2-Methylbutyl isothiocyanate

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  • Identifiers

    CAS number
    4404-51-7

    Molecular formula
    C6H11NS

    SMILES
    CCC(C)CN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 88.98%
    Pungent 81.42%
    Radish 75.06%
    Vegetable 49.69%
    Cabbage 33.36%
    Sweet 32.6%
    Metallic 27.83%
    Fatty 27.59%
    Sulfurous 27.35%
    Tomato 25.85%

     

    Flavor
    Green 80.68%
    Earthy 26.91%
    Spicy 26.9%
    Herbal 26.48%
    Vegetable 25.8%
    Citrus 24.85%
    Pungent 22.97%
    Woody 21.6%
    Sharp 21.6%
    Fruity 21.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.47 (weak base)

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point

    • 64.94 ˚C est.

  • Synonyms

    • 2-Methylbutyl isothiocyanate
    • 4404-51-7
    • RefChem:88277
    • 641-325-3
    • MKWQGOSIKKPMLW-UHFFFAOYSA-N
    • 1-Isothiocyanato-2-methylbutane
    • 2-METHYLBUTylisoTHIOCYANATE
    • MFCD00060414
    • 2-Methylbutylisothiocyanat
    • 2-methylbutanisothiocyanate
    • SCHEMBL3123999
    • 1-isothiocyanato-2-methyl-butane
    • DTXSID80963164
    • 1-Isothiocyanato-2-methylbutane #
    • STR04869
    • SBB085743
    • AKOS009157805
    • DB-021380
    • EN300-2510161
    • 4736-57-6
    • 4404-51-7

