallic 32.97%
    Vegetable 32.59%
    Onion 32.15%
    Savory 29.93%
    Cabbage 29.89%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    6.26 (neutral)

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point est.
    85.23 ˚C

  • Synonyms

    • 5-(Methylsulfanyl)pentanenitrile
    • 59121-25-4
    • 5-methylsulfanylpentanenitrile
    • 5-(Methylthio)pentanenitrile
    • 1-Cyano-4-(methylthio)butane
    • Pentanenitrile, 5-(methylthio)-
    • 5-(methylthio)-valeronitrile,5-(methylthio)-pentanenitrile,1-cyano-4-(methylthio)butane,5-methylthiopentanenitrile
    • 5-methylthiopentanenitrile
    • DTXSID50974560
    • 4-Methylthiobutylcyanid
    • 5-Methylthiopentanonitrile
    • 5-Methylthiopentyl nitrile
    • 4-(Methylthio)butyl cyanide
    • 5-(Methylthio)-pentanonitrile
    • SCHEMBL4123525
    • 5-(Methylsulfinyl)pentyl Nitrile
    • CHEBI:183223
    • XPUDGEZWSNPCMM-UHFFFAOYSA-N
    • DTXCID101401985
    • 5-(Methylsulfanyl)pentanenitrile #
    • AKOS010782965
    • DB-229424
    • NS00126686
    • EN300-140927
    • G53544
    • Q63395939
    • Z823282284
    • 848-948-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 942.14
    methanol 1286.07
    isopropanol 593.34
    water 4.27
    ethyl acetate 1247.27
    n-propanol 721.25
    acetone 5308.27
    n-butanol 529.29
    acetonitrile 1721.36
    DMF 3683.72
    toluene 801.61
    isobutanol 465.12
    1,4-dioxane 2039.56
    methyl acetate 1430.21
    THF 3899.43
    2-butanone 2277.02
    n-pentanol 427.61
    sec-butanol 465.37
    n-hexane 136.18
    ethylene glycol 432.05
    NMP 4405.93
    cyclohexane 389.41
    DMSO 9120.65
    n-butyl acetate 1274.56
    n-octanol 265.59
    chloroform 3305.0
    n-propyl acetate 1019.64
    acetic acid 2136.36
    dichloromethane 3043.45
    cyclohexanone 4232.82
    propylene glycol 451.73
    isopropyl acetate 657.93
    DMAc 1925.47
    2-ethoxyethanol 725.48
    isopentanol 388.32
    n-heptane 119.85
    ethyl formate 1063.86
    1,2-dichloroethane 2320.31
    n-hexanol 512.55
    2-methoxyethanol 1281.18
    isobutyl acetate 516.73
    tetrachloromethane 746.09
    n-pentyl acetate 684.94
    transcutol 3301.16
    n-heptanol 225.67
    ethylbenzene 326.49
    MIBK 640.65
    2-propoxyethanol 914.97
    tert-butanol 683.33
    MTBE 568.27
    2-butoxyethanol 491.02
    propionic acid 1345.68
    o-xylene 423.22
    formic acid 885.66
    diethyl ether 737.9
    m-xylene 439.32
    p-xylene 481.33
    chlorobenzene 1735.57
    dimethyl carbonate 554.8
    n-octane 39.19
    formamide 1471.58
    cyclopentanone 5766.92
    2-pentanone 1493.25
    anisole 795.33
    cyclopentyl methyl ether 1616.16
    gamma-butyrolactone 5263.86
    1-methoxy-2-propanol 824.85
    pyridine 3036.22
    3-pentanone 1183.4
    furfural 4026.85
    n-dodecane 24.05
    diethylene glycol 752.65
    diisopropyl ether 225.6
    tert-amyl alcohol 465.88
    acetylacetone 2239.47
    n-hexadecane 29.64
    acetophenone 972.61
    methyl propionate 1055.32
    isopentyl acetate 914.21
    trichloroethylene 5163.92
    n-nonanol 210.34
    cyclohexanol 852.37
    benzyl alcohol 635.2
    2-ethylhexanol 354.27
    isooctanol 177.86
    dipropyl ether 594.5
    1,2-dichlorobenzene 1448.67
    ethyl lactate 389.35
    propylene carbonate 1946.77
    n-methylformamide 2142.24
    2-pentanol 329.53
