Crotonyl isothiocyanate

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  • Identifiers

    CAS number
    60034-28-8

    Molecular formula
    C5H5NOS

    SMILES
    C/C=C/C(=O)N=C=S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 70.65%
    Radish 49.65%
    Sulfurous 42.46%
    Spicy 38.96%
    Alliaceous 38.1%
    Onion 36.57%
    Garlic 35.27%
    Burnt 32.03%
    Sharp 29.95%
    Sweet 29.48%

     

    Flavor
    Mustard 34.92%
    Nutty 32.38%
    Pungent 31.94%
    Odorless 31.28%
    Bitter 27.34%
    Sulfur 24.75%
    Formyl 22.58%
    Horseradish 21.69%
    Nitrile 21.63%
    Matches 21.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.96 (weak base)

    Molecular weight
    127.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    178°C

    Flash point

    • 68.13 ˚C est.

  • Synonyms

    • Crotonyl isothiocyanate
    • 60034-28-8
    • RefChem:128562
    • Crotonyl isothiocyanic acid
    • GGYYXENTGJDZTN-NSCUHMNNSA-N
    • (E)-but-2-enoyl isothiocyanate
    • MFCD08461770
    • (2E)-2-Butenoyl isothiocyanate
    • 2-Butenoylisothiocyanate
    • 32786-19-9
    • SCHEMBL31703784
    • (2E)-2-Butenoyl isothiocyanate #
    • AKOS006343975
    • 60034-28-8

