Isobutyronitrile

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  • Identifiers

    CAS number
    78-82-0

    Molecular formula
    C4H7N

    SMILES
    CC(C)C#N

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 39.64%
    Pungent 34.0%
    Ethereal 31.29%
    Cheesy 29.74%
    Musty 27.08%
    Herbal 26.5%
    Fishy 25.93%
    Mint 25.73%
    Fruity 25.17%
    Fermented 24.52%

     

    Flavor
    Bloody 18.74%
    Glue 18.68%
    Nitrile 18.51%
    Bitter 18.26%
    Yeasty 18.24%
    Skunky 17.64%
    Mouldy 17.61%
    Cedarleaf 17.55%
    Acrid 17.5%
    Creosote 17.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    6.72 (neutral)

    Molecular weight
    69.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -96.7 °F (EPA, 1998)
    • -71.5 °C
    • -97 °F

    Boiling point

    • 219 °F at 760 mmHg (EPA, 1998)
    • 102 °C
    • 219 °F

    Flash point

    • 9.68 ˚C est.
    • 47 °F (EPA, 1998)
    • 8 °C
    • 8 °C (46 °F) - closed cup
    • 47 °F (8 °C) - closed cup
    • 47 °F

    Solubility expt.

    • Slight (NIOSH, 2024)
    • Soluble in water
    • Slightly soluble in water
    • Very soluble in ethanol, ether, acetone and chloroform
    • Very soluble in alcohol, ether
    • Slight

  • Synonyms

    • Isobutyronitrile
    • 2-METHYLPROPANENITRILE
    • 78-82-0
    • Isopropyl cyanide
    • Propanenitrile, 2-methyl-
    • 2-Methylpropionitrile
    • 2-Cyanopropane
    • Isopropyl nitrile
    • Dimethylacetonitrile
    • Isopropylnitrile
    • 1-Cyano-1-methylethane
    • Propanenitrile,2-methyl-
    • Isopropylkyanid
    • 2-Methylpropane nitrile
    • alpha-Methylpropanenitrile
    • UN2284
    • HSDB 5221
    • EINECS 201-147-5
    • UNII-699AWF2WV2
    • NSC 60536
    • Isopropyl-d6Nitrile
    • BRN 1340512
    • CCRIS 9442
    • DTXSID5026461
    • ISOBUTANENITRILE
    • iso-C3H7CN
    • AI3-28525
    • MFCD00001873
    • NSC-60536
    • .alpha.-Methylpropanenitrile
    • ISOBUTYRONITRILE [MI]
    • 699AWF2WV2
    • DTXCID606461
    • CHEBI:28638
    • 4-02-00-00853 (Beilstein Handbook Reference)
    • UN 2284
    • UN-2284
    • Isopropylkyanid [Czech]
    • CAS-78-82-0
    • Propanoic acid, 2-methyl-, nitrile
    • ISO BUTYRO NITRILE
    • 2Cyanopropane
    • 2-propylcyanide
    • iso-butyronitrile
    • 2ethylpropanenitrile
    • 1Cyano1methylethane
    • 2Methylpropionitrile
    • ISOPROPYLCYANIDE
    • 2Methylpropane nitrile
    • 2-methyl-propionitrile
    • 2-methyl-propanenitrile
    • alphaMethylpropanenitrile
    • Isobutyronitrile, 99%
    • Propanenitrile, 2methyl
    • Isobutyronitrile, 99.6%
    • (CH3)2CHCN
    • WLN: NCY1&1
    • ALPHA-METHYLPROPIONITRILE
    • CHEMBL1492874
    • DTXSID30186003
    • Propanoic acid, 2methyl, nitrile
    • NSC60536
    • Tox21_201929
    • Tox21_303042
    • AKOS000119968
    • NCGC00091769-01
    • NCGC00091769-02
    • NCGC00257156-01
    • NCGC00259478-01
    • 2-Methylpropanenitrile, Isopropyl cyanide
    • I0112
    • NS00038007
    • EN300-19661
    • C02420
    • Isobutyronitrile [UN2284] [Flammable liquid]
    • Q1960244
    • F0001-2057
    • 201-147-5