    n-pentane 91.94
    1-propoxy-2-propanol 747.97
    1-methoxy-2-propyl acetate 978.94
    2-(2-methoxypropoxy) propanol 512.13
    mesitylene 274.28
    ε-caprolactone 2388.67
    p-cymene 245.56
    epichlorohydrin 3273.0
    1,1,1-trichloroethane 2269.15
    2-aminoethanol 561.57
    morpholine-4-carbaldehyde 2861.97
    sulfolane 6640.67
    2,2,4-trimethylpentane 40.13
    2-methyltetrahydrofuran 2420.43
    n-hexyl acetate 827.91
    isooctane 33.1
    2-(2-butoxyethoxy)ethanol 766.68
    sec-butyl acetate 477.09
    tert-butyl acetate 745.54
    decalin 104.43
    glycerin 647.56
    diglyme 1725.48
    acrylic acid 1565.09
    isopropyl myristate 255.59
    n-butyric acid 1262.4
    acetyl acetate 1035.03
    di(2-ethylhexyl) phthalate 272.54
    ethyl propionate 681.95
    nitromethane 5107.19
    1,2-diethoxyethane 1018.43
    benzonitrile 1450.19
    trioctyl phosphate 199.15
    1-bromopropane 908.51
    gamma-valerolactone 4719.01
    n-decanol 149.48
    triethyl phosphate 301.34
    4-methyl-2-pentanol 167.4
    propionitrile 1045.79
    vinylene carbonate 1870.72
    1,1,2-trichlorotrifluoroethane 2555.27
    DMS 859.27
    cumene 183.98
    2-octanol 174.4
    2-hexanone 1158.65
    octyl acetate 331.39
    limonene 417.9
    1,2-dimethoxyethane 1468.25
    ethyl orthosilicate 285.38
    tributyl phosphate 296.1
    diacetone alcohol 789.27
    N,N-dimethylaniline 430.53
    acrylonitrile 1738.11
    aniline 1062.1
    1,3-propanediol 635.32
    bromobenzene 1841.24
    dibromomethane 1973.33
    1,1,2,2-tetrachloroethane 3577.81
    2-methyl-cyclohexyl acetate 547.03
    tetrabutyl urea 407.87
    diisobutyl methanol 210.66
    2-phenylethanol 592.74
    styrene 550.63
    dioctyl adipate 463.42
    dimethyl sulfate 1329.09
    ethyl butyrate 791.72
    methyl lactate 555.75
    butyl lactate 563.45
    diethyl carbonate 468.23
    propanediol butyl ether 632.7
    triethyl orthoformate 490.56
    p-tert-butyltoluene 220.97
    methyl 4-tert-butylbenzoate 561.52
    morpholine 2218.55
    tert-butylamine 389.49
    n-dodecanol 113.85
    dimethoxymethane 1169.94
    ethylene carbonate 1469.05
    cyrene 615.59
    2-ethoxyethyl acetate 993.72
    2-ethylhexyl acetate 750.84
    1,2,4-trichlorobenzene 1622.73
    4-methylpyridine 2351.31
    dibutyl ether 490.17
    2,6-dimethyl-4-heptanol 210.66
    DEF 1332.29
    dimethyl isosorbide 1039.08
    tetrachloroethylene 2556.29
    eugenol 581.59
    triacetin 934.33
    span 80 559.38
    1,4-butanediol 307.55
    1,1-dichloroethane 1927.39
    2-methyl-1-pentanol 319.5
    methyl formate 1619.26
    2-methyl-1-butanol 370.42
    n-decane 45.72
    butyronitrile 912.99
    3,7-dimethyl-1-octanol 266.81
    1-chlorooctane 246.14
    1-chlorotetradecane 82.49
    n-nonane 52.19
    undecane 31.76
    tert-butylcyclohexane 77.57
    cyclooctane 103.17
    cyclopentanol 1152.87
    tetrahydropyran 2392.25
    tert-amyl methyl ether 380.46
    2,5,8-trioxanonane 1020.68
    1-hexene 367.67
    2-isopropoxyethanol 478.95
    2,2,2-trifluoroethanol 774.48
    methyl butyrate 1056.38

    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
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 3.4%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 11.25%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 5.0%