7-Methylsulfinylheptyl isothiocyanate

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  • Identifiers

    CAS number
    129244-98-0

    Molecular formula
    C9H17NOS2

    SMILES
    CS(=O)CCCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Pungent 54.41%
    Fatty 48.78%
    Radish 45.46%
    Sweet 40.67%
    Green 40.13%
    Cabbage 34.9%
    Meaty 32.38%
    Metallic 32.12%
    Citrus 31.15%
    Vegetable 29.74%

     

    Flavor
    Green 32.12%
    Radish 24.19%
    Earthy 22.76%
    Oily 20.53%
    Matches 19.62%
    Acrid 19.41%
    Dewy 19.21%
    Cabbage 19.19%
    Taco 19.14%
    Greasy 19.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.33 (weak base)

    Molecular weight
    219.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    388°C

    Flash point

    • 177.21 ˚C est.

  • Synonyms

    • 129244-98-0
    • 7-methylsulfinylheptyl isothiocyanate
    • RefChem:106393
    • 7-MITC
    • Heptane, 1-isothiocyanato-7-(methylsulfinyl)-
    • 1-Isothiocyanato-7-(methylsulfinyl)heptane
    • 1-isothiocyanato-7-methylsulfinylheptane
    • 1-ISOTHIOCYANATO-7-METHANESULFINYLHEPTANE
    • orb2646276
    • SCHEMBL1607124
    • DTXSID60431578
    • CHEBI:138800
    • OGYHCBGORZWBPH-UHFFFAOYSA-N
    • 7-methylsulphinylheptyl isothiocyanate
    • HY-W721119
    • 1-Isothiocyanato-7-(methanesulfinyl)heptane
    • CS-0825933
    • 129244-98-0

