Isopropyl Isothiocyanate

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  • Identifiers

    CAS number
    2253-73-8

    Molecular formula
    C4H7NS

    SMILES
    CC(C)N=C=S

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 80.0%
    Radish 65.35%
    Alliaceous 43.03%
    Green 42.41%
    Garlic 37.16%
    Sulfurous 36.23%
    Onion 32.45%
    Vegetable 32.11%
    Cabbage 30.59%
    Sharp 28.06%

     

    Flavor
    Pungent 59.99%
    Mustard 52.85%
    Horseradish 28.95%
    Garlic 28.17%
    Green 27.08%
    Sulfur 21.82%
    Vegetable 20.65%
    Sulfurous 20.62%
    Formyl 20.25%
    Strong 20.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.17 (weak base)

    Molecular weight
    101.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    141°C

    Flash point

    • 32.63 ˚C est.

    Solubility expt.

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

  • Synonyms

    • Isopropyl isothiocyanate
    • 2253-73-8
    • 2-Isothiocyanatopropane
    • Propane, 2-isothiocyanato-
    • isopropylisothiocyanate
    • Isothiocyanic Acid Isopropyl Ester
    • Putranjivine
    • Isothiocyanic acid, isopropyl ester
    • UNII-46561PKP9T
    • PUTRANJIVIN
    • EINECS 218-851-3
    • MFCD00037830
    • 2-PROPYL ISOTHIOCYANATE
    • FEMA NO. 4425
    • DTXSID60177045
    • 46561PKP9T
    • ISOPROPYL ISOTHIOCYANATE [FHFI]
    • 2-Isothiocyanatopropane; 2-Propyl isothiocyanate; Isopropyl isothiocyanate; Putranjivin; Putranjivine
    • iso-propylisothiocyanate
    • 2-Isothiocyanatopropane #
    • Isopropyl isothiocyanic acid
    • SCHEMBL213474
    • Isopropyl isothiocyanate, 97%
    • CHEMBL2208211
    • DTXCID4099536
    • BDBM50096277
    • AKOS000101197
    • AS-17372
    • BP-12933
    • I0520
    • NS00021871
    • EN300-17584
    • Q27258900
    • Z56964589
    • F0001-0793
    • 218-851-3

