Ethyl thiocyanate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    542-90-5

    Molecular formula
    C3H5NS

    SMILES
    CCSC#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 71.8%
    Onion 58.84%
    Garlic 53.72%
    Meaty 49.04%
    Alliaceous 41.7%
    Roasted 37.06%
    Savory 36.52%
    Cooked 33.27%
    Pungent 32.11%
    Burnt 28.7%

     

    Flavor
    Sulfurous 36.18%
    Onion 34.26%
    Meaty 30.42%
    Sulfury 28.13%
    Garlic 27.6%
    Roasted 27.27%
    Sulfur 25.63%
    Alliaceous 24.6%
    Cooked 24.45%
    Cabbage 21.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.4 (neutral)

    Molecular weight
    87.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -122 °F (EPA, 1998)
    • -85.5 °C

    Boiling point

    • 295 °F at 760 mmHg (EPA, 1998)
    • 146 °C

    Flash point

    • 32.16 ˚C est.

    Solubility expt.

    • Insoluble in water; miscible in ethanol, ethyl ether; soluble in chloroform

  • Synonyms

    • ETHYL THIOCYANATE
    • Ethylthiocyanate
    • 542-90-5
    • Thiocyanic acid, ethyl ester
    • Ethyl rhodanate
    • Ethyl sulfocyanate
    • Aethylrhodanid
    • Ethyl rhodanide
    • Ethane, thiocyanato-
    • Ethylthiokyanat
    • Thiocyanic Acid Ethyl Ester
    • MFCD00001834
    • PF9AD5G86Z
    • NSC-8827
    • Aethylrhodanid [German]
    • Ethylthiokyanat [Czech]
    • (ethylsulfanyl)carbonitrile
    • HSDB 6394
    • NSC 8827
    • EINECS 208-833-3
    • UNII-PF9AD5G86Z
    • BRN 1737620
    • AI3-18429
    • Ethyl thiocyanate, 97%
    • WLN: NCS2
    • SCHEMBL767312
    • SCHEMBL2170304
    • SCHEMBL3026740
    • DTXSID7060259
    • ETHYL THIOCYANATE [HSDB]
    • NSC8827
    • GEO-03405
    • AKOS015897514
    • DB-052531
    • NS00033030
    • T0200
    • D92318
    • EN300-315937
    • A830085
    • InChI=1/C3H5NS/c1-2-5-3-4/h2H2,1H
    • Q5404512
    • THIOCYANIC ACID, ETHYL ESTER ETHANE,1-THIOCYANO
    • 542-90-5

