2-Butene, 1-isothiocyanato-

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  • Identifiers

    CAS number
    2253-93-2

    Molecular formula
    C5H7NS

    SMILES
    CC=CCN=C=S

  • Odor profile

    Fragrance
    Pungent 87.22%
    Radish 77.94%
    Green 66.54%
    Sulfurous 44.18%
    Vegetable 43.1%
    Alliaceous 39.8%
    Garlic 38.73%
    Cabbage 35.96%
    Onion 34.22%
    Metallic 27.72%

     

    Flavor
    Pungent 59.39%
    Mustard 50.76%
    Horseradish 47.78%
    Bitter 39.95%
    Garlic 35.18%
    Sulfur 32.7%
    Green 32.66%
    Spicy 25.55%
    Strong 25.4%
    Nutty 25.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.1 (weak base)

    Molecular weight
    113.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 62.91 ˚C est.

  • Synonyms

    • 2-Butene, 1-isothiocyanato-
    • 2253-93-2
    • DTXSID50337732
    • crotylisothiocyanate
    • DTXCID30288819
    • UGEDVXMHNFVZKR-UHFFFAOYSA-N

  • Applications

    2-Butene, 1-isothiocyanato- (CAS number: 2253-93-2) is primarily used as an organic synthesis intermediate to prepare thiourea derivatives and isothiocyanate-building blocks for polymers; in industry it often serves as a functional monomer or reactive linker to promote crosslinking and bonding in polymer, coating, and ink systems; it is also used as a precursor for adhesive formulations and specialty polymers, and may be evaluated for pharmaceutical and agrochemical synthesis under local regulations; additionally, the isothiocyanato group enables surface modification of polymers and advanced plastics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 55.67
    methanol 41.8
    isopropanol 44.81
    water 0.08
    ethyl acetate 113.37
    n-propanol 47.14
    acetone 300.52
    n-butanol 46.29
    acetonitrile 148.55
    DMF 302.3
    toluene 132.66
    isobutanol 36.18
    1,4-dioxane 264.85
    methyl acetate 142.96
    THF 369.1
    2-butanone 181.67
    n-pentanol 42.61
    sec-butanol 47.23
    n-hexane 18.56
    ethylene glycol 13.71
    NMP 275.95
    cyclohexane 72.12
    DMSO 522.18
    n-butyl acetate 127.79
    n-octanol 40.12
    chloroform 668.0
    n-propyl acetate 97.76
    acetic acid 144.99
    dichloromethane 576.62
    cyclohexanone 246.18
    propylene glycol 23.73
    isopropyl acetate 64.81
    DMAc 236.02
    2-ethoxyethanol 75.99
    isopentanol 41.47
    n-heptane 22.14
    ethyl formate 83.1
    1,2-dichloroethane 352.7
    n-hexanol 52.2
    2-methoxyethanol 105.7
    isobutyl acetate 60.37
    tetrachloromethane 97.76
    n-pentyl acetate 69.03
    transcutol 418.54
    n-heptanol 30.02
    ethylbenzene 63.76
    MIBK 63.24
    2-propoxyethanol 88.14
    tert-butanol 72.9
    MTBE 83.64
    2-butoxyethanol 60.39
    propionic acid 63.16
    o-xylene 73.23
    formic acid 24.32
    diethyl ether 99.23
    m-xylene 68.05
    p-xylene 90.16
    chlorobenzene 219.77
    dimethyl carbonate 51.73
    n-octane 8.8
    formamide 54.27
    cyclopentanone 321.51
    2-pentanone 113.71
    anisole 134.04
    cyclopentyl methyl ether 129.29
    gamma-butyrolactone 258.7
    1-methoxy-2-propanol 82.09
    pyridine 415.8
    3-pentanone 103.99
    furfural 319.54
    n-dodecane 7.92
    diethylene glycol 68.36
    diisopropyl ether 30.49
    tert-amyl alcohol 58.41
    acetylacetone 180.53
    n-hexadecane 9.29
    acetophenone 131.29
    methyl propionate 85.95
