Cyclohexyl isothiocyanate

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  • Identifiers

    CAS number
    1122-82-3

    Molecular formula
    C7H11NS

    SMILES
    C1CCC(CC1)N=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 83.44%
    Pungent 78.14%
    Radish 73.1%
    Vegetable 47.08%
    Sulfurous 31.35%
    Cabbage 28.79%
    Fatty 27.24%
    Alliaceous 27.24%
    Spicy 26.21%
    Metallic 24.77%

     

    Flavor
    Bitter 39.65%
    Horseradish 25.58%
    Pungent 23.68%
    Shrimp 23.57%
    Spicy 22.92%
    Alkaline 21.88%
    Gooseberry 21.48%
    Nitrile 21.06%
    Formyl 20.66%
    Clam 20.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.59 (neutral)

    Molecular weight
    141.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 93.1 ˚C est.

  • Synonyms

    • Cyclohexyl isothiocyanate
    • Cyclohexane, isothiocyanato-
    • EINECS 214-361-9
    • NSC 60129
    • cyclohexane isothiocyanate
    • DTXSID5061532
    • RefChem:129683
    • DTXCID7033288
    • 214-361-9
    • InChI=1/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H
    • MZSJGCPBOVTKHR-UHFFFAOYSA-N
    • 1122-82-3
    • ISOTHIOCYANATOCYCLOHEXANE
    • Isothiocyanocyclohexane
    • Cyclohexyl-isothiocyanat
    • Isothiocyanic acid, cyclohexyl ester
    • Cyclohexylisothiocyanate
    • Cyclohexyl isothiocyanate, isothiocyanato-
    • MFCD00003841
    • isothiocyanato-cyclohexane
    • NSC-60129
    • cyclohexanisothiocyanate
    • Cyclohexyl-isothiocyanat [German]
    • Cyclohexyl-isothiocyanat [German]
    • Isothiocyanic Acid Cyclohexyl Ester
    • cylcohexyl isothiocyanate
    • WLN: L6TJ ANCS
    • 2UF76U4DED
    • SCHEMBL330620
    • SCHEMBL9839353
    • Cyclohexyl isothiocyanate, 98%
    • SCHEMBL18006791
    • CHEBI:229386
    • CYCLOHEXANE,ISOTHIOCYANATO-
    • BB_SC-06543
    • NSC60129
    • BBL011352
    • GEO-00873
    • SBB014110
    • STL146442
    • AKOS000120219
    • BP-12923
    • VS-02927
    • DB-041071
    • I0187
    • NS00010669
    • ST50214556
    • EN300-20282
    • D91097
    • F008784
    • F0001-0272
    • 1122-82-3

