Acetyl isothiocyanate

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  • Identifiers

    CAS number
    13250-46-9

    Molecular formula
    C3H3NOS

    SMILES
    CC(=O)N=C=S

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 69.65%
    Radish 47.88%
    Sulfurous 47.71%
    Alliaceous 39.23%
    Garlic 38.03%
    Onion 33.71%
    Odorless 32.97%
    Burnt 32.4%
    Sharp 31.58%
    Cabbage 27.76%

     

    Flavor
    Mustard 45.37%
    Pungent 43.6%
    Sulfur 33.13%
    Odorless 32.52%
    Garlic 26.73%
    Vinegar 25.03%
    Bitter 24.99%
    Nutty 24.76%
    Formyl 24.42%
    Horseradish 24.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.59 (weak base)

    Molecular weight
    101.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point

    • 40.41 ˚C est.

  • Synonyms

    • Acetyl isothiocyanate
    • 13250-46-9
    • Aitc cpd
    • DTXSID80157602
    • RefChem:109063
    • DTXCID9080093
    • 629-021-9
    • ACETylisoTHIOCYANATE
    • ethanecarbonyl isothiocyanate
    • ethanoyl isothiocyanate
    • SCHEMBL572191
    • MFCD01862831
    • AKOS009031352
    • Acetyl isothiocyanate, >=97.0% (GC)
    • SY249832
    • EN300-04690
    • 13250-46-9