  • Applications

    Crotonyl isothiocyanate (CAS 60034-28-8) is primarily used as a reactive building block in organic synthesis. In practice it is employed to install the crotonyl isothiocyanate functionality onto amine substrates to give thiourea derivatives, which serve as intermediates in medicinal chemistry and crop-protection research. It is also used as a versatile precursor to prepare crotonyl-substituted thiourea compounds that are explored in pharmaceutical and agrochemical development. In polymer and materials science, it can serve as a functional handle for covalent modification of polymers or coatings with isothiocyanate groups. Use in any formulation or process is subject to local regulations and formulation limits, and should be conducted under appropriate safety controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.42
    methanol 48.41
    isopropanol 33.86
    water 0.16
    ethyl acetate 87.01
    n-propanol 34.64
    acetone 189.62
    n-butanol 38.37
    acetonitrile 107.82
    DMF 443.08
    toluene 60.14
    isobutanol 28.08
    1,4-dioxane 116.95
    methyl acetate 109.1
    THF 219.85
    2-butanone 121.78
    n-pentanol 40.42
    sec-butanol 35.57
    n-hexane 9.76
    ethylene glycol 14.71
    NMP 359.94
    cyclohexane 17.53
    DMSO 443.01
    n-butyl acetate 74.39
    n-octanol 29.38
    chloroform 287.38
    n-propyl acetate 75.17
    acetic acid 148.13
    dichloromethane 293.67
    cyclohexanone 181.37
    propylene glycol 19.94
    isopropyl acetate 52.29
    DMAc 308.94
    2-ethoxyethanol 67.84
    isopentanol 36.11
    n-heptane 7.35
    ethyl formate 75.57
    1,2-dichloroethane 185.81
    n-hexanol 38.53
    2-methoxyethanol 103.5
    isobutyl acetate 42.19
    tetrachloromethane 24.26
    n-pentyl acetate 56.16
    transcutol 241.77
    n-heptanol 21.7
    ethylbenzene 37.2
    MIBK 56.53
    2-propoxyethanol 71.67
    tert-butanol 43.39
    MTBE 46.36
    2-butoxyethanol 49.38
    propionic acid 60.27
    o-xylene 38.85
    formic acid 43.35
    diethyl ether 52.55
    m-xylene 39.23
    p-xylene 48.76
    chlorobenzene 124.63
    dimethyl carbonate 54.53
    n-octane 4.08
    formamide 82.68
    cyclopentanone 234.15
    2-pentanone 94.78
    anisole 92.02
    cyclopentyl methyl ether 87.52
    gamma-butyrolactone 235.65
    1-methoxy-2-propanol 78.95
    pyridine 208.51
    3-pentanone 74.08
    furfural 305.02
    n-dodecane 4.56
    diethylene glycol 58.48
    diisopropyl ether 18.7
    tert-amyl alcohol 39.95
    acetylacetone 145.74
    n-hexadecane 5.2
    acetophenone 111.3
    methyl propionate 84.88
    isopentyl acetate 59.94
    trichloroethylene 460.9
    n-nonanol 26.92
    cyclohexanol 49.77
    benzyl alcohol 72.85
    2-ethylhexanol 30.8
    isooctanol 19.41
    dipropyl ether 35.87
    1,2-dichlorobenzene 115.18
    ethyl lactate 42.89
    propylene carbonate 134.88
    n-methylformamide 119.28
    2-pentanol 30.86
    n-pentane 8.45
    1-propoxy-2-propanol 58.12
    1-methoxy-2-propyl acetate 75.99
    2-(2-methoxypropoxy) propanol 75.55
    mesitylene 25.13
    ε-caprolactone 137.89
    p-cymene 23.15
    epichlorohydrin 260.35
    1,1,1-trichloroethane 141.09
    2-aminoethanol 27.77
    morpholine-4-carbaldehyde 250.73
    sulfolane 337.11
    2,2,4-trimethylpentane 5.19
    2-methyltetrahydrofuran 135.87
    n-hexyl acetate 80.48
    isooctane 3.81
    2-(2-butoxyethoxy)ethanol 94.05
    sec-butyl acetate 46.03
    tert-butyl acetate 60.26
    decalin 10.49
    glycerin 32.11
    diglyme 175.66
    acrylic acid 82.27
    isopropyl myristate 33.93
    n-butyric acid 74.48
    acetyl acetate 81.91
    di(2-ethylhexyl) phthalate 38.09
    ethyl propionate 61.39
    nitromethane 304.73
    1,2-diethoxyethane 79.24
    benzonitrile 117.46
    trioctyl phosphate 26.4
    1-bromopropane 84.51
    gamma-valerolactone 259.33
    n-decanol 22.23
    triethyl phosphate 35.13
    4-methyl-2-pentanol 21.59
    propionitrile 57.59
    vinylene carbonate 133.48
    1,1,2-trichlorotrifluoroethane 188.8
    DMS 82.44
    cumene 25.19
    2-octanol 19.14
    2-hexanone 85.33
    octyl acetate 42.89
    limonene 34.26
    1,2-dimethoxyethane 156.18
    ethyl orthosilicate 31.87
    tributyl phosphate 35.81
    diacetone alcohol 76.47
    N,N-dimethylaniline 67.82
    acrylonitrile 107.48
    aniline 78.76
    1,3-propanediol 37.0
    bromobenzene 136.53
    dibromomethane 184.67
    1,1,2,2-tetrachloroethane 290.11
    2-methyl-cyclohexyl acetate 54.01
    tetrabutyl urea 53.6
    diisobutyl methanol 20.8
    2-phenylethanol 63.49
    styrene 58.55
    dioctyl adipate 55.05
    dimethyl sulfate 115.11
    ethyl butyrate 56.7
    methyl lactate 53.76
    butyl lactate 50.82
    diethyl carbonate 43.78
    propanediol butyl ether 63.02
    triethyl orthoformate 41.14
    p-tert-butyltoluene 23.06
    methyl 4-tert-butylbenzoate 68.33
    morpholine 140.49
    tert-butylamine 27.87
    n-dodecanol 19.02
    dimethoxymethane 120.7
    ethylene carbonate 85.28
    cyrene 86.17
    2-ethoxyethyl acetate 80.4
    2-ethylhexyl acetate 49.98
    1,2,4-trichlorobenzene 152.06
    4-methylpyridine 196.55
    dibutyl ether 47.14
    2,6-dimethyl-4-heptanol 20.8
    DEF 127.55
    dimethyl isosorbide 120.38
    tetrachloroethylene 145.68
    eugenol 81.3
    triacetin 87.62
    span 80 70.18
    1,4-butanediol 21.28
    1,1-dichloroethane 151.43
    2-methyl-1-pentanol 40.62
    methyl formate 114.27
    2-methyl-1-butanol 34.46
    n-decane 6.28
    butyronitrile 65.07
    3,7-dimethyl-1-octanol 31.06
    1-chlorooctane 27.14
    1-chlorotetradecane 13.56
    n-nonane 5.87
    undecane 5.23
    tert-butylcyclohexane 7.96
    cyclooctane 5.93
    cyclopentanol 58.71
    tetrahydropyran 112.57
    tert-amyl methyl ether 44.6
    2,5,8-trioxanonane 132.61
    1-hexene 34.01
    2-isopropoxyethanol 47.47
    2,2,2-trifluoroethanol 50.06
    methyl butyrate 93.92

    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