Isobutyl isothiocyanate

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  • Identifiers

    CAS number
    591-82-2

    Molecular formula
    C5H9NS

    SMILES
    CC(C)CN=C=S

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Green 82.31%
    Pungent 82.3%
    Radish 74.05%
    Sweet 49.52%
    Vegetable 46.62%
    Cabbage 32.12%
    Sulfurous 27.53%
    Sharp 27.06%
    Alliaceous 27.03%
    Metallic 26.01%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.56 (weak base)

    Molecular weight
    115.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    169°C

    Flash point est.
    36.59 ˚C

    Solubility expt.

    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • Isobutyl isothiocyanate
    • 591-82-2
    • 1-Isothiocyanato-2-methylpropane
    • i-Butyl isothiocyanate
    • 2-Methylpropyl isothiocyanate
    • Propane, 1-isothiocyanato-2-methyl-
    • Isothiocyanic acid, isobutyl ester
    • 1-isothiocyanato-2-methyl-propane
    • EINECS 209-733-2
    • UNII-A498ZC6Z4F
    • BRN 1740371
    • A498ZC6Z4F
    • Isothiocyanic Acid Isobutyl Ester
    • CHEMBL3593941
    • NSDDRJXKROCWRZ-UHFFFAOYSA-
    • DTXSID10207846
    • 4-04-00-00653 (Beilstein Handbook Reference)
    • ISOBUTYL ISOTHIOCYANATE [FHFI]
    • 2-METHYL-1-PROPYL ISOTHIOCYANATE
    • Isobutylisothiocyanate
    • MFCD00022062
    • isobutyl-isothiocyanate
    • Isobutyl isothiocyanic acid
    • 2-methylpropylisothiocyanate
    • SCHEMBL841951
    • DTXCID60130337
    • 1-Isothiocyanato-2-methylpropane #
    • Isobutyl isothiocyanate, AldrichCPR
    • BBL027869
    • BDBM50104736
    • STK399808
    • AKOS000212504
    • DB-016590
    • Propane, 1-isothiocyanato-2-methyl-(9CI)
    • I0186
    • NS00022452
    • Propane, 1-isothiocyanato-2-methyl- (9CI)
    • EN300-18640
    • D91096
    • Q27273617
    • Z87001659

