1-Isothiocyanato-8-(methylthio)octane

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  • Identifiers

    CAS number
    4430-41-5

    Molecular formula
    C10H19NS2

    SMILES
    CSCCCCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Fatty 56.98%
    Pungent 55.37%
    Sweet 48.21%
    Radish 45.83%
    Cabbage 40.41%
    Meaty 38.18%
    Vegetable 35.43%
    Green 34.07%
    Metallic 32.41%
    Sulfurous 31.02%

     

    Flavor
    Radish 29.14%
    Green 24.79%
    Sulfurous 21.02%
    Violet-leaf 20.46%
    Greasy 20.39%
    Skunky 20.09%
    Metallic 20.08%
    Cabbage 19.6%
    Turnup 19.58%
    Glue 19.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.33 (weak base)

    Molecular weight
    217.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    339°C

    Flash point

    • 138.92 ˚C est.

  • Synonyms

    • 4430-41-5
    • 1-Isothiocyanato-8-(methylthio)octane
    • 1-isothiocyanato-8-methylsulfanyloctane
    • 1-isothiocyanato-8-(methylsulfanyl)octane
    • 1-Isothiocyanato-8-(methylsulfenyl)-octane
    • Jirsutin
    • 8-methylthiooctyl isothiocyanate
    • (8-Isothiocyanatooctyl)(methyl)sulfane
    • Octane, 1-isothiocyanato-8-(methylthio)-
    • Isothiocyanic acid, 8-(methylthio)octyl ester
    • 8-(Methylthio)octyl isothiocyanate
    • 1-isothiocyanato-8-methylsulfanyl-octane
    • orb320571
    • SCHEMBL3115548
    • YBD9CH2886
    • 8-(methylthio)octylisothiocyanate
    • C10H19NS2
    • BFBMDZOSZQDEKW-UHFFFAOYSA-N
    • CHEBI:136947
    • DTXSID701285878
    • 8-(methylsulfanyl)octylisothiocyanate
    • MFCD03093718
    • 4430-41-5

