1-Isothiocyanato-7-(methylthio)heptane

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  • Identifiers

    CAS number
    4430-38-0

    Molecular formula
    C9H17NS2

    SMILES
    CSCCCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Pungent 61.26%
    Fatty 54.28%
    Radish 51.8%
    Sweet 49.01%
    Cabbage 43.64%
    Vegetable 38.76%
    Meaty 35.91%
    Green 35.13%
    Sulfurous 33.64%
    Metallic 33.6%

     

    Flavor
    Radish 31.9%
    Green 27.05%
    Sulfurous 23.92%
    Cabbage 22.21%
    Metallic 21.53%
    Greasy 20.46%
    Violet-leaf 20.39%
    Skunky 19.96%
    Turnup 19.62%
    Matches 19.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.3 (weak base)

    Molecular weight
    203.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 131.33 ˚C est.

  • Synonyms

    • 1-Isothiocyanato-7-(methylthio)heptane
    • 4430-38-0
    • 1-isothiocyanato-7-(methylsulfanyl)heptane
    • 1-isothiocyanato-7-methylsulfanylheptane
    • DTXSID101282521
    • RefChem:1055680
    • DTXCID101712948
    • Heptane, 1-isothiocyanato-7-(methylthio)-
    • 7-methylthioheptyl isothiocyanate
    • CHEMBL3593948
    • (7-Isothiocyanatoheptyl)(methyl)sulfane
    • 1-isothiocyanato-7-methylsulfanyl-heptane
    • orb320569
    • C9H17NS2
    • SCHEMBL5352877
    • CHEBI:180375
    • LDIRGNDMTOGVRB-UHFFFAOYSA-N
    • 7-(Methylthio)heptyl isothiocyanate
    • 7-Methylsulfenylheptyl isothiocyanate
    • BDBM50104728
    • 1-isothiocyanato-7-methylsulanylheptane
    • 1-Isothiocyanato-7-(methylsulfenyl)-heptane
    • Isothiocyanic acid, 7-(methylthio)heptyl ester
    • 4430-38-0