  • Applications

    Ethyl thiocyanate is primarily used as a versatile intermediate in organic synthesis to introduce the thiocyanate functionality, enabling routes to sulfur-containing heterocycles and thioamide derivatives. It is commonly evaluated as a precursor in medicinal chemistry to access drug-like sulfur- and nitrile-containing frameworks. It also serves as a starting material in the synthesis of agrochemical intermediates for pesticides and related products. In polymer and materials chemistry, it can be used to introduce thiocyanate groups into monomers or surface formulations, enabling subsequent functionalization or cross-linking.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 151.07
    methanol 186.36
    isopropanol 103.79
    water 8.8
    ethyl acetate 233.76
    n-propanol 119.74
    acetone 500.0
    n-butanol 102.7
    acetonitrile 306.79
    DMF 667.43
    toluene 91.66
    isobutanol 85.33
    1,4-dioxane 431.45
    methyl acetate 296.1
    THF 602.86
    2-butanone 295.74
    n-pentanol 88.0
    sec-butanol 93.12
    n-hexane 27.57
    ethylene glycol 101.52
    NMP 1087.01
    cyclohexane 70.95
    DMSO 884.16
    n-butyl acetate 338.02
    n-octanol 136.2
    chloroform 847.52
    n-propyl acetate 226.29
    acetic acid 749.95
    dichloromethane 639.74
    cyclohexanone 760.42
    propylene glycol 88.27
    isopropyl acetate 142.13
    DMAc 372.68
    2-ethoxyethanol 148.13
    isopentanol 78.88
    n-heptane 37.88
    ethyl formate 240.36
    1,2-dichloroethane 433.02
    n-hexanol 131.99
    2-methoxyethanol 231.7
    isobutyl acetate 131.04
    tetrachloromethane 160.29
    n-pentyl acetate 263.72
    transcutol 736.19
    n-heptanol 110.39
    ethylbenzene 68.58
    MIBK 123.96
    2-propoxyethanol 214.89
    tert-butanol 124.88
    MTBE 102.39
    2-butoxyethanol 188.73
    propionic acid 365.45
    o-xylene 71.81
    formic acid 298.62
    diethyl ether 113.66
    m-xylene 63.16
    p-xylene 109.1
    chlorobenzene 441.94
    dimethyl carbonate 137.11
    n-octane 23.49
    formamide 351.83
    cyclopentanone 975.09
    2-pentanone 231.58
    anisole 190.98
    cyclopentyl methyl ether 250.77
    gamma-butyrolactone 1158.86
    1-methoxy-2-propanol 177.91
    pyridine 591.02
    3-pentanone 183.63
    furfural 1102.81
    n-dodecane 21.47
    diethylene glycol 203.79
    diisopropyl ether 50.4
    tert-amyl alcohol 108.03
    acetylacetone 388.83
    n-hexadecane 25.02
    acetophenone 262.18
    methyl propionate 206.65
    isopentyl acetate 241.84
    trichloroethylene 1093.6
    n-nonanol 117.14
    cyclohexanol 168.74
    benzyl alcohol 157.82
    2-ethylhexanol 111.03
    isooctanol 90.99
    dipropyl ether 125.84
    1,2-dichlorobenzene 489.41
    ethyl lactate 130.47
    propylene carbonate 617.4
    n-methylformamide 383.59
    2-pentanol 77.32
    n-pentane 19.87
    1-propoxy-2-propanol 196.34
    1-methoxy-2-propyl acetate 244.25
    2-(2-methoxypropoxy) propanol 193.17
    mesitylene 54.4
    ε-caprolactone 609.38
    p-cymene 79.29
    epichlorohydrin 642.88
    1,1,1-trichloroethane 482.05
    2-aminoethanol 118.16
    morpholine-4-carbaldehyde 704.2
    sulfolane 1487.9
    2,2,4-trimethylpentane 15.62
    2-methyltetrahydrofuran 411.59
    n-hexyl acetate 348.5
    isooctane 12.88
    2-(2-butoxyethoxy)ethanol 267.06
    sec-butyl acetate 124.13
    tert-butyl acetate 169.36
    decalin 36.9
    glycerin 153.33
    diglyme 531.59
    acrylic acid 507.0
    isopropyl myristate 133.47
    n-butyric acid 354.06
    acetyl acetate 256.75
    di(2-ethylhexyl) phthalate 132.22
    ethyl propionate 162.09
    nitromethane 1199.0
    1,2-diethoxyethane 261.86
    benzonitrile 388.41
    trioctyl phosphate 107.41
    1-bromopropane 170.26
    gamma-valerolactone 939.8
    n-decanol 87.76
    triethyl phosphate 115.41
    4-methyl-2-pentanol 52.29
    propionitrile 180.81
    vinylene carbonate 666.21
    1,1,2-trichlorotrifluoroethane 621.3
    DMS 305.03
    cumene 58.97
    2-octanol 90.93
    2-hexanone 212.78
    octyl acetate 172.98
    limonene 121.19
    1,2-dimethoxyethane 281.57
    ethyl orthosilicate 104.54
    tributyl phosphate 137.73
    diacetone alcohol 203.49
    N,N-dimethylaniline 129.36
    acrylonitrile 340.93
    aniline 179.86
    1,3-propanediol 138.57
    bromobenzene 412.66
    dibromomethane 414.98
    1,1,2,2-tetrachloroethane 813.11
    2-methyl-cyclohexyl acetate 198.86
    tetrabutyl urea 186.41
    diisobutyl methanol 78.63
    2-phenylethanol 194.22
    styrene 110.97
    dioctyl adipate 202.95
    dimethyl sulfate 327.67
    ethyl butyrate 204.63
    methyl lactate 165.38
    butyl lactate 209.28
    diethyl carbonate 160.3
    propanediol butyl ether 232.69
    triethyl orthoformate 151.89
    p-tert-butyltoluene 76.18
    methyl 4-tert-butylbenzoate 255.63
    morpholine 421.3
    tert-butylamine 79.19
    n-dodecanol 71.17
    dimethoxymethane 205.02
    ethylene carbonate 443.19
    cyrene 238.89
    2-ethoxyethyl acetate 313.74
    2-ethylhexyl acetate 215.9
    1,2,4-trichlorobenzene 543.68
    4-methylpyridine 437.86
    dibutyl ether 161.13
    2,6-dimethyl-4-heptanol 78.63
    DEF 288.17
    dimethyl isosorbide 370.81
    tetrachloroethylene 575.09
    eugenol 259.32
    triacetin 394.42
    span 80 236.34
    1,4-butanediol 77.95
    1,1-dichloroethane 360.99
    2-methyl-1-pentanol 75.66
    methyl formate 337.26
    2-methyl-1-butanol 77.17
    n-decane 33.38
    butyronitrile 185.28
    3,7-dimethyl-1-octanol 115.25
    1-chlorooctane 125.96
    1-chlorotetradecane 55.33
    n-nonane 33.95
    undecane 26.08
    tert-butylcyclohexane 29.57
    cyclooctane 22.86
    cyclopentanol 259.2
    tetrahydropyran 378.6
    tert-amyl methyl ether 87.88
    2,5,8-trioxanonane 343.12
    1-hexene 76.13
    2-isopropoxyethanol 118.52
    2,2,2-trifluoroethanol 324.52
    methyl butyrate 244.08

    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