  • Applications

    1-Isothiocyanato-8-(methylthio)octane (CAS 4430-41-5) is used as a specialty organic synthesis intermediate, enabling the introduction of thiourea functionality through reaction of the isothiocyanate group with amines; in polymers and plastics it serves as a reactive linker or crosslinking component to enhance network formation, hardness, and chemical resistance; in coatings and inks it can act as a surface modifier or crosslinking additive to improve adhesion and durability; in adhesives it functions as a curing or coupling reagent for amine-containing systems; in materials science and electronics contexts it is used to prepare thiourea-based linkers for functional materials and surface grafting. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 512.49
    methanol 316.33
    isopropanol 445.74
    water 0.01
    ethyl acetate 1527.1
    n-propanol 488.1
    acetone 3734.11
    n-butanol 504.87
    acetonitrile 718.9
    DMF 1793.94
    toluene 1309.54
    isobutanol 376.85
    1,4-dioxane 2606.2
    methyl acetate 1147.64
    THF 5146.45
    2-butanone 2093.73
    n-pentanol 396.43
    sec-butanol 409.48
    n-hexane 138.87
    ethylene glycol 39.97
    NMP 1781.89
    cyclohexane 791.92
    DMSO 5193.64
    n-butyl acetate 1519.46
    n-octanol 210.02
    chloroform 4340.58
    n-propyl acetate 1139.7
    acetic acid 645.59
    dichloromethane 4443.05
    cyclohexanone 4427.57
    propylene glycol 107.91
    isopropyl acetate 928.34
    DMAc 1269.66
    2-ethoxyethanol 649.69
    isopentanol 475.1
    n-heptane 207.86
    ethyl formate 700.49
    1,2-dichloroethane 3599.97
    n-hexanol 491.61
    2-methoxyethanol 915.32
    isobutyl acetate 638.96
    tetrachloromethane 718.76
    n-pentyl acetate 804.36
    transcutol 3282.04
    n-heptanol 207.75
    ethylbenzene 407.07
    MIBK 892.59
    2-propoxyethanol 814.58
    tert-butanol 682.58
    MTBE 965.73
    2-butoxyethanol 454.97
    propionic acid 465.29
    o-xylene 583.6
    formic acid 70.3
    diethyl ether 1409.09
    m-xylene 615.6
    p-xylene 563.35
    chlorobenzene 1596.28
    dimethyl carbonate 309.79
    n-octane 54.97
    formamide 171.76
    cyclopentanone 4393.5
    2-pentanone 1940.44
    anisole 772.82
    cyclopentyl methyl ether 2123.48
    gamma-butyrolactone 2829.93
    1-methoxy-2-propanol 751.69
    pyridine 2992.66
    3-pentanone 1373.54
    furfural 2203.11
    n-dodecane 27.54
    diethylene glycol 404.74
    diisopropyl ether 377.3
    tert-amyl alcohol 490.0
    acetylacetone 2154.04
    n-hexadecane 35.07
    acetophenone 800.62
    methyl propionate 946.17
    isopentyl acetate 1113.46
    trichloroethylene 5804.76
    n-nonanol 197.03
    cyclohexanol 944.4
    benzyl alcohol 517.43
    2-ethylhexanol 405.09
    isooctanol 185.92
    dipropyl ether 1062.73
    1,2-dichlorobenzene 1214.81
    ethyl lactate 248.41
    propylene carbonate 1264.57
    n-methylformamide 543.11
    2-pentanol 375.6
    n-pentane 121.94
    1-propoxy-2-propanol 773.49
    1-methoxy-2-propyl acetate 1097.19
    2-(2-methoxypropoxy) propanol 416.15
    mesitylene 377.54
    ε-caprolactone 2200.75
    p-cymene 307.16
    epichlorohydrin 3522.82
    1,1,1-trichloroethane 3307.16
    2-aminoethanol 131.17
    morpholine-4-carbaldehyde 1829.07
    sulfolane 3995.04
    2,2,4-trimethylpentane 54.52
    2-methyltetrahydrofuran 3008.72
    n-hexyl acetate 778.09
    isooctane 45.72
    2-(2-butoxyethoxy)ethanol 670.25
    sec-butyl acetate 654.99
    tert-butyl acetate 1063.32
    decalin 143.46
    glycerin 144.56
    diglyme 1790.8
    acrylic acid 351.63
    isopropyl myristate 270.73
    n-butyric acid 977.54
    acetyl acetate 900.39
    di(2-ethylhexyl) phthalate 207.24
    ethyl propionate 743.65
    nitromethane 1650.58
    1,2-diethoxyethane 1706.28
    benzonitrile 962.38
    trioctyl phosphate 160.75
    1-bromopropane 1844.22
    gamma-valerolactone 3899.03
    n-decanol 137.52
    triethyl phosphate 318.51
    4-methyl-2-pentanol 224.53
    propionitrile 650.6
    vinylene carbonate 1065.84
    1,1,2-trichlorotrifluoroethane 1705.73
    DMS 546.18
    cumene 225.09
    2-octanol 157.98
    2-hexanone 1230.86
    octyl acetate 313.78
    limonene 586.09
    1,2-dimethoxyethane 1786.72
    ethyl orthosilicate 331.8
    tributyl phosphate 237.97
    diacetone alcohol 868.8
    N,N-dimethylaniline 433.01
    acrylonitrile 758.47
    aniline 940.68
    1,3-propanediol 279.65
    bromobenzene 2100.84
    dibromomethane 3096.93
    1,1,2,2-tetrachloroethane 4400.68
    2-methyl-cyclohexyl acetate 617.56
    tetrabutyl urea 330.03
    diisobutyl methanol 279.34
    2-phenylethanol 511.31
    styrene 672.94
    dioctyl adipate 432.06
    dimethyl sulfate 607.43
    ethyl butyrate 995.64
    methyl lactate 273.51
    butyl lactate 427.65
    diethyl carbonate 494.03
    propanediol butyl ether 382.34
    triethyl orthoformate 638.95
    p-tert-butyltoluene 278.16
    methyl 4-tert-butylbenzoate 478.33
    morpholine 2910.84
    tert-butylamine 423.61
    n-dodecanol 106.5
    dimethoxymethane 1290.49
    ethylene carbonate 975.71
    cyrene 465.48
    2-ethoxyethyl acetate 1049.31
    2-ethylhexyl acetate 910.65
    1,2,4-trichlorobenzene 1417.33
    4-methylpyridine 2358.76
    dibutyl ether 780.03
    2,6-dimethyl-4-heptanol 279.34
    DEF 1510.16
    dimethyl isosorbide 988.84
    tetrachloroethylene 2698.15
    eugenol 402.89
    triacetin 714.34
    span 80 444.78
    1,4-butanediol 119.9
    1,1-dichloroethane 2993.97
    2-methyl-1-pentanol 341.66
    methyl formate 492.67
    2-methyl-1-butanol 389.93
    n-decane 60.48
    butyronitrile 904.31
    3,7-dimethyl-1-octanol 264.17
    1-chlorooctane 310.16
    1-chlorotetradecane 96.11
    n-nonane 66.53
    undecane 37.98
    tert-butylcyclohexane 92.61
    cyclooctane 187.32
    cyclopentanol 907.38
    tetrahydropyran 4106.34
    tert-amyl methyl ether 645.33
    2,5,8-trioxanonane 960.74
    1-hexene 526.74
    2-isopropoxyethanol 474.7
    2,2,2-trifluoroethanol 176.32
    methyl butyrate 1104.36

    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