Methyl thiocyanate

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  • Identifiers

    CAS number
    556-64-9

    Molecular formula
    C2H3NS

    SMILES
    CSC#N

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 74.12%
    Onion 64.6%
    Garlic 60.47%
    Alliaceous 46.37%
    Pungent 39.77%
    Meaty 37.71%
    Cooked 34.81%
    Savory 34.12%
    Cabbage 31.85%
    Radish 30.88%

     

    Flavor
    Sulfur 33.29%
    Sulfurous 30.22%
    Onion 24.37%
    Garlic 23.8%
    Mustard 23.13%
    Roasted 23.11%
    Alliaceous 22.37%
    Meaty 21.89%
    Cooked 21.85%
    Sulfury 21.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.8 (neutral)

    Molecular weight
    73.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -60 °F (EPA, 1998)
    • -51 °C

    Boiling point

    • 266 to 271 °F at 760 mmHg (EPA, 1998)
    • 130-133 °C

    Flash point

    • 26.3 ˚C est.

    Solubility expt.

    • VERY SLIGHTLY SOL IN WATER; MISCIBLE WITH ALC, ETHER
    • Soluble in carbon tetrachloride.

  • Synonyms

    • METHYL THIOCYANATE
    • 556-64-9
    • Methyl sulfocyanate
    • Methylrhodanid
    • thiocyanatomethane
    • Thiocyanic acid, methyl ester
    • Methyl rhodanate
    • Methylthiokyanat
    • Methane, thiocyanato-
    • CH3SCN
    • Thiocyanic Acid Methyl Ester
    • Methylthiokyanat [Czech]
    • MeSCN
    • Methylrhodanid [German]
    • (methylsulfanyl)carbonitrile
    • HSDB 5691
    • NSC 9368
    • EINECS 209-134-6
    • UNII-55I23VY6IE
    • BRN 1098357
    • 55I23VY6IE
    • AI3-16178
    • METHYL THIOCYANIDE
    • NSC-9368
    • METHYL THIOCYANATE [MI]
    • DTXSID5060304
    • CHEBI:61112
    • METHYL THIOCYANATE [HSDB]
    • 4-03-00-00327 (Beilstein Handbook Reference)
    • THIOCYANIC ACID,METHYL ESTER
    • METHYLRHODANID (GERMAN)
    • methylthiocyanate
    • Methyl Rhodanide
    • methylthiocyanide
    • Methyl sulphocyanate
    • cyanomethyl thioether
    • Methane, thiocyanato
    • Methyl rhodanic acid
    • MFCD00001830
    • Methyl thiocyanic acid
    • Methyl sulfocyanic acid
    • Methyl sulphocyanic acid
    • Methyl thiocyanate, 97%
    • WLN: NCS1
    • DTXCID2041915
    • NSC9368
    • CS-M0697
    • AKOS009158012
    • NS00022371
    • T0201
    • EN300-43044
    • Q5928515
    • Methyl Sulfocyanate; Methyl Thiocyanate; NSC 9368; Thiocyanic Acid Methyl Ester
    • 209-134-6

