Ethyl isothiocyanate

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  • Identifiers

    CAS number
    542-85-8

    Molecular formula
    C3H5NS

    SMILES
    CCN=C=S

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Pungent 84.53%
    Radish 71.54%
    Garlic 51.92%
    Sulfurous 50.18%
    Alliaceous 50.16%
    Onion 40.98%
    Cabbage 37.38%
    Vegetable 31.8%
    Sharp 28.45%
    Green 26.14%

     

    Flavor
    Pungent 79.01%
    Mustard 71.82%
    Garlic 58.47%
    Sulfur 49.56%
    Horseradish 45.27%
    Nutty 32.61%
    Vegetable 31.2%
    Sulfurous 30.83%
    Bitter 28.55%
    Cabbage 26.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.25 (weak base)

    Molecular weight
    87.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    132°C

    Flash point

    • 36.99 ˚C est.

    Solubility expt.

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

  • Synonyms

    • Ethyl isothiocyanate
    • 542-85-8
    • Isothiocyanatoethane
    • Ethane, isothiocyanato-
    • ETHYLISOTHIOCYANATE
    • Isothiocyanic acid, ethyl ester
    • CCRIS 7323
    • EINECS 208-831-2
    • MFCD00004820
    • NSC 84212
    • NSC-84212
    • isothiocyanato-ethane
    • UNII-3284MJ2T8P
    • FEMA NO. 4420
    • CHEBI:85098
    • AI3-18428
    • 3284MJ2T8P
    • DTXSID2060258
    • ETHYL ISOTHIOCYANATE [MI]
    • ETHYL ISOTHIOCYANATE [FHFI]
    • Ethyl isothiocyanate, 97%
    • Isothiocyanic Acid, Ethyl Ester; Isothiocyanatoethane; 1-Isothiocyanatoethane;
    • ethylisothio-cyanate
    • Ethyl isothiocyanic acid
    • 1-Isothiocyanatoethane #
    • Isothiocyanate, ethyl ester
    • Isothiocyanic Acid Ethyl Ester
    • CHEMBL2251727
    • DTXCID6041632
    • BCP05940
    • NSC84212
    • STL194264
    • AKOS000119775
    • I0188
    • NS00022345
    • EN300-19657
    • D94745
    • Q27158332
    • F0001-1427
    • 208-831-2

