6-(Methylthio)hexyl isothiocyanate

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  • Identifiers

    CAS number
    4430-39-1

    Molecular formula
    C8H15NS2

    SMILES
    CSCCCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 66.7%
    Radish 57.55%
    Fatty 50.04%
    Sweet 48.72%
    Cabbage 47.02%
    Vegetable 41.89%
    Sulfurous 37.43%
    Metallic 34.52%
    Green 34.26%
    Meaty 33.73%

     

    Flavor
    Radish 34.84%
    Green 28.37%
    Sulfurous 27.94%
    Cabbage 25.63%
    Onion 23.31%
    Metallic 22.88%
    Garlic 21.93%
    Greasy 20.54%
    Horseradish 20.36%
    Violet-leaf 20.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.25 (weak base)

    Molecular weight
    189.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    309°C

    Flash point

    • 122.46 ˚C est.

    Solubility expt.

    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • 4430-39-1
    • 1-Isothiocyanato-6-(methylthio)hexane
    • 6-methylthiohexyl isothiocyanate
    • 1-isothiocyanato-6-(methylsulfanyl)hexane
    • 6-(Methylthio)hexyl isothiocyanate
    • Lesquerellin
    • (6-isothiocyanatohexyl)(methyl)sulfane
    • 1-isothiocyanato-6-methylsulfanylhexane
    • 6-isothiocyanatohexyl methyl sulfide
    • Hexane, 1-isothiocyanato-6-(methylthio)-
    • UNII-63844HOL2H
    • CCRIS 8466
    • CHEMBL574688
    • FEMA NO. 4415
    • CHEBI:136921
    • DTXSID40196118
    • 63844HOL2H
    • 1-ISOTHIOCYANATO-6-(METHYLSULFENYL)-HEXANE
    • 1-Isothiocyanato-6-(methylthio)-Hexane
    • Isothiocyanic acid, 6-(methylthio)hexyl ester
    • 6-(METHYLTHIO)HEXYL ISOTHIOCYANATE [FHFI]
    • C8H15NS2
    • 6-methyl thiohexyl isothiocyanate
    • SCHEMBL2679812
    • DTXCID50118609
    • 6-Methylthiohexyl isothiocyanic acid
    • METHYLTHIOHEXYL ISOTHIOCYANATE
    • 6-Isothiocyanatohexyl methyl sulphide
    • BDBM50104727
    • AKOS006279131
    • 6-(Methylthio)hexyl isothiocyanic acid
    • HY-W714137
    • (6-Isothiocyanatohexyl)(methyl)sulphane
    • 1-Isothiocyanato-6-(methylsulphanyl)hexane
    • CS-0820391
    • NS00126927
    • 6-Methylthiohexyl isothiocyanate; Lesquerellin
    • EN300-131481
    • Q27263576
    • Z1198161073
    • 861-180-1

