Hexyl isothiocyanate

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  • Identifiers

    CAS number
    4404-45-9

    Molecular formula
    C7H13NS

    SMILES
    CCCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Green 93.05%
    Pungent 78.19%
    Radish 72.37%
    Vegetable 54.24%
    Fatty 46.99%
    Cabbage 33.88%
    Metallic 30.39%
    Leafy 29.2%
    Tomato 24.43%
    Fishy 23.82%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.9 (weak base)

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 218.00 to 219.00 °C. @ 760.00 mm Hg

    Flash point est.
    77.69 ˚C

    Solubility expt.

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

  • Synonyms

    • Hexyl isothiocyanate
    • 4404-45-9
    • 1-Isothiocyanatohexane
    • 1-Hexyl isothiocyanate
    • n-Hexyl isothiocyanate
    • Hexane, 1-isothiocyanato-
    • Hexylisothiocyanate
    • Isothiocyanic acid, hexyl ester
    • CCRIS 7549
    • 1-Isothiocyanato-hexane
    • UNII-2S7C3GA0Z5
    • 2S7C3GA0Z5
    • EINECS 224-549-2
    • FEMA NO. 4422
    • HEXYL ISOTHIOCYANATE, 1-
    • DTXSID50196023
    • HEXYL ISOTHIOCYANATE [FHFI]
    • MFCD00014445
    • n-hexylisothiocyanate
    • 1-Isothiocyanatohexane #
    • Hexyl isothiocyanate, 95%
    • SCHEMBL331230
    • CHEMBL298717
    • DTXCID60118514
    • AKOS001044539
    • FS-3912
    • DB-051186
    • NS00031384
    • EN300-17186
    • D95721
    • Q27255537
    • Z56899052