  • Applications

    Ethyl isothiocyanate (CAS 542-85-8) is primarily used as an intermediate in organic synthesis to introduce the isothiocyanate moiety onto amines, enabling the formation of thiourea and thioamide derivatives and serving as a precursor for heterocyclic and organosulfur compounds used in medicinal and agrochemical research. It is also employed as a reagent to install the -NCS group on amines, facilitating the preparation of isothiocyanate-containing precursors and related derivatives. Owing to the reactive nature of the isothiocyanate functionality, it is commonly involved in synthetic sequences to construct sulfur-containing frameworks and related materials chemistry. Because of its distinctive odor and volatility, ethyl isothiocyanate may be encountered as an odorant or fragrance note in fragrance research or cosmetic formulation at trace levels or niche applications. Depending on local regulations and formulation goals, it may be used as a starting material for other isothiocyanate compounds in synthetic chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.2
    methanol 35.61
    isopropanol 19.61
    water 0.18
    ethyl acetate 88.0
    n-propanol 22.61
    acetone 169.98
    n-butanol 24.67
    acetonitrile 108.69
    DMF 296.94
    toluene 72.0
    isobutanol 18.21
    1,4-dioxane 169.25
    methyl acetate 95.34
    THF 210.02
    2-butanone 99.78
    n-pentanol 22.24
    sec-butanol 18.47
    n-hexane 11.4
    ethylene glycol 16.5
    NMP 361.31
    cyclohexane 27.27
    DMSO 393.43
    n-butyl acetate 88.99
    n-octanol 23.2
    chloroform 250.1
    n-propyl acetate 56.13
    acetic acid 85.15
    dichloromethane 273.75
    cyclohexanone 190.15
    propylene glycol 12.48
    isopropyl acetate 56.74
    DMAc 230.36
    2-ethoxyethanol 52.26
    isopentanol 23.28
    n-heptane 14.56
    ethyl formate 63.94
    1,2-dichloroethane 193.26
    n-hexanol 30.5
    2-methoxyethanol 85.21
    isobutyl acetate 38.95
    tetrachloromethane 54.58
    n-pentyl acetate 54.61
    transcutol 224.47
    n-heptanol 17.17
    ethylbenzene 39.06
    MIBK 53.71
    2-propoxyethanol 73.95
    tert-butanol 31.01
    MTBE 47.35
    2-butoxyethanol 41.86
    propionic acid 39.46
    o-xylene 52.0
    formic acid 27.31
    diethyl ether 60.05
    m-xylene 50.81
    p-xylene 52.55
    chlorobenzene 139.21
    dimethyl carbonate 57.11
    n-octane 6.76
    formamide 49.55
    cyclopentanone 246.78
    2-pentanone 84.15
    anisole 94.54
    cyclopentyl methyl ether 96.54
    gamma-butyrolactone 238.71
    1-methoxy-2-propanol 59.18
    pyridine 186.33
    3-pentanone 84.93
    furfural 305.81
    n-dodecane 6.46
    diethylene glycol 66.72
    diisopropyl ether 25.14
    tert-amyl alcohol 26.86
    acetylacetone 180.41
    n-hexadecane 7.65
    acetophenone 101.34
    methyl propionate 77.76
    isopentyl acetate 75.01
    trichloroethylene 398.29
    n-nonanol 23.19
    cyclohexanol 38.8
    benzyl alcohol 59.49
    2-ethylhexanol 31.17
    isooctanol 15.78
    dipropyl ether 52.95
    1,2-dichlorobenzene 151.94
    ethyl lactate 32.02
    propylene carbonate 119.03
    n-methylformamide 85.96
    2-pentanol 17.35
    n-pentane 9.49
    1-propoxy-2-propanol 58.45
    1-methoxy-2-propyl acetate 95.93
    2-(2-methoxypropoxy) propanol 77.36
    mesitylene 40.7
    ε-caprolactone 138.93
    p-cymene 39.25
    epichlorohydrin 240.57
    1,1,1-trichloroethane 181.88
    2-aminoethanol 21.04
    morpholine-4-carbaldehyde 304.69
    sulfolane 387.41
    2,2,4-trimethylpentane 7.27
    2-methyltetrahydrofuran 130.22
    n-hexyl acetate 70.64
    isooctane 5.77
    2-(2-butoxyethoxy)ethanol 88.85
    sec-butyl acetate 39.31
    tert-butyl acetate 71.29
    decalin 17.07
    glycerin 27.96
    diglyme 183.67
    acrylic acid 55.85
    isopropyl myristate 39.65
    n-butyric acid 56.61
    acetyl acetate 98.01
    di(2-ethylhexyl) phthalate 48.18
    ethyl propionate 56.13
    nitromethane 255.38
    1,2-diethoxyethane 107.34
    benzonitrile 123.96
    trioctyl phosphate 29.17
    1-bromopropane 79.64
    gamma-valerolactone 278.94
    n-decanol 19.76
    triethyl phosphate 48.96
    4-methyl-2-pentanol 14.13
    propionitrile 59.29
    vinylene carbonate 125.14
    1,1,2-trichlorotrifluoroethane 187.81
    DMS 99.26
    cumene 28.89
    2-octanol 14.56
    2-hexanone 63.19
    octyl acetate 44.88
    limonene 55.84
    1,2-dimethoxyethane 148.22
    ethyl orthosilicate 44.91
    tributyl phosphate 40.6
    diacetone alcohol 67.18
    N,N-dimethylaniline 71.86
    acrylonitrile 93.3
    aniline 70.17
    1,3-propanediol 28.85
    bromobenzene 167.51
    dibromomethane 175.66
    1,1,2,2-tetrachloroethane 266.71
    2-methyl-cyclohexyl acetate 66.76
    tetrabutyl urea 60.92
    diisobutyl methanol 26.03
    2-phenylethanol 65.03
    styrene 58.67
    dioctyl adipate 63.54
    dimethyl sulfate 140.93
    ethyl butyrate 70.27
    methyl lactate 43.83
    butyl lactate 42.8
    diethyl carbonate 53.85
    propanediol butyl ether 38.69
    triethyl orthoformate 53.92
    p-tert-butyltoluene 38.35
    methyl 4-tert-butylbenzoate 80.02
    morpholine 135.83
    tert-butylamine 21.97
    n-dodecanol 17.64
    dimethoxymethane 122.22
    ethylene carbonate 91.54
    cyrene 87.76
    2-ethoxyethyl acetate 92.16
    2-ethylhexyl acetate 69.16
    1,2,4-trichlorobenzene 190.33
    4-methylpyridine 169.67
    dibutyl ether 49.13
    2,6-dimethyl-4-heptanol 26.03
    DEF 122.57
    dimethyl isosorbide 176.06
    tetrachloroethylene 179.85
    eugenol 82.89
    triacetin 96.18
    span 80 67.69
    1,4-butanediol 15.54
    1,1-dichloroethane 137.92
    2-methyl-1-pentanol 22.86
    methyl formate 89.67
    2-methyl-1-butanol 20.88
    n-decane 8.8
    butyronitrile 58.0
    3,7-dimethyl-1-octanol 29.52
    1-chlorooctane 31.15
    1-chlorotetradecane 18.01
    n-nonane 8.7
    undecane 7.34
    tert-butylcyclohexane 13.84
    cyclooctane 11.89
    cyclopentanol 44.93
    tetrahydropyran 111.48
    tert-amyl methyl ether 44.37
    2,5,8-trioxanonane 156.19
    1-hexene 25.68
    2-isopropoxyethanol 38.84
    2,2,2-trifluoroethanol 41.88
    methyl butyrate 71.59

    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