  • Applications

    Cyclohexyl isothiocyanate, CAS 1122-82-3, is regarded as a versatile building block in organic synthesis for the preparation of thiourea and dithiocarbamate derivatives, supporting development of intermediates for pharmaceuticals and agrochemicals; in the fragrance and cosmetics industries, it functions as an odorant component with a pungent note; in materials and coatings applications, it can serve as a functionalization/building block for surface functionality and crosslinking in polymer/ coating systems via reaction of the isothiocyanate group with amines to form thiourea linkages; it may also be considered as a precursor for industrial research and agrochemical-related studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 141.42
    methanol 90.66
    isopropanol 138.91
    water 0.03
    ethyl acetate 423.01
    n-propanol 136.82
    acetone 989.55
    n-butanol 147.0
    acetonitrile 428.86
    DMF 773.77
    toluene 621.7
    isobutanol 121.14
    1,4-dioxane 760.02
    methyl acetate 472.21
    THF 1398.95
    2-butanone 588.91
    n-pentanol 116.96
    sec-butanol 137.0
    n-hexane 85.43
    ethylene glycol 26.32
    NMP 696.7
    cyclohexane 293.55
    DMSO 1137.29
    n-butyl acetate 431.47
    n-octanol 110.9
    chloroform 2463.91
    n-propyl acetate 306.54
    acetic acid 349.04
    dichloromethane 2207.13
    cyclohexanone 1015.9
    propylene glycol 54.2
    isopropyl acetate 253.85
    DMAc 516.99
    2-ethoxyethanol 156.97
    isopentanol 148.49
    n-heptane 82.43
    ethyl formate 304.1
    1,2-dichloroethane 1335.81
    n-hexanol 158.12
    2-methoxyethanol 252.99
    isobutyl acetate 193.31
    tetrachloromethane 327.21
    n-pentyl acetate 241.53
    transcutol 949.45
    n-heptanol 81.84
    ethylbenzene 232.48
    MIBK 245.31
    2-propoxyethanol 218.87
    tert-butanol 200.51
    MTBE 278.29
    2-butoxyethanol 154.22
    propionic acid 209.96
    o-xylene 248.09
    formic acid 50.23
    diethyl ether 315.41
    m-xylene 274.59
    p-xylene 323.85
    chlorobenzene 852.35
    dimethyl carbonate 169.9
    n-octane 33.44
    formamide 114.34
    cyclopentanone 1318.46
    2-pentanone 446.41
    anisole 405.54
    cyclopentyl methyl ether 514.87
    gamma-butyrolactone 1084.72
    1-methoxy-2-propanol 205.98
    pyridine 1507.23
    3-pentanone 373.64
    furfural 1139.53
    n-dodecane 25.58
    diethylene glycol 141.31
    diisopropyl ether 111.1
    tert-amyl alcohol 151.7
    acetylacetone 637.13
    n-hexadecane 30.62
    acetophenone 408.49
    methyl propionate 321.54
    isopentyl acetate 336.66
    trichloroethylene 3029.66
    n-nonanol 101.69
    cyclohexanol 272.04
    benzyl alcohol 254.9
    2-ethylhexanol 135.0
    isooctanol 74.74
    dipropyl ether 246.83
    1,2-dichlorobenzene 663.56
    ethyl lactate 111.67
    propylene carbonate 568.01
    n-methylformamide 269.16
    2-pentanol 124.56
    n-pentane 67.53
    1-propoxy-2-propanol 215.45
    1-methoxy-2-propyl acetate 308.48
    2-(2-methoxypropoxy) propanol 208.01
    mesitylene 163.58
    ε-caprolactone 620.72
    p-cymene 134.78
    epichlorohydrin 1205.82
    1,1,1-trichloroethane 1239.22
    2-aminoethanol 57.18
    morpholine-4-carbaldehyde 596.01
    sulfolane 1220.82
    2,2,4-trimethylpentane 31.07
    2-methyltetrahydrofuran 789.21
    n-hexyl acetate 322.67
    isooctane 26.4
    2-(2-butoxyethoxy)ethanol 276.88
    sec-butyl acetate 194.98
    tert-butyl acetate 280.39
    decalin 77.74
    glycerin 73.86
    diglyme 619.93
    acrylic acid 237.77
    isopropyl myristate 139.89
    n-butyric acid 314.74
    acetyl acetate 366.9
    di(2-ethylhexyl) phthalate 125.44
    ethyl propionate 241.3
    nitromethane 727.8
    1,2-diethoxyethane 413.63
    benzonitrile 540.88
    trioctyl phosphate 84.3
    1-bromopropane 636.7
    gamma-valerolactone 1037.98
    n-decanol 77.67
    triethyl phosphate 136.36
    4-methyl-2-pentanol 82.09
    propionitrile 304.71
    vinylene carbonate 555.87
    1,1,2-trichlorotrifluoroethane 676.91
    DMS 291.57
    cumene 126.38
    2-octanol 71.36
    2-hexanone 337.97
    octyl acetate 166.55
    limonene 196.98
    1,2-dimethoxyethane 488.23
    ethyl orthosilicate 126.63
    tributyl phosphate 116.85
    diacetone alcohol 250.68
    N,N-dimethylaniline 237.65
    acrylonitrile 449.18
    aniline 445.27
    1,3-propanediol 101.16
    bromobenzene 1107.07
    dibromomethane 1493.0
    1,1,2,2-tetrachloroethane 2039.17
    2-methyl-cyclohexyl acetate 230.8
    tetrabutyl urea 156.47
    diisobutyl methanol 103.49
    2-phenylethanol 242.93
    styrene 382.78
    dioctyl adipate 216.6
    dimethyl sulfate 294.27
    ethyl butyrate 297.0
    methyl lactate 134.52
    butyl lactate 169.38
    diethyl carbonate 210.07
    propanediol butyl ether 165.96
    triethyl orthoformate 208.71
    p-tert-butyltoluene 128.69
    methyl 4-tert-butylbenzoate 228.77
    morpholine 725.66
    tert-butylamine 158.56
    n-dodecanol 64.06
    dimethoxymethane 383.61
    ethylene carbonate 398.36
    cyrene 210.73
    2-ethoxyethyl acetate 323.73
    2-ethylhexyl acetate 284.75
    1,2,4-trichlorobenzene 792.26
    4-methylpyridine 1072.75
    dibutyl ether 267.5
    2,6-dimethyl-4-heptanol 103.49
    DEF 388.59
    dimethyl isosorbide 394.74
    tetrachloroethylene 1140.58
    eugenol 220.9
    triacetin 333.79
    span 80 212.95
    1,4-butanediol 48.66
    1,1-dichloroethane 1167.57
    2-methyl-1-pentanol 115.76
    methyl formate 281.79
    2-methyl-1-butanol 130.76
    n-decane 43.24
    butyronitrile 335.05
    3,7-dimethyl-1-octanol 126.96
    1-chlorooctane 161.5
    1-chlorotetradecane 67.81
    n-nonane 45.28
    undecane 31.65
    tert-butylcyclohexane 51.71
    cyclooctane 88.22
    cyclopentanol 299.24
    tetrahydropyran 925.84
    tert-amyl methyl ether 184.36
    2,5,8-trioxanonane 398.42
    1-hexene 210.2
    2-isopropoxyethanol 125.57
    2,2,2-trifluoroethanol 109.69
    methyl butyrate 354.83

    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