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.26
    methanol 16.44
    isopropanol 27.64
    water 0.04
    ethyl acetate 59.06
    n-propanol 30.61
    acetone 113.78
    n-butanol 33.88
    acetonitrile 40.63
    DMF 128.34
    toluene 69.95
    isobutanol 30.98
    1,4-dioxane 87.9
    methyl acetate 70.6
    THF 225.2
    2-butanone 113.63
    n-pentanol 35.14
    sec-butanol 38.02
    n-hexane 19.71
    ethylene glycol 8.74
    NMP 190.08
    cyclohexane 28.59
    DMSO 127.35
    n-butyl acetate 111.43
    n-octanol 49.36
    chloroform 260.59
    n-propyl acetate 62.21
    acetic acid 49.93
    dichloromethane 203.89
    cyclohexanone 173.41
    propylene glycol 19.11
    isopropyl acetate 49.52
    DMAc 135.32
    2-ethoxyethanol 44.3
    isopentanol 39.19
    n-heptane 25.25
    ethyl formate 41.17
    1,2-dichloroethane 131.29
    n-hexanol 62.52
    2-methoxyethanol 51.31
    isobutyl acetate 54.93
    tetrachloromethane 38.54
    n-pentyl acetate 70.2
    transcutol 179.6
    n-heptanol 39.73
    ethylbenzene 53.61
    MIBK 66.27
    2-propoxyethanol 73.17
    tert-butanol 49.93
    MTBE 71.96
    2-butoxyethanol 61.86
    propionic acid 41.16
    o-xylene 62.42
    formic acid 8.43
    diethyl ether 43.58
    m-xylene 60.22
    p-xylene 75.33
    chlorobenzene 109.8
    dimethyl carbonate 26.94
    n-octane 12.79
    formamide 12.03
    cyclopentanone 236.55
    2-pentanone 85.04
    anisole 86.1
    cyclopentyl methyl ether 102.56
    gamma-butyrolactone 175.82
    1-methoxy-2-propanol 54.16
    pyridine 130.36
    3-pentanone 73.6
    furfural 188.04
    n-dodecane 11.42
    diethylene glycol 47.37
    diisopropyl ether 26.99
    tert-amyl alcohol 54.1
    acetylacetone 103.92
    n-hexadecane 13.05
    acetophenone 103.82
    methyl propionate 55.83
    isopentyl acetate 111.96
    trichloroethylene 314.42
    n-nonanol 46.36
    cyclohexanol 56.66
    benzyl alcohol 62.51
    2-ethylhexanol 64.67
    isooctanol 37.28
    dipropyl ether 65.1
    1,2-dichlorobenzene 112.03
    ethyl lactate 40.58
    propylene carbonate 115.74
    n-methylformamide 33.14
    2-pentanol 32.97
    n-pentane 14.71
    1-propoxy-2-propanol 79.54
    1-methoxy-2-propyl acetate 91.86
    2-(2-methoxypropoxy) propanol 94.87
    mesitylene 42.94
    ε-caprolactone 129.97
    p-cymene 60.7
    epichlorohydrin 193.08
    1,1,1-trichloroethane 163.99
    2-aminoethanol 16.48
    morpholine-4-carbaldehyde 137.43
    sulfolane 267.39
    2,2,4-trimethylpentane 13.97
    2-methyltetrahydrofuran 149.93
    n-hexyl acetate 103.41
    isooctane 10.75
    2-(2-butoxyethoxy)ethanol 99.65
    sec-butyl acetate 53.03
    tert-butyl acetate 71.5
    decalin 22.76
    glycerin 25.16
    diglyme 160.74
    acrylic acid 43.19
    isopropyl myristate 57.15
    n-butyric acid 58.27
    acetyl acetate 50.29
    di(2-ethylhexyl) phthalate 58.07
    ethyl propionate 52.4
    nitromethane 77.92
    1,2-diethoxyethane 85.68
    benzonitrile 100.6
    trioctyl phosphate 41.48
    1-bromopropane 89.47
    gamma-valerolactone 190.56
    n-decanol 38.5
    triethyl phosphate 49.87
    4-methyl-2-pentanol 28.42
    propionitrile 44.14
    vinylene carbonate 95.51
    1,1,2-trichlorotrifluoroethane 136.46
    DMS 73.06
    cumene 44.54
    2-octanol 35.8
    2-hexanone 95.5
    octyl acetate 67.31
    limonene 85.6
    1,2-dimethoxyethane 100.18
    ethyl orthosilicate 47.86
    tributyl phosphate 49.29
    diacetone alcohol 84.88
    N,N-dimethylaniline 74.99
    acrylonitrile 58.14
    aniline 64.13
    1,3-propanediol 23.44
    bromobenzene 129.7
    dibromomethane 156.67
    1,1,2,2-tetrachloroethane 256.63
    2-methyl-cyclohexyl acetate 97.69
    tetrabutyl urea 68.43
    diisobutyl methanol 47.92
    2-phenylethanol 82.95
    styrene 64.18
    dioctyl adipate 84.21
    dimethyl sulfate 54.18
    ethyl butyrate 77.41
    methyl lactate 39.42
    butyl lactate 64.3
    diethyl carbonate 54.16
    propanediol butyl ether 72.24
    triethyl orthoformate 61.13
    p-tert-butyltoluene 60.31
    methyl 4-tert-butylbenzoate 98.0
    morpholine 92.93
    tert-butylamine 37.2
    n-dodecanol 33.89
    dimethoxymethane 58.19
    ethylene carbonate 65.88
    cyrene 96.69
    2-ethoxyethyl acetate 76.92
    2-ethylhexyl acetate 100.54
    1,2,4-trichlorobenzene 151.07
    4-methylpyridine 132.62
    dibutyl ether 70.27
    2,6-dimethyl-4-heptanol 47.92
    DEF 76.94
    dimethyl isosorbide 158.39
    tetrachloroethylene 138.05
    eugenol 93.91
    triacetin 99.72
    span 80 95.33
    1,4-butanediol 17.1
    1,1-dichloroethane 136.18
    2-methyl-1-pentanol 43.75
    methyl formate 36.59
    2-methyl-1-butanol 39.11
    n-decane 16.94
    butyronitrile 52.25
    3,7-dimethyl-1-octanol 59.63
    1-chlorooctane 58.03
    1-chlorotetradecane 29.01
    n-nonane 16.96
    undecane 13.44
    tert-butylcyclohexane 22.13
    cyclooctane 14.06
    cyclopentanol 66.76
    tetrahydropyran 106.59
    tert-amyl methyl ether 65.31
    2,5,8-trioxanonane 132.81
    1-hexene 50.5
    2-isopropoxyethanol 45.77
    2,2,2-trifluoroethanol 19.26
    methyl butyrate 74.47

    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