  • Applications

    7-Methylsulfinylheptyl isothiocyanate (CAS 129244-98-0) is primarily explored as an odorant/fragrance component suitable for perfumery and personal care formulations, contributing distinctive scent notes. It may also be evaluated for flavor-related applications in food processing. In household products, it can function as an odorant additive in cleaners and air fresheners. In industrial manufacturing, it is used as a chemical intermediate or building block for the synthesis of other isothiocyanate derivatives. The compound shows potential bioactivity as a pest-control or antimicrobial agent, and may be evaluated for agricultural applications in compliance with local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 103.65
    methanol 167.97
    isopropanol 61.69
    water 0.14
    ethyl acetate 112.09
    n-propanol 78.94
    acetone 318.84
    n-butanol 66.62
    acetonitrile 125.11
    DMF 423.11
    toluene 109.28
    isobutanol 56.14
    1,4-dioxane 260.43
    methyl acetate 122.19
    THF 481.15
    2-butanone 189.16
    n-pentanol 63.01
    sec-butanol 55.11
    n-hexane 7.3
    ethylene glycol 38.03
    NMP 418.03
    cyclohexane 33.73
    DMSO 1201.12
    n-butyl acetate 121.25
    n-octanol 32.63
    chloroform 584.73
    n-propyl acetate 103.76
    acetic acid 204.77
    dichloromethane 562.28
    cyclohexanone 442.26
    propylene glycol 55.3
    isopropyl acetate 73.15
    DMAc 320.28
    2-ethoxyethanol 146.44
    isopentanol 61.92
    n-heptane 8.16
    ethyl formate 99.95
    1,2-dichloroethane 397.82
    n-hexanol 65.61
    2-methoxyethanol 227.1
    isobutyl acetate 68.33
    tetrachloromethane 82.02
    n-pentyl acetate 76.61
    transcutol 800.27
    n-heptanol 30.44
    ethylbenzene 46.53
    MIBK 86.09
    2-propoxyethanol 142.86
    tert-butanol 85.13
    MTBE 63.53
    2-butoxyethanol 86.44
    propionic acid 107.23
    o-xylene 71.75
    formic acid 84.21
    diethyl ether 78.91
    m-xylene 67.69
    p-xylene 64.16
    chlorobenzene 187.95
    dimethyl carbonate 50.16
    n-octane 3.03
    formamide 133.89
    cyclopentanone 515.45
    2-pentanone 146.64
    anisole 114.56
    cyclopentyl methyl ether 186.75
    gamma-butyrolactone 425.86
    1-methoxy-2-propanol 149.35
    pyridine 337.45
    3-pentanone 116.32
    furfural 459.9
    n-dodecane 2.65
    diethylene glycol 145.71
    diisopropyl ether 21.6
    tert-amyl alcohol 65.56
    acetylacetone 236.24
    n-hexadecane 3.14
    acetophenone 146.91
    methyl propionate 96.49
    isopentyl acetate 103.66
    trichloroethylene 757.26
    n-nonanol 31.1
    cyclohexanol 114.1
    benzyl alcohol 110.19
    2-ethylhexanol 47.6
    isooctanol 27.76
    dipropyl ether 60.58
    1,2-dichlorobenzene 196.17
    ethyl lactate 62.41
    propylene carbonate 201.27
    n-methylformamide 166.81
    2-pentanol 38.57
    n-pentane 6.07
    1-propoxy-2-propanol 115.38
    1-methoxy-2-propyl acetate 130.3
    2-(2-methoxypropoxy) propanol 121.75
    mesitylene 41.59
    ε-caprolactone 257.74
    p-cymene 37.61
    epichlorohydrin 450.04
    1,1,1-trichloroethane 283.03
    2-aminoethanol 77.16
    morpholine-4-carbaldehyde 399.9
    sulfolane 667.56
    2,2,4-trimethylpentane 4.69
    2-methyltetrahydrofuran 248.41
    n-hexyl acetate 93.84
    isooctane 3.44
    2-(2-butoxyethoxy)ethanol 168.0
    sec-butyl acetate 61.68
    tert-butyl acetate 91.72
    decalin 11.39
    glycerin 104.85
    diglyme 343.69
    acrylic acid 128.32
    isopropyl myristate 35.68
    n-butyric acid 142.06
    acetyl acetate 107.95
    di(2-ethylhexyl) phthalate 52.73
    ethyl propionate 72.54
    nitromethane 381.23
    1,2-diethoxyethane 167.25
    benzonitrile 165.42
    trioctyl phosphate 31.75
    1-bromopropane 141.03
    gamma-valerolactone 525.1
    n-decanol 22.92
    triethyl phosphate 53.84
    4-methyl-2-pentanol 28.68
    propionitrile 96.14
    vinylene carbonate 199.14
    1,1,2-trichlorotrifluoroethane 374.77
    DMS 101.92
    cumene 30.7
    2-octanol 20.68
    2-hexanone 113.94
    octyl acetate 45.4
    limonene 55.64
    1,2-dimethoxyethane 249.96
    ethyl orthosilicate 50.84
    tributyl phosphate 46.46
    diacetone alcohol 121.47
    N,N-dimethylaniline 83.71
    acrylonitrile 150.0
    aniline 129.21
    1,3-propanediol 89.84
    bromobenzene 208.93
    dibromomethane 367.61
    1,1,2,2-tetrachloroethane 596.5
    2-methyl-cyclohexyl acetate 89.3
    tetrabutyl urea 65.24
    diisobutyl methanol 31.22
    2-phenylethanol 99.0
    styrene 72.44
    dioctyl adipate 74.86
    dimethyl sulfate 134.49
    ethyl butyrate 87.37
    methyl lactate 75.31
    butyl lactate 84.59
    diethyl carbonate 61.49
    propanediol butyl ether 116.29
    triethyl orthoformate 71.43
    p-tert-butyltoluene 34.65
    methyl 4-tert-butylbenzoate 97.29
    morpholine 318.3
    tert-butylamine 46.76
    n-dodecanol 17.94
    dimethoxymethane 165.39
    ethylene carbonate 156.76
    cyrene 150.82
    2-ethoxyethyl acetate 134.1
    2-ethylhexyl acetate 86.39
    1,2,4-trichlorobenzene 237.77
    4-methylpyridine 254.32
    dibutyl ether 53.2
    2,6-dimethyl-4-heptanol 31.22
    DEF 165.08
    dimethyl isosorbide 221.18
    tetrachloroethylene 392.34
    eugenol 111.52
    triacetin 147.42
    span 80 114.79
    1,4-butanediol 46.8
    1,1-dichloroethane 258.76
    2-methyl-1-pentanol 56.1
    methyl formate 128.9
    2-methyl-1-butanol 57.48
    n-decane 4.51
    butyronitrile 100.67
    3,7-dimethyl-1-octanol 40.41
    1-chlorooctane 27.45
    1-chlorotetradecane 10.72
    n-nonane 4.18
    undecane 3.28
    tert-butylcyclohexane 7.99
    cyclooctane 8.28
    cyclopentanol 125.17
    tetrahydropyran 278.9
    tert-amyl methyl ether 54.04
    2,5,8-trioxanonane 241.94
    1-hexene 31.59
    2-isopropoxyethanol 99.2
    2,2,2-trifluoroethanol 84.94
    methyl butyrate 111.79

    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