  • Applications

    6-(Methylthio)hexyl isothiocyanate (CAS 4430-39-1) is primarily used as an organic synthesis intermediate, enabling the preparation of thiourea derivatives and other functionalized molecules from amines, thereby supporting downstream developments in pharmaceutical research, agrochemicals, and specialty materials. In fragrance and personal care, isothiocyanate-containing compounds are recognized as odor-active components, and 6-(Methylthio)hexyl isothiocyanate may be considered as a fragrance ingredient or odor-modifying additive in limited formulations. In coatings and inks, the isothiocyanate group can react with amines to form thiourea linkages, enabling covalent attachment or crosslinking to enhance surface durability and adhesion. In polymers and plastics, it can be employed as a functional monomer or chain-end modifier to introduce isothiocyanate functionality into polymer architectures, enabling post-polymerization conjugation with amine-containing species for labeling or functionalization. In agrochemical research, it is explored as a building block for libraries of isothiocyanate-containing compounds with potential bioactivity, subject to safety and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 637.82
    methanol 455.27
    isopropanol 462.12
    water 0.02
    ethyl acetate 1186.11
    n-propanol 499.63
    acetone 3535.75
    n-butanol 478.28
    acetonitrile 816.78
    DMF 1813.44
    toluene 1082.75
    isobutanol 352.65
    1,4-dioxane 2358.96
    methyl acetate 976.81
    THF 3826.46
    2-butanone 1780.19
    n-pentanol 389.55
    sec-butanol 375.93
    n-hexane 104.98
    ethylene glycol 67.03
    NMP 1389.74
    cyclohexane 576.8
    DMSO 4855.12
    n-butyl acetate 1232.82
    n-octanol 193.97
    chloroform 3626.0
    n-propyl acetate 888.05
    acetic acid 802.65
    dichloromethane 3658.49
    cyclohexanone 3435.54
    propylene glycol 134.84
    isopropyl acetate 695.18
    DMAc 1071.71
    2-ethoxyethanol 633.95
    isopentanol 416.28
    n-heptane 156.53
    ethyl formate 651.05
    1,2-dichloroethane 2840.9
    n-hexanol 475.64
    2-methoxyethanol 951.81
    isobutyl acetate 507.52
    tetrachloromethane 582.06
    n-pentyl acetate 586.18
    transcutol 2962.95
    n-heptanol 184.44
    ethylbenzene 326.53
    MIBK 675.6
    2-propoxyethanol 761.37
    tert-butanol 627.47
    MTBE 735.27
    2-butoxyethanol 397.0
    propionic acid 462.77
    o-xylene 468.75
    formic acid 111.69
    diethyl ether 1129.77
    m-xylene 502.82
    p-xylene 465.76
    chlorobenzene 1341.6
    dimethyl carbonate 267.08
    n-octane 42.68
    formamide 231.35
    cyclopentanone 3276.41
    2-pentanone 1545.13
    anisole 622.9
    cyclopentyl methyl ether 1503.49
    gamma-butyrolactone 2181.9
    1-methoxy-2-propanol 686.8
    pyridine 2728.28
    3-pentanone 1035.0
    furfural 1907.35
    n-dodecane 25.53
    diethylene glycol 460.85
    diisopropyl ether 271.2
    tert-amyl alcohol 403.44
    acetylacetone 1759.5
    n-hexadecane 31.78
    acetophenone 651.8
    methyl propionate 726.55
    isopentyl acetate 892.78
    trichloroethylene 4954.83
    n-nonanol 173.71
    cyclohexanol 791.94
    benzyl alcohol 478.6
    2-ethylhexanol 349.16
    isooctanol 153.99
    dipropyl ether 777.75
    1,2-dichlorobenzene 986.87
    ethyl lactate 215.22
    propylene carbonate 990.6
    n-methylformamide 588.07
    2-pentanol 319.59
    n-pentane 102.44
    1-propoxy-2-propanol 668.36
    1-methoxy-2-propyl acetate 885.23
    2-(2-methoxypropoxy) propanol 376.75
    mesitylene 304.59
    ε-caprolactone 1665.78
    p-cymene 244.86
    epichlorohydrin 2665.03
    1,1,1-trichloroethane 2529.02
    2-aminoethanol 171.71
    morpholine-4-carbaldehyde 1583.41
    sulfolane 2992.96
    2,2,4-trimethylpentane 41.4
    2-methyltetrahydrofuran 2215.51
    n-hexyl acetate 596.13
    isooctane 37.0
    2-(2-butoxyethoxy)ethanol 617.4
    sec-butyl acetate 479.03
    tert-butyl acetate 793.3
    decalin 104.48
    glycerin 186.5
    diglyme 1553.6
    acrylic acid 381.38
    isopropyl myristate 222.27
    n-butyric acid 881.05
    acetyl acetate 767.23
    di(2-ethylhexyl) phthalate 185.97
    ethyl propionate 537.71
    nitromethane 1703.38
    1,2-diethoxyethane 1348.78
    benzonitrile 900.08
    trioctyl phosphate 139.45
    1-bromopropane 1419.27
    gamma-valerolactone 3116.46
    n-decanol 123.83
    triethyl phosphate 246.94
    4-methyl-2-pentanol 187.04
    propionitrile 622.94
    vinylene carbonate 917.58
    1,1,2-trichlorotrifluoroethane 1461.78
    DMS 468.79
    cumene 180.29
    2-octanol 134.91
    2-hexanone 991.93
    octyl acetate 257.72
    limonene 450.4
    1,2-dimethoxyethane 1535.15
    ethyl orthosilicate 250.08
    tributyl phosphate 199.58
    diacetone alcohol 680.47
    N,N-dimethylaniline 354.63
    acrylonitrile 784.93
    aniline 840.37
    1,3-propanediol 326.53
    bromobenzene 1726.46
    dibromomethane 2527.75
    1,1,2,2-tetrachloroethane 3502.11
    2-methyl-cyclohexyl acetate 475.03
    tetrabutyl urea 281.19
    diisobutyl methanol 237.57
    2-phenylethanol 477.34
    styrene 555.3
    dioctyl adipate 353.14
    dimethyl sulfate 508.74
    ethyl butyrate 740.51
    methyl lactate 254.42
    butyl lactate 346.56
    diethyl carbonate 381.61
    propanediol butyl ether 366.0
    triethyl orthoformate 479.0
    p-tert-butyltoluene 227.61
    methyl 4-tert-butylbenzoate 374.02
    morpholine 2371.54
    tert-butylamine 374.6
    n-dodecanol 99.03
    dimethoxymethane 1125.35
    ethylene carbonate 806.79
    cyrene 415.83
    2-ethoxyethyl acetate 820.56
    2-ethylhexyl acetate 707.28
    1,2,4-trichlorobenzene 1148.09
    4-methylpyridine 2055.08
    dibutyl ether 577.16
    2,6-dimethyl-4-heptanol 237.57
    DEF 1146.86
    dimethyl isosorbide 817.22
    tetrachloroethylene 2209.85
    eugenol 358.88
    triacetin 572.82
    span 80 406.65
    1,4-butanediol 143.63
    1,1-dichloroethane 2403.02
    2-methyl-1-pentanol 308.76
    methyl formate 518.12
    2-methyl-1-butanol 330.98
    n-decane 50.59
    butyronitrile 840.68
    3,7-dimethyl-1-octanol 227.59
    1-chlorooctane 245.91
    1-chlorotetradecane 85.9
    n-nonane 54.85
    undecane 33.45
    tert-butylcyclohexane 70.69
    cyclooctane 133.62
    cyclopentanol 757.06
    tetrahydropyran 3248.41
    tert-amyl methyl ether 465.66
    2,5,8-trioxanonane 883.96
    1-hexene 408.91
    2-isopropoxyethanol 440.59
    2,2,2-trifluoroethanol 197.5
    methyl butyrate 808.97

    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