    isopentyl acetate 99.42
    trichloroethylene 763.35
    n-nonanol 38.64
    cyclohexanol 69.19
    benzyl alcohol 90.06
    2-ethylhexanol 48.67
    isooctanol 27.26
    dipropyl ether 79.71
    1,2-dichlorobenzene 179.58
    ethyl lactate 41.6
    propylene carbonate 138.85
    n-methylformamide 91.06
    2-pentanol 36.75
    n-pentane 17.44
    1-propoxy-2-propanol 82.61
    1-methoxy-2-propyl acetate 110.58
    2-(2-methoxypropoxy) propanol 103.21
    mesitylene 44.04
    ε-caprolactone 149.39
    p-cymene 44.26
    epichlorohydrin 335.95
    1,1,1-trichloroethane 363.82
    2-aminoethanol 27.17
    morpholine-4-carbaldehyde 236.07
    sulfolane 342.49
    2,2,4-trimethylpentane 9.57
    2-methyltetrahydrofuran 221.09
    n-hexyl acetate 96.53
    isooctane 7.39
    2-(2-butoxyethoxy)ethanol 124.08
    sec-butyl acetate 60.13
    tert-butyl acetate 79.88
    decalin 22.12
    glycerin 34.09
    diglyme 272.49
    acrylic acid 72.47
    isopropyl myristate 46.7
    n-butyric acid 81.42
    acetyl acetate 113.66
    di(2-ethylhexyl) phthalate 49.26
    ethyl propionate 71.82
    nitromethane 287.3
    1,2-diethoxyethane 158.86
    benzonitrile 153.1
    trioctyl phosphate 31.64
    1-bromopropane 175.99
    gamma-valerolactone 281.59
    n-decanol 30.89
    triethyl phosphate 51.98
    4-methyl-2-pentanol 25.47
    propionitrile 87.94
    vinylene carbonate 136.16
    1,1,2-trichlorotrifluoroethane 245.4
    DMS 97.44
    cumene 37.91
    2-octanol 24.24
    2-hexanone 110.17
    octyl acetate 56.47
    limonene 69.69
    1,2-dimethoxyethane 203.29
    ethyl orthosilicate 49.55
    tributyl phosphate 42.63
    diacetone alcohol 87.49
    N,N-dimethylaniline 92.97
    acrylonitrile 130.81
    aniline 127.18
    1,3-propanediol 38.44
    bromobenzene 275.9
    dibromomethane 400.51
    1,1,2,2-tetrachloroethane 538.3
    2-methyl-cyclohexyl acetate 85.81
    tetrabutyl urea 63.2
    diisobutyl methanol 35.59
    2-phenylethanol 87.31
    styrene 105.54
    dioctyl adipate 79.66
    dimethyl sulfate 110.74
    ethyl butyrate 94.71
    methyl lactate 47.53
    butyl lactate 54.62
    diethyl carbonate 70.51
    propanediol butyl ether 69.19
    triethyl orthoformate 70.03
    p-tert-butyltoluene 43.16
    methyl 4-tert-butylbenzoate 88.86
    morpholine 243.97
    tert-butylamine 50.38
    n-dodecanol 26.16
    dimethoxymethane 134.17
    ethylene carbonate 94.74
    cyrene 93.26
    2-ethoxyethyl acetate 105.33
    2-ethylhexyl acetate 85.29
    1,2,4-trichlorobenzene 227.99
    4-methylpyridine 291.61
    dibutyl ether 84.44
    2,6-dimethyl-4-heptanol 35.59
    DEF 123.89
    dimethyl isosorbide 175.82
    tetrachloroethylene 311.16
    eugenol 91.45
    triacetin 116.83
    span 80 95.06
    1,4-butanediol 20.93
    1,1-dichloroethane 308.95
    2-methyl-1-pentanol 41.78
    methyl formate 87.29
    2-methyl-1-butanol 39.37
    n-decane 11.93
    butyronitrile 85.65
    3,7-dimethyl-1-octanol 47.77
    1-chlorooctane 47.24
    1-chlorotetradecane 21.73
    n-nonane 11.58
    undecane 9.31
    tert-butylcyclohexane 15.14
    cyclooctane 18.73
    cyclopentanol 77.65
    tetrahydropyran 247.86
    tert-amyl methyl ether 63.15
    2,5,8-trioxanonane 202.83
    1-hexene 54.3
    2-isopropoxyethanol 57.85
    2,2,2-trifluoroethanol 43.87
    methyl butyrate 102.82

    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