  • Applications

    2-Methylbutyl isothiocyanate (CAS 4404-51-7) is used primarily as a reactive intermediate in organic synthesis, enabling the preparation of thiourea/urea derivatives and other heterocyclic compounds for pharmaceutical and agrochemical R&D; it is also explored as an odorant or fragrance ingredient in perfumery and personal care products, and may serve as a flavor/odorant intermediate in the flavor industry; in the broader chemical sector it is considered a building block for specialty chemicals, including polymer and coating formulations where thiourea-type linkages or functionalized scaffolds are desired; its use is typically confined to research, development, and formulation work and is subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.42
    methanol 70.88
    isopropanol 132.17
    water 0.06
    ethyl acetate 276.73
    n-propanol 122.57
    acetone 495.93
    n-butanol 135.47
    acetonitrile 260.33
    DMF 322.29
    toluene 324.34
    isobutanol 100.24
    1,4-dioxane 478.91
    methyl acetate 315.04
    THF 806.79
    2-butanone 430.35
    n-pentanol 119.56
    sec-butanol 142.82
    n-hexane 46.15
    ethylene glycol 19.16
    NMP 289.33
    cyclohexane 135.83
    DMSO 483.75
    n-butyl acetate 371.23
    n-octanol 102.62
    chloroform 1350.42
    n-propyl acetate 249.92
    acetic acid 226.35
    dichloromethane 1049.02
    cyclohexanone 566.13
    propylene glycol 48.73
    isopropyl acetate 164.27
    DMAc 279.88
    2-ethoxyethanol 149.93
    isopentanol 133.4
    n-heptane 50.68
    ethyl formate 181.17
    1,2-dichloroethane 612.61
    n-hexanol 157.54
    2-methoxyethanol 191.58
    isobutyl acetate 150.33
    tetrachloromethane 200.5
    n-pentyl acetate 172.74
    transcutol 783.74
    n-heptanol 86.6
    ethylbenzene 157.95
    MIBK 158.66
    2-propoxyethanol 192.73
    tert-butanol 199.27
    MTBE 235.47
    2-butoxyethanol 144.07
    propionic acid 138.64
    o-xylene 162.03
    formic acid 31.83
    diethyl ether 205.43
    m-xylene 167.75
    p-xylene 230.52
    chlorobenzene 444.92
    dimethyl carbonate 79.03
    n-octane 21.68
    formamide 64.89
    cyclopentanone 607.29
    2-pentanone 284.59
    anisole 286.64
    cyclopentyl methyl ether 275.74
    gamma-butyrolactone 465.49
    1-methoxy-2-propanol 157.57
    pyridine 773.9
    3-pentanone 209.54
    furfural 581.11
    n-dodecane 16.84
    diethylene glycol 114.36
    diisopropyl ether 73.52
    tert-amyl alcohol 167.49
    acetylacetone 347.65
    n-hexadecane 20.11
    acetophenone 290.99
    methyl propionate 178.89
    isopentyl acetate 299.88
    trichloroethylene 1516.41
    n-nonanol 90.65
    cyclohexanol 177.02
    benzyl alcohol 196.41
    2-ethylhexanol 136.97
    isooctanol 72.97
    dipropyl ether 167.87
    1,2-dichlorobenzene 364.46
    ethyl lactate 83.96
    propylene carbonate 291.32
    n-methylformamide 123.28
    2-pentanol 111.38
    n-pentane 39.15
    1-propoxy-2-propanol 190.7
    1-methoxy-2-propyl acetate 240.02
    2-(2-methoxypropoxy) propanol 188.24
    mesitylene 101.03
    ε-caprolactone 374.96
    p-cymene 109.48
    epichlorohydrin 671.67
    1,1,1-trichloroethane 751.16
    2-aminoethanol 47.88
    morpholine-4-carbaldehyde 330.56
    sulfolane 501.37
    2,2,4-trimethylpentane 24.48
    2-methyltetrahydrofuran 522.43
    n-hexyl acetate 235.22
    isooctane 19.82
    2-(2-butoxyethoxy)ethanol 240.87
    sec-butyl acetate 158.82
    tert-butyl acetate 188.19
    decalin 47.16
    glycerin 56.33
    diglyme 515.79
    acrylic acid 128.88
    isopropyl myristate 99.15
    n-butyric acid 213.01
    acetyl acetate 219.96
    di(2-ethylhexyl) phthalate 94.13
    ethyl propionate 169.21
    nitromethane 393.82
    1,2-diethoxyethane 330.0
    benzonitrile 358.2
    trioctyl phosphate 62.77
    1-bromopropane 361.54
    gamma-valerolactone 540.05
    n-decanol 67.65
    triethyl phosphate 96.91
    4-methyl-2-pentanol 72.96
    propionitrile 199.16
    vinylene carbonate 272.23
    1,1,2-trichlorotrifluoroethane 393.7
    DMS 171.71
    cumene 92.98
    2-octanol 69.16
    2-hexanone 287.95
    octyl acetate 118.73
    limonene 161.69
    1,2-dimethoxyethane 384.06
    ethyl orthosilicate 96.32
    tributyl phosphate 85.03
    diacetone alcohol 195.56
    N,N-dimethylaniline 163.03
    acrylonitrile 261.71
    aniline 258.44
    1,3-propanediol 84.49
    bromobenzene 555.67
    dibromomethane 756.49
    1,1,2,2-tetrachloroethane 1061.05
    2-methyl-cyclohexyl acetate 189.6
    tetrabutyl urea 112.13
    diisobutyl methanol 91.94
    2-phenylethanol 209.65
    styrene 231.3
    dioctyl adipate 156.79
    dimethyl sulfate 126.36
    ethyl butyrate 230.66
    methyl lactate 75.98
    butyl lactate 125.13
    diethyl carbonate 149.52
    propanediol butyl ether 146.51
    triethyl orthoformate 153.58
    p-tert-butyltoluene 108.05
    methyl 4-tert-butylbenzoate 173.02
    morpholine 489.25
    tert-butylamine 149.54
    n-dodecanol 54.15
    dimethoxymethane 182.83
    ethylene carbonate 196.68
    cyrene 152.78
    2-ethoxyethyl acetate 229.38
    2-ethylhexyl acetate 256.28
    1,2,4-trichlorobenzene 437.3
    4-methylpyridine 651.45
    dibutyl ether 194.35
    2,6-dimethyl-4-heptanol 91.94
    DEF 215.86
    dimethyl isosorbide 309.98
    tetrachloroethylene 594.14
    eugenol 176.15
    triacetin 223.81
    span 80 179.16
    1,4-butanediol 45.22
    1,1-dichloroethane 665.83
    2-methyl-1-pentanol 124.81
    methyl formate 122.42
    2-methyl-1-butanol 114.42
    n-decane 28.18
    butyronitrile 233.18
    3,7-dimethyl-1-octanol 115.24
    1-chlorooctane 114.31
    1-chlorotetradecane 45.36
    n-nonane 29.26
    undecane 20.99
    tert-butylcyclohexane 36.48
    cyclooctane 40.67
    cyclopentanol 190.41
    tetrahydropyran 551.38
    tert-amyl methyl ether 158.82
    2,5,8-trioxanonane 345.15
    1-hexene 160.02
    2-isopropoxyethanol 121.85
    2,2,2-trifluoroethanol 62.85
    methyl butyrate 251.91

    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