  • Applications

    Isopropyl isothiocyanate (CAS 2253-73-8) is commonly used as an organic synthesis intermediate to introduce the isothiocyanate functionality, enabling the preparation of thiourea/urea derivatives and related compounds for pharmaceutical research and materials development. In industry, it serves as a precursor for the synthesis of agrochemicals (pesticide/herbicide-related) and other specialty chemicals. It can act as a reactive monomer or crosslinking component in polymer and coating formulations, facilitating network formation through reactions with amines. It is also used as a building block in medicinal chemistry and materials science to explore isothiocyanate-containing structures, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.96
    methanol 34.64
    isopropanol 23.69
    water 0.31
    ethyl acetate 62.73
    n-propanol 28.56
    acetone 101.35
    n-butanol 28.03
    acetonitrile 50.42
    DMF 129.17
    toluene 61.95
    isobutanol 24.25
    1,4-dioxane 117.64
    methyl acetate 67.98
    THF 183.53
    2-butanone 71.47
    n-pentanol 24.7
    sec-butanol 24.79
    n-hexane 17.41
    ethylene glycol 15.83
    NMP 219.06
    cyclohexane 35.11
    DMSO 166.06
    n-butyl acetate 74.74
    n-octanol 32.25
    chloroform 200.65
    n-propyl acetate 43.42
    acetic acid 69.07
    dichloromethane 181.92
    cyclohexanone 141.98
    propylene glycol 17.85
    isopropyl acetate 45.72
    DMAc 144.67
    2-ethoxyethanol 39.67
    isopentanol 25.92
    n-heptane 20.3
    ethyl formate 41.77
    1,2-dichloroethane 118.72
    n-hexanol 43.42
    2-methoxyethanol 63.0
    isobutyl acetate 36.18
    tetrachloromethane 44.93
    n-pentyl acetate 50.23
    transcutol 170.12
    n-heptanol 23.32
    ethylbenzene 34.96
    MIBK 43.9
    2-propoxyethanol 74.94
    tert-butanol 36.08
    MTBE 47.08
    2-butoxyethanol 41.39
    propionic acid 41.02
    o-xylene 47.8
    formic acid 18.23
    diethyl ether 51.03
    m-xylene 47.42
    p-xylene 46.08
    chlorobenzene 93.44
    dimethyl carbonate 35.11
    n-octane 9.0
    formamide 22.32
    cyclopentanone 182.5
    2-pentanone 61.72
    anisole 63.95
    cyclopentyl methyl ether 98.64
    gamma-butyrolactone 168.95
    1-methoxy-2-propanol 50.14
    pyridine 107.18
    3-pentanone 64.04
    furfural 172.73
    n-dodecane 8.35
    diethylene glycol 64.09
    diisopropyl ether 24.26
    tert-amyl alcohol 33.16
    acetylacetone 108.04
    n-hexadecane 9.61
    acetophenone 67.19
    methyl propionate 58.2
    isopentyl acetate 67.04
    trichloroethylene 222.26
    n-nonanol 29.52
    cyclohexanol 45.69
    benzyl alcohol 43.53
    2-ethylhexanol 37.28
    isooctanol 20.52
    dipropyl ether 54.91
    1,2-dichlorobenzene 94.25
    ethyl lactate 28.89
    propylene carbonate 97.58
    n-methylformamide 42.36
    2-pentanol 21.76
    n-pentane 14.41
    1-propoxy-2-propanol 64.02
    1-methoxy-2-propyl acetate 88.52
    2-(2-methoxypropoxy) propanol 68.75
    mesitylene 35.36
    ε-caprolactone 111.48
    p-cymene 37.71
    epichlorohydrin 155.91
    1,1,1-trichloroethane 127.21
    2-aminoethanol 20.82
    morpholine-4-carbaldehyde 166.01
    sulfolane 241.51
    2,2,4-trimethylpentane 9.91
    2-methyltetrahydrofuran 125.2
    n-hexyl acetate 72.44
    isooctane 7.28
    2-(2-butoxyethoxy)ethanol 74.2
    sec-butyl acetate 33.95
    tert-butyl acetate 62.55
    decalin 18.38
    glycerin 29.91
    diglyme 128.76
    acrylic acid 48.4
    isopropyl myristate 39.5
    n-butyric acid 51.04
    acetyl acetate 66.39
    di(2-ethylhexyl) phthalate 46.04
    ethyl propionate 43.53
    nitromethane 110.18
    1,2-diethoxyethane 77.02
    benzonitrile 72.19
    trioctyl phosphate 30.29
    1-bromopropane 66.29
    gamma-valerolactone 181.7
    n-decanol 24.66
    triethyl phosphate 40.34
    4-methyl-2-pentanol 16.4
    propionitrile 39.41
    vinylene carbonate 91.23
    1,1,2-trichlorotrifluoroethane 122.01
    DMS 78.2
    cumene 27.28
    2-octanol 19.72
    2-hexanone 51.64
    octyl acetate 47.46
    limonene 54.89
    1,2-dimethoxyethane 86.51
    ethyl orthosilicate 37.43
    tributyl phosphate 39.03
    diacetone alcohol 58.57
    N,N-dimethylaniline 52.14
    acrylonitrile 49.87
    aniline 52.91
    1,3-propanediol 28.13
    bromobenzene 104.99
    dibromomethane 128.34
    1,1,2,2-tetrachloroethane 176.89
    2-methyl-cyclohexyl acetate 62.72
    tetrabutyl urea 52.4
    diisobutyl methanol 28.37
    2-phenylethanol 60.39
    styrene 44.32
    dioctyl adipate 60.9
    dimethyl sulfate 73.05
    ethyl butyrate 56.3
    methyl lactate 36.31
    butyl lactate 40.99
    diethyl carbonate 45.06
    propanediol butyl ether 45.98
    triethyl orthoformate 45.63
    p-tert-butyltoluene 38.56
    methyl 4-tert-butylbenzoate 67.64
    morpholine 103.01
    tert-butylamine 26.78
    n-dodecanol 21.64
    dimethoxymethane 76.8
    ethylene carbonate 70.14
    cyrene 74.28
    2-ethoxyethyl acetate 71.21
    2-ethylhexyl acetate 60.92
    1,2,4-trichlorobenzene 122.51
    4-methylpyridine 107.22
    dibutyl ether 48.5
    2,6-dimethyl-4-heptanol 28.37
    DEF 75.15
    dimethyl isosorbide 138.47
    tetrachloroethylene 117.93
    eugenol 62.32
    triacetin 84.08
    span 80 70.36
    1,4-butanediol 15.72
    1,1-dichloroethane 99.28
    2-methyl-1-pentanol 25.44
    methyl formate 45.39
    2-methyl-1-butanol 26.17
    n-decane 12.46
    butyronitrile 39.94
    3,7-dimethyl-1-octanol 38.0
    1-chlorooctane 37.13
    1-chlorotetradecane 19.87
    n-nonane 12.8
    undecane 9.86
    tert-butylcyclohexane 16.1
    cyclooctane 15.7
    cyclopentanol 54.66
    tetrahydropyran 99.28
    tert-amyl methyl ether 44.55
    2,5,8-trioxanonane 109.95
    1-hexene 31.9
    2-isopropoxyethanol 34.51
    2,2,2-trifluoroethanol 30.7
    methyl butyrate 52.39

    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