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 295.87
    methanol 212.64
    isopropanol 224.02
    water 0.03
    ethyl acetate 609.87
    n-propanol 251.28
    acetone 1809.36
    n-butanol 241.55
    acetonitrile 446.59
    DMF 1410.35
    toluene 524.21
    isobutanol 192.82
    1,4-dioxane 1140.82
    methyl acetate 544.66
    THF 2109.75
    2-butanone 962.43
    n-pentanol 210.68
    sec-butanol 196.08
    n-hexane 92.9
    ethylene glycol 46.19
    NMP 1354.21
    cyclohexane 261.72
    DMSO 2447.45
    n-butyl acetate 772.3
    n-octanol 111.69
    chloroform 2049.69
    n-propyl acetate 490.95
    acetic acid 498.35
    dichloromethane 1943.89
    cyclohexanone 1695.72
    propylene glycol 76.13
    isopropyl acetate 405.9
    DMAc 876.88
    2-ethoxyethanol 320.29
    isopentanol 234.89
    n-heptane 84.85
    ethyl formate 308.7
    1,2-dichloroethane 1628.01
    n-hexanol 286.32
    2-methoxyethanol 490.79
    isobutyl acetate 338.42
    tetrachloromethane 366.35
    n-pentyl acetate 335.63
    transcutol 1823.67
    n-heptanol 105.9
    ethylbenzene 206.62
    MIBK 438.17
    2-propoxyethanol 468.61
    tert-butanol 355.19
    MTBE 536.66
    2-butoxyethanol 240.22
    propionic acid 260.98
    o-xylene 262.76
    formic acid 74.69
    diethyl ether 642.96
    m-xylene 289.9
    p-xylene 303.15
    chlorobenzene 817.62
    dimethyl carbonate 194.87
    n-octane 24.74
    formamide 151.12
    cyclopentanone 2086.47
    2-pentanone 819.27
    anisole 415.8
    cyclopentyl methyl ether 853.7
    gamma-butyrolactone 1469.88
    1-methoxy-2-propanol 364.11
    pyridine 1376.54
    3-pentanone 624.09
    furfural 1251.49
    n-dodecane 16.96
    diethylene glycol 307.73
    diisopropyl ether 181.79
    tert-amyl alcohol 251.78
    acetylacetone 1039.92
    n-hexadecane 20.98
    acetophenone 448.56
    methyl propionate 422.79
    isopentyl acetate 613.32
    trichloroethylene 3124.67
    n-nonanol 104.3
    cyclohexanol 334.76
    benzyl alcohol 270.71
    2-ethylhexanol 212.63
    isooctanol 98.0
    dipropyl ether 422.23
    1,2-dichlorobenzene 731.07
    ethyl lactate 154.09
    propylene carbonate 664.52
    n-methylformamide 346.95
    2-pentanol 171.89
    n-pentane 72.92
    1-propoxy-2-propanol 411.5
    1-methoxy-2-propyl acetate 580.47
    2-(2-methoxypropoxy) propanol 308.21
    mesitylene 196.66
    ε-caprolactone 856.82
    p-cymene 160.71
    epichlorohydrin 1667.96
    1,1,1-trichloroethane 1617.86
    2-aminoethanol 98.77
    morpholine-4-carbaldehyde 1122.26
    sulfolane 2125.7
    2,2,4-trimethylpentane 38.79
    2-methyltetrahydrofuran 1273.29
    n-hexyl acetate 389.54
    isooctane 35.09
    2-(2-butoxyethoxy)ethanol 412.24
    sec-butyl acetate 310.99
    tert-butyl acetate 521.52
    decalin 81.42
    glycerin 127.3
    diglyme 922.66
    acrylic acid 263.09
    isopropyl myristate 160.12
    n-butyric acid 456.89
    acetyl acetate 508.64
    di(2-ethylhexyl) phthalate 154.41
    ethyl propionate 331.46
    nitromethane 1103.94
    1,2-diethoxyethane 788.0
    benzonitrile 520.96
    trioctyl phosphate 106.0
    1-bromopropane 800.97
    gamma-valerolactone 1730.77
    n-decanol 78.56
    triethyl phosphate 182.21
    4-methyl-2-pentanol 120.65
    propionitrile 344.19
    vinylene carbonate 554.02
    1,1,2-trichlorotrifluoroethane 1016.61
    DMS 385.76
    cumene 127.2
    2-octanol 79.69
    2-hexanone 624.45
    octyl acetate 184.87
    limonene 271.86
    1,2-dimethoxyethane 839.04
    ethyl orthosilicate 182.2
    tributyl phosphate 158.89
    diacetone alcohol 454.5
    N,N-dimethylaniline 277.27
    acrylonitrile 442.22
    aniline 422.97
    1,3-propanediol 178.33
    bromobenzene 1086.84
    dibromomethane 1356.04
    1,1,2,2-tetrachloroethane 2207.49
    2-methyl-cyclohexyl acetate 344.53
    tetrabutyl urea 212.3
    diisobutyl methanol 157.76
    2-phenylethanol 309.99
    styrene 337.68
    dioctyl adipate 261.2
    dimethyl sulfate 454.31
    ethyl butyrate 440.04
    methyl lactate 171.15
    butyl lactate 234.44
    diethyl carbonate 262.36
    propanediol butyl ether 244.96
    triethyl orthoformate 310.19
    p-tert-butyltoluene 159.97
    methyl 4-tert-butylbenzoate 280.82
    morpholine 1197.24
    tert-butylamine 234.94
    n-dodecanol 64.53
    dimethoxymethane 628.92
    ethylene carbonate 459.94
    cyrene 313.95
    2-ethoxyethyl acetate 504.07
    2-ethylhexyl acetate 488.75
    1,2,4-trichlorobenzene 888.1
    4-methylpyridine 1105.21
    dibutyl ether 324.17
    2,6-dimethyl-4-heptanol 157.76
    DEF 707.94
    dimethyl isosorbide 679.71
    tetrachloroethylene 1409.18
    eugenol 276.49
    triacetin 421.62
    span 80 304.26
    1,4-butanediol 79.35
    1,1-dichloroethane 1365.39
    2-methyl-1-pentanol 197.92
    methyl formate 309.07
    2-methyl-1-butanol 192.24
    n-decane 29.46
    butyronitrile 419.34
    3,7-dimethyl-1-octanol 151.89
    1-chlorooctane 146.28
    1-chlorotetradecane 59.98
    n-nonane 30.07
    undecane 21.29
    tert-butylcyclohexane 63.27
    cyclooctane 69.92
    cyclopentanol 368.41
    tetrahydropyran 1346.1
    tert-amyl methyl ether 339.74
    2,5,8-trioxanonane 600.26
    1-hexene 290.36
    2-isopropoxyethanol 256.65
    2,2,2-trifluoroethanol 144.82
    methyl butyrate 483.76

    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