  • Applications

    Acetyl isothiocyanate (CAS 13250-46-9) is primarily used as an intermediate in organic synthesis to access thiourea derivatives and heterocycles containing the isothiocyanate moiety. It is also employed as a building block in polymer and plastics chemistry to introduce thiourea linkages and functional groups, supporting coatings and adhesive formulations. In medicinal chemistry research, it serves as a reactive intermediate for exploring thiourea-containing scaffolds and related derivatives. The reagent can be used for surface functionalization and coating formulation through reactions with amines or other functional groups to modify substrates. In industrial manufacturing, it is considered a versatile precursor for subsequent transformations in organic synthesis, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.81
    methanol 15.61
    isopropanol 7.42
    water 1.47
    ethyl acetate 31.91
    n-propanol 7.69
    acetone 57.23
    n-butanol 7.01
    acetonitrile 36.98
    DMF 152.56
    toluene 14.91
    isobutanol 6.33
    1,4-dioxane 57.23
    methyl acetate 41.87
    THF 55.91
    2-butanone 30.38
    n-pentanol 6.31
    sec-butanol 6.49
    n-hexane 2.18
    ethylene glycol 9.93
    NMP 185.49
    cyclohexane 2.4
    DMSO 165.84
    n-butyl acetate 19.17
    n-octanol 6.71
    chloroform 35.61
    n-propyl acetate 18.52
    acetic acid 27.87
    dichloromethane 50.92
    cyclohexanone 38.17
    propylene glycol 6.98
    isopropyl acetate 19.73
    DMAc 169.16
    2-ethoxyethanol 25.09
    isopentanol 7.14
    n-heptane 1.93
    ethyl formate 27.75
    1,2-dichloroethane 39.14
    n-hexanol 6.59
    2-methoxyethanol 43.06
    isobutyl acetate 12.46
    tetrachloromethane 6.48
    n-pentyl acetate 13.07
    transcutol 70.55
    n-heptanol 4.28
    ethylbenzene 10.01
    MIBK 18.03
    2-propoxyethanol 27.18
    tert-butanol 11.17
    MTBE 16.27
    2-butoxyethanol 14.42
    propionic acid 14.87
    o-xylene 14.24
    formic acid 19.3
    diethyl ether 17.98
    m-xylene 12.98
    p-xylene 13.66
    chlorobenzene 22.76
    dimethyl carbonate 34.93
    n-octane 1.12
    formamide 33.05
    cyclopentanone 60.52
    2-pentanone 24.62
    anisole 33.63
    cyclopentyl methyl ether 27.72
    gamma-butyrolactone 80.51
    1-methoxy-2-propanol 28.87
    pyridine 39.81
    3-pentanone 24.01
    furfural 114.53
    n-dodecane 1.48
    diethylene glycol 31.07
    diisopropyl ether 7.68
    tert-amyl alcohol 9.58
    acetylacetone 60.93
    n-hexadecane 1.71
    acetophenone 35.4
    methyl propionate 33.09
    isopentyl acetate 17.85
    trichloroethylene 66.39
    n-nonanol 6.78
    cyclohexanol 8.08
    benzyl alcohol 18.89
    2-ethylhexanol 6.83
    isooctanol 4.27
    dipropyl ether 12.4
    1,2-dichlorobenzene 27.84
    ethyl lactate 15.27
    propylene carbonate 41.52
    n-methylformamide 42.37
    2-pentanol 5.11
    n-pentane 1.65
    1-propoxy-2-propanol 19.66
    1-methoxy-2-propyl acetate 31.91
    2-(2-methoxypropoxy) propanol 34.71
    mesitylene 9.93
    ε-caprolactone 37.81
    p-cymene 8.42
    epichlorohydrin 76.38
    1,1,1-trichloroethane 29.28
    2-aminoethanol 10.68
    morpholine-4-carbaldehyde 144.61
    sulfolane 113.9
    2,2,4-trimethylpentane 1.58
    2-methyltetrahydrofuran 33.39
    n-hexyl acetate 19.47
    isooctane 1.06
    2-(2-butoxyethoxy)ethanol 32.19
    sec-butyl acetate 13.29
    tert-butyl acetate 23.55
    decalin 3.36
    glycerin 16.72
    diglyme 64.07
    acrylic acid 20.88
    isopropyl myristate 11.8
    n-butyric acid 15.41
    acetyl acetate 35.52
    di(2-ethylhexyl) phthalate 16.05
    ethyl propionate 22.36
    nitromethane 114.26
    1,2-diethoxyethane 26.7
    benzonitrile 27.75
    trioctyl phosphate 9.33
    1-bromopropane 14.48
    gamma-valerolactone 96.38
    n-decanol 5.99
    triethyl phosphate 17.3
    4-methyl-2-pentanol 4.49
    propionitrile 15.77
    vinylene carbonate 45.0
    1,1,2-trichlorotrifluoroethane 59.63
    DMS 36.21
    cumene 8.54
    2-octanol 3.77
    2-hexanone 18.07
    octyl acetate 14.22
    limonene 10.39
    1,2-dimethoxyethane 67.05
    ethyl orthosilicate 15.22
    tributyl phosphate 13.01
    diacetone alcohol 25.9
    N,N-dimethylaniline 29.22
    acrylonitrile 28.41
    aniline 17.13
    1,3-propanediol 12.66
    bromobenzene 23.66
    dibromomethane 27.65
    1,1,2,2-tetrachloroethane 47.22
    2-methyl-cyclohexyl acetate 19.31
    tetrabutyl urea 20.95
    diisobutyl methanol 5.66
    2-phenylethanol 16.94
    styrene 13.15
    dioctyl adipate 21.23
    dimethyl sulfate 90.19
    ethyl butyrate 19.37
    methyl lactate 24.38
    butyl lactate 12.83
    diethyl carbonate 17.39
    propanediol butyl ether 15.51
    triethyl orthoformate 17.36
    p-tert-butyltoluene 8.44
    methyl 4-tert-butylbenzoate 30.17
    morpholine 43.08
    tert-butylamine 6.82
    n-dodecanol 5.37
    dimethoxymethane 66.04
    ethylene carbonate 30.84
    cyrene 39.82
    2-ethoxyethyl acetate 26.52
    2-ethylhexyl acetate 15.75
    1,2,4-trichlorobenzene 37.34
    4-methylpyridine 45.32
    dibutyl ether 11.5
    2,6-dimethyl-4-heptanol 5.66
    DEF 47.49
    dimethyl isosorbide 66.44
    tetrachloroethylene 28.23
    eugenol 31.06
    triacetin 34.11
    span 80 22.85
    1,4-butanediol 7.02
    1,1-dichloroethane 25.29
    2-methyl-1-pentanol 7.02
    methyl formate 48.56
    2-methyl-1-butanol 6.69
    n-decane 1.87
    butyronitrile 14.31
    3,7-dimethyl-1-octanol 8.38
    1-chlorooctane 6.29
    1-chlorotetradecane 4.15
    n-nonane 1.71
    undecane 1.65
    tert-butylcyclohexane 2.87
    cyclooctane 1.37
    cyclopentanol 11.2
    tetrahydropyran 22.32
    tert-amyl methyl ether 16.22
    2,5,8-trioxanonane 56.32
    1-hexene 5.36
    2-isopropoxyethanol 17.38
    2,2,2-trifluoroethanol 20.36
    methyl butyrate 25.42

    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