  • Applications

    1-Isothiocyanato-7-(methylthio)heptane (CAS 4430-38-0) is primarily used as a reactive isothiocyanate building block for covalent attachment to amine-containing substrates, enabling thiourea linkages in polymer synthesis and surface functionalization. In industrial manufacturing and coatings, it is employed as a crosslinking agent to introduce reactive sites in resins, adhesives, and specialty coatings. In surface chemistry and electronics, it can be used to functionalize substrates and to immobilize amine-bearing molecules for sensors or biosurfaces. In polymer and plastics processing, it serves as a linker or terminal unit to form thiourea-containing polymers and modifiers, imparting covalent bonding capability. In research and development, it is evaluated as a versatile reagent for bioconjugation and materials science applications, subject to formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 541.12
    methanol 360.75
    isopropanol 431.34
    water 0.01
    ethyl acetate 1433.76
    n-propanol 479.92
    acetone 3745.46
    n-butanol 478.49
    acetonitrile 766.76
    DMF 1788.35
    toluene 1268.27
    isobutanol 353.6
    1,4-dioxane 2519.12
    methyl acetate 1106.97
    THF 4663.47
    2-butanone 2011.29
    n-pentanol 389.63
    sec-butanol 391.1
    n-hexane 118.67
    ethylene glycol 49.51
    NMP 1670.18
    cyclohexane 649.33
    DMSO 5205.17
    n-butyl acetate 1404.99
    n-octanol 193.19
    chloroform 4022.92
    n-propyl acetate 1037.04
    acetic acid 699.36
    dichloromethane 4214.75
    cyclohexanone 4072.19
    propylene glycol 119.58
    isopropyl acetate 844.4
    DMAc 1201.03
    2-ethoxyethanol 650.0
    isopentanol 436.94
    n-heptane 167.83
    ethyl formate 675.38
    1,2-dichloroethane 3356.77
    n-hexanol 472.01
    2-methoxyethanol 937.07
    isobutyl acetate 585.54
    tetrachloromethane 652.22
    n-pentyl acetate 694.87
    transcutol 3340.51
    n-heptanol 187.75
    ethylbenzene 379.68
    MIBK 813.31
    2-propoxyethanol 795.79
    tert-butanol 638.23
    MTBE 881.32
    2-butoxyethanol 422.68
    propionic acid 459.11
    o-xylene 543.8
    formic acid 84.43
    diethyl ether 1326.96
    m-xylene 578.47
    p-xylene 521.95
    chlorobenzene 1540.29
    dimethyl carbonate 307.27
    n-octane 44.31
    formamide 197.15
    cyclopentanone 4100.21
    2-pentanone 1838.22
    anisole 723.9
    cyclopentyl methyl ether 1890.44
    gamma-butyrolactone 2639.81
    1-methoxy-2-propanol 723.0
    pyridine 2969.58
    3-pentanone 1275.86
    furfural 2163.81
    n-dodecane 24.11
    diethylene glycol 436.27
    diisopropyl ether 334.46
    tert-amyl alcohol 442.6
    acetylacetone 2074.36
    n-hexadecane 30.47
    acetophenone 741.9
    methyl propionate 868.62
    isopentyl acetate 1028.75
    trichloroethylene 5576.1
    n-nonanol 176.95
    cyclohexanol 856.04
    benzyl alcohol 505.1
    2-ethylhexanol 370.48
    isooctanol 162.82
    dipropyl ether 907.96
    1,2-dichlorobenzene 1152.7
    ethyl lactate 234.06
    propylene carbonate 1171.76
    n-methylformamide 556.98
    2-pentanol 342.97
    n-pentane 107.78
    1-propoxy-2-propanol 727.48
    1-methoxy-2-propyl acetate 1028.7
    2-(2-methoxypropoxy) propanol 409.11
    mesitylene 350.17
    ε-caprolactone 2000.23
    p-cymene 272.87
    epichlorohydrin 3232.9
    1,1,1-trichloroethane 3028.05
    2-aminoethanol 146.04
    morpholine-4-carbaldehyde 1766.51
    sulfolane 3723.43
    2,2,4-trimethylpentane 47.85
    2-methyltetrahydrofuran 2731.18
    n-hexyl acetate 692.88
    isooctane 40.95
    2-(2-butoxyethoxy)ethanol 656.28
    sec-butyl acetate 583.99
    tert-butyl acetate 970.67
    decalin 121.58
    glycerin 161.93
    diglyme 1697.08
    acrylic acid 364.34
    isopropyl myristate 245.28
    n-butyric acid 908.95
    acetyl acetate 876.86
    di(2-ethylhexyl) phthalate 194.59
    ethyl propionate 664.61
    nitromethane 1711.45
    1,2-diethoxyethane 1589.04
    benzonitrile 955.23
    trioctyl phosphate 147.44
    1-bromopropane 1664.12
    gamma-valerolactone 3696.27
    n-decanol 125.28
    triethyl phosphate 288.53
    4-methyl-2-pentanol 204.93
    propionitrile 640.97
    vinylene carbonate 1005.8
    1,1,2-trichlorotrifluoroethane 1656.07
    DMS 526.93
    cumene 205.84
    2-octanol 141.02
    2-hexanone 1144.67
    octyl acetate 284.07
    limonene 514.93
    1,2-dimethoxyethane 1665.8
    ethyl orthosilicate 298.24
    tributyl phosphate 220.49
    diacetone alcohol 795.16
    N,N-dimethylaniline 405.79
    acrylonitrile 780.75
    aniline 929.0
    1,3-propanediol 291.62
    bromobenzene 2036.4
    dibromomethane 2870.33
    1,1,2,2-tetrachloroethane 4076.57
    2-methyl-cyclohexyl acetate 552.32
    tetrabutyl urea 306.82
    diisobutyl methanol 249.03
    2-phenylethanol 501.51
    styrene 643.9
    dioctyl adipate 396.41
    dimethyl sulfate 597.16
    ethyl butyrate 879.53
    methyl lactate 270.07
    butyl lactate 387.7
    diethyl carbonate 447.2
    propanediol butyl ether 373.78
    triethyl orthoformate 565.07
    p-tert-butyltoluene 250.81
    methyl 4-tert-butylbenzoate 426.71
    morpholine 2737.76
    tert-butylamine 390.94
    n-dodecanol 97.93
    dimethoxymethane 1241.3
    ethylene carbonate 899.48
    cyrene 449.74
    2-ethoxyethyl acetate 976.82
    2-ethylhexyl acetate 824.88
    1,2,4-trichlorobenzene 1359.25
    4-methylpyridine 2313.79
    dibutyl ether 675.05
    2,6-dimethyl-4-heptanol 249.03
    DEF 1379.05
    dimethyl isosorbide 925.34
    tetrachloroethylene 2551.83
    eugenol 384.58
    triacetin 659.04
    span 80 427.38
    1,4-butanediol 127.04
    1,1-dichloroethane 2773.86
    2-methyl-1-pentanol 328.48
    methyl formate 507.41
    2-methyl-1-butanol 362.74
    n-decane 50.05
    butyronitrile 867.26
    3,7-dimethyl-1-octanol 239.77
    1-chlorooctane 269.09
    1-chlorotetradecane 86.74
    n-nonane 54.48
    undecane 32.42
    tert-butylcyclohexane 79.51
    cyclooctane 153.44
    cyclopentanol 817.73
    tetrahydropyran 3687.34
    tert-amyl methyl ether 579.19
    2,5,8-trioxanonane 936.33
    1-hexene 468.76
    2-isopropoxyethanol 460.3
    2,2,2-trifluoroethanol 184.86
    methyl butyrate 974.06

    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