  • Applications

    Isobutyronitrile (CAS 78-82-0) is an industrial intermediate widely used in organic synthesis, typically reduced to isobutylamine and related amine derivatives for use as building blocks in pharmaceuticals and agrochemicals; it is also employed as a solvent or reaction medium in a range of synthesis processes and serves as a precursor for nitrile-containing monomers or polymers in specialty plastics. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 187.51
    methanol 290.45
    isopropanol 141.37
    water 14.59
    ethyl acetate 141.92
    n-propanol 155.89
    acetone 253.61
    n-butanol 143.03
    acetonitrile 225.21
    DMF 320.43
    toluene 62.24
    isobutanol 119.71
    1,4-dioxane 195.36
    methyl acetate 189.39
    THF 282.21
    2-butanone 210.56
    n-pentanol 100.96
    sec-butanol 134.98
    n-hexane 51.85
    ethylene glycol 104.35
    NMP 440.8
    cyclohexane 52.63
    DMSO 236.57
    n-butyl acetate 224.92
    n-octanol 127.38
    chloroform 580.02
    n-propyl acetate 133.73
    acetic acid 431.27
    dichloromethane 392.62
    cyclohexanone 298.07
    propylene glycol 112.93
    isopropyl acetate 106.08
    DMAc 271.03
    2-ethoxyethanol 123.7
    isopentanol 117.59
    n-heptane 54.81
    ethyl formate 140.6
    1,2-dichloroethane 192.12
    n-hexanol 163.95
    2-methoxyethanol 191.58
    isobutyl acetate 100.5
    tetrachloromethane 170.54
    n-pentyl acetate 149.16
    transcutol 396.74
    n-heptanol 114.75
    ethylbenzene 58.08
    MIBK 101.09
    2-propoxyethanol 189.44
    tert-butanol 161.54
    MTBE 126.57
    2-butoxyethanol 171.63
    propionic acid 276.5
    o-xylene 60.6
    formic acid 201.34
    diethyl ether 103.41
    m-xylene 50.84
    p-xylene 94.78
    chlorobenzene 160.92
    dimethyl carbonate 82.46
    n-octane 26.13
    formamide 192.89
    cyclopentanone 392.48
    2-pentanone 148.36
    anisole 113.64
    cyclopentyl methyl ether 141.92
    gamma-butyrolactone 435.16
    1-methoxy-2-propanol 144.11
    pyridine 218.53
    3-pentanone 127.15
    furfural 395.75
    n-dodecane 20.51
    diethylene glycol 148.68
    diisopropyl ether 52.24
    tert-amyl alcohol 149.63
    acetylacetone 192.47
    n-hexadecane 22.13
    acetophenone 146.75
    methyl propionate 125.43
    isopentyl acetate 198.46
    trichloroethylene 452.63
    n-nonanol 105.0
    cyclohexanol 134.65
    benzyl alcohol 96.56
    2-ethylhexanol 132.66
    isooctanol 94.81
    dipropyl ether 123.65
    1,2-dichlorobenzene 172.74
    ethyl lactate 93.16
    propylene carbonate 302.75
    n-methylformamide 207.0
    2-pentanol 102.94
    n-pentane 37.03
    1-propoxy-2-propanol 174.41
    1-methoxy-2-propyl acetate 156.79
    2-(2-methoxypropoxy) propanol 166.81
    mesitylene 40.53
    ε-caprolactone 263.08
    p-cymene 75.81
    epichlorohydrin 267.71
    1,1,1-trichloroethane 320.46
    2-aminoethanol 146.84
    morpholine-4-carbaldehyde 284.83
    sulfolane 498.37
    2,2,4-trimethylpentane 27.35
    2-methyltetrahydrofuran 243.78
    n-hexyl acetate 210.91
    isooctane 18.82
    2-(2-butoxyethoxy)ethanol 201.36
    sec-butyl acetate 99.53
    tert-butyl acetate 131.54
    decalin 33.6
    glycerin 154.81
    diglyme 327.99
    acrylic acid 315.84
    isopropyl myristate 94.43
    n-butyric acid 267.22
    acetyl acetate 145.46
    di(2-ethylhexyl) phthalate 101.08
    ethyl propionate 109.19
    nitromethane 436.44
    1,2-diethoxyethane 154.76
    benzonitrile 186.9
    trioctyl phosphate 80.98
    1-bromopropane 139.33
    gamma-valerolactone 354.25
    n-decanol 78.17
    triethyl phosphate 92.89
    4-methyl-2-pentanol 65.67
    propionitrile 173.0
    vinylene carbonate 276.33
    1,1,2-trichlorotrifluoroethane 335.85
    DMS 152.76
    cumene 54.54
    2-octanol 88.18
    2-hexanone 152.34
    octyl acetate 125.52
    limonene 109.11
    1,2-dimethoxyethane 189.99
    ethyl orthosilicate 89.4
    tributyl phosphate 96.93
    diacetone alcohol 152.43
    N,N-dimethylaniline 94.47
    acrylonitrile 226.12
    aniline 106.79
    1,3-propanediol 144.26
    bromobenzene 149.5
    dibromomethane 279.3
    1,1,2,2-tetrachloroethane 383.59
    2-methyl-cyclohexyl acetate 159.02
    tetrabutyl urea 118.11
    diisobutyl methanol 79.34
    2-phenylethanol 125.96
    styrene 74.09
    dioctyl adipate 141.73
    dimethyl sulfate 141.14
    ethyl butyrate 162.55
    methyl lactate 106.47
    butyl lactate 143.59
    diethyl carbonate 129.83
    propanediol butyl ether 178.69
    triethyl orthoformate 123.17
    p-tert-butyltoluene 73.18
    methyl 4-tert-butylbenzoate 175.08
    morpholine 201.21
    tert-butylamine 116.11
    n-dodecanol 63.56
    dimethoxymethane 112.18
    ethylene carbonate 202.32
    cyrene 146.36
    2-ethoxyethyl acetate 161.17
    2-ethylhexyl acetate 171.13
    1,2,4-trichlorobenzene 212.2
    4-methylpyridine 209.36
    dibutyl ether 127.86
    2,6-dimethyl-4-heptanol 79.34
    DEF 161.47
    dimethyl isosorbide 243.41
    tetrachloroethylene 294.74
    eugenol 176.98
    triacetin 222.31
    span 80 181.92
    1,4-butanediol 79.36
    1,1-dichloroethane 250.29
    2-methyl-1-pentanol 98.12
    methyl formate 170.82
    2-methyl-1-butanol 117.71
    n-decane 32.13
    butyronitrile 172.02
    3,7-dimethyl-1-octanol 115.93
    1-chlorooctane 97.14
    1-chlorotetradecane 43.52
    n-nonane 33.75
    undecane 24.45
    tert-butylcyclohexane 38.31
    cyclooctane 19.51
    cyclopentanol 182.82
    tetrahydropyran 187.88
    tert-amyl methyl ether 105.75
    2,5,8-trioxanonane 241.98
    1-hexene 107.91
    2-isopropoxyethanol 103.55
    2,2,2-trifluoroethanol 205.53
    methyl butyrate 159.19

    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