  • Applications

    Methyl thiocyanate (CAS 556-64-9) is primarily used as an organic synthesis intermediate and building block for sulfur- and nitrogen-containing compounds. In industrial manufacturing, it serves as a precursor to thiocyanate and related isothiocyanate derivatives, enabling the production of specialty chemicals and intermediates for pharmaceuticals and agrochemicals. It can also function as a reagent in the synthesis of sulfur- and nitrogen-containing heterocycles and as a starting material for polymer and coating chemistries. In process development, it is used as a controlled reagent for route exploration, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 101.91
    methanol 194.52
    isopropanol 62.03
    water 44.6
    ethyl acetate 55.78
    n-propanol 69.84
    acetone 170.4
    n-butanol 60.84
    acetonitrile 118.32
    DMF 275.46
    toluene 27.21
    isobutanol 49.86
    1,4-dioxane 133.36
    methyl acetate 97.29
    THF 150.33
    2-butanone 96.85
    n-pentanol 54.77
    sec-butanol 52.64
    n-hexane 11.5
    ethylene glycol 81.01
    NMP 324.69
    cyclohexane 14.15
    DMSO 261.51
    n-butyl acetate 87.6
    n-octanol 58.35
    chloroform 203.4
    n-propyl acetate 69.64
    acetic acid 275.83
    dichloromethane 166.89
    cyclohexanone 154.47
    propylene glycol 56.56
    isopropyl acetate 41.62
    DMAc 201.21
    2-ethoxyethanol 98.54
    isopentanol 50.18
    n-heptane 14.38
    ethyl formate 81.17
    1,2-dichloroethane 100.91
    n-hexanol 57.22
    2-methoxyethanol 127.95
    isobutyl acetate 50.88
    tetrachloromethane 57.02
    n-pentyl acetate 81.07
    transcutol 320.54
    n-heptanol 53.8
    ethylbenzene 23.74
    MIBK 44.8
    2-propoxyethanol 99.39
    tert-butanol 68.56
    MTBE 48.51
    2-butoxyethanol 103.52
    propionic acid 121.94
    o-xylene 29.13
    formic acid 200.34
    diethyl ether 44.05
    m-xylene 22.4
    p-xylene 40.67
    chlorobenzene 87.65
    dimethyl carbonate 47.12
    n-octane 8.6
    formamide 231.77
    cyclopentanone 209.55
    2-pentanone 65.06
    anisole 67.11
    cyclopentyl methyl ether 62.8
    gamma-butyrolactone 245.55
    1-methoxy-2-propanol 84.58
    pyridine 148.02
    3-pentanone 54.18
    furfural 302.57
    n-dodecane 7.96
    diethylene glycol 107.32
    diisopropyl ether 18.73
    tert-amyl alcohol 60.97
    acetylacetone 104.58
    n-hexadecane 8.58
    acetophenone 96.67
    methyl propionate 55.75
    isopentyl acetate 74.55
    trichloroethylene 232.2
    n-nonanol 49.17
    cyclohexanol 58.55
    benzyl alcohol 70.28
    2-ethylhexanol 46.17
    isooctanol 45.88
    dipropyl ether 44.27
    1,2-dichlorobenzene 99.65
    ethyl lactate 49.85
    propylene carbonate 142.43
    n-methylformamide 160.01
    2-pentanol 41.19
    n-pentane 10.19
    1-propoxy-2-propanol 82.08
    1-methoxy-2-propyl acetate 74.16
    2-(2-methoxypropoxy) propanol 95.21
    mesitylene 19.91
    ε-caprolactone 127.25
    p-cymene 31.3
    epichlorohydrin 159.24
    1,1,1-trichloroethane 100.89
    2-aminoethanol 87.14
    morpholine-4-carbaldehyde 239.64
    sulfolane 320.77
    2,2,4-trimethylpentane 8.34
    2-methyltetrahydrofuran 110.2
    n-hexyl acetate 96.87
    isooctane 6.06
    2-(2-butoxyethoxy)ethanol 129.1
    sec-butyl acetate 43.65
    tert-butyl acetate 57.98
    decalin 11.38
    glycerin 94.11
    diglyme 256.81
    acrylic acid 168.09
    isopropyl myristate 42.77
    n-butyric acid 107.11
    acetyl acetate 66.45
    di(2-ethylhexyl) phthalate 54.77
    ethyl propionate 45.28
    nitromethane 357.35
    1,2-diethoxyethane 100.44
    benzonitrile 118.71
    trioctyl phosphate 40.79
    1-bromopropane 44.97
    gamma-valerolactone 228.48
    n-decanol 37.36
    triethyl phosphate 43.02
    4-methyl-2-pentanol 28.07
    propionitrile 69.21
    vinylene carbonate 152.13
    1,1,2-trichlorotrifluoroethane 207.89
    DMS 85.69
    cumene 24.74
    2-octanol 42.77
    2-hexanone 74.78
    octyl acetate 55.12
    limonene 41.6
    1,2-dimethoxyethane 142.74
    ethyl orthosilicate 41.52
    tributyl phosphate 46.91
    diacetone alcohol 72.92
    N,N-dimethylaniline 62.49
    acrylonitrile 116.35
    aniline 67.3
    1,3-propanediol 86.1
    bromobenzene 68.39
    dibromomethane 108.33
    1,1,2,2-tetrachloroethane 181.99
    2-methyl-cyclohexyl acetate 66.93
    tetrabutyl urea 62.69
    diisobutyl methanol 32.64
    2-phenylethanol 71.73
    styrene 34.64
    dioctyl adipate 68.92
    dimethyl sulfate 98.23
    ethyl butyrate 66.0
    methyl lactate 58.96
    butyl lactate 74.22
    diethyl carbonate 51.47
    propanediol butyl ether 107.87
    triethyl orthoformate 54.51
    p-tert-butyltoluene 29.0
    methyl 4-tert-butylbenzoate 101.23
    morpholine 128.42
    tert-butylamine 47.81
    n-dodecanol 30.72
    dimethoxymethane 90.48
    ethylene carbonate 106.77
    cyrene 106.82
    2-ethoxyethyl acetate 104.75
    2-ethylhexyl acetate 64.16
    1,2,4-trichlorobenzene 123.03
    4-methylpyridine 127.3
    dibutyl ether 53.04
    2,6-dimethyl-4-heptanol 32.64
    DEF 92.02
    dimethyl isosorbide 142.78
    tetrachloroethylene 164.19
    eugenol 113.11
    triacetin 131.58
    span 80 101.75
    1,4-butanediol 56.64
    1,1-dichloroethane 83.07
    2-methyl-1-pentanol 47.98
    methyl formate 135.11
    2-methyl-1-butanol 47.68
    n-decane 11.78
    butyronitrile 66.16
    3,7-dimethyl-1-octanol 47.4
    1-chlorooctane 38.97
    1-chlorotetradecane 18.08
    n-nonane 11.77
    undecane 9.26
    tert-butylcyclohexane 11.51
    cyclooctane 5.98
    cyclopentanol 79.67
    tetrahydropyran 85.62
    tert-amyl methyl ether 40.8
    2,5,8-trioxanonane 174.13
    1-hexene 28.65
    2-isopropoxyethanol 74.48
    2,2,2-trifluoroethanol 141.05
    methyl butyrate 71.1

    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