Isovaleronitrile

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  • Identifiers

    CAS number
    625-28-5

    Molecular formula
    C5H9N

    SMILES
    CC(C)CC#N

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 67.64%
    Fatty 41.2%
    Pungent 32.5%
    Fruity 31.01%
    Sweet 29.91%
    Floral 29.49%
    Aldehydic 28.94%
    Oily 28.61%
    Fresh 28.44%
    Cheesy 28.33%

     

    Flavor
    Glue 19.64%
    Bloody 19.55%
    Yeasty 19.1%
    Nitrile 18.84%
    Skunky 18.59%
    Creosote 18.35%
    Leathery 18.13%
    Acrid 18.12%
    Green pepper 18.05%
    Thymol 17.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.62 (neutral)

    Molecular weight
    83.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    131°C

    Flash point

    • 25.69 ˚C est.

  • Synonyms

    • ISOVALERONITRILE
    • 3-Methylbutanenitrile
    • 625-28-5
    • Butanenitrile, 3-methyl-
    • Isoamylnitrile
    • 3-Methylbutyronitrile
    • Isopentane nitrile
    • DTXSID0021620
    • N2G72X091L
    • NSC-148363
    • DTXCID901620
    • CHEBI:180667
    • iso(VL)
    • RefChem:150101
    • 210-884-1
    • Isobutyl cyanide
    • Butyronitrile, 3-methyl-
    • 2-Methylbutane secondary mononitrile
    • 3-Methylbutylnitrile
    • NSC 148363
    • 1-Cyano-2-methylpropane
    • MFCD00001944
    • EINECS 210-884-1
    • BRN 1734239
    • isobutylnitrile
    • UNII-N2G72X091L
    • 3-Methylbutanonitrile
    • 3-methyl-butyronitrile
    • iso-C4H9CN
    • Isovaleronitrile, 98%
    • 3-Methylbutanenitrile #
    • SCHEMBL57647
    • SCHEMBL57648
    • SCHEMBL58309
    • SCHEMBL130332
    • WLN: NC1Y1&1
    • CHEMBL3186839
    • SCHEMBL20899748
    • AAA62528
    • Tox21_200528
    • NSC148363
    • STL168032
    • AKOS000200377
    • NCGC00248677-01
    • NCGC00258082-01
    • CAS-625-28-5
    • I0292
    • NS00022546
    • EN300-19241
    • A833827
    • F386919
    • Q24763442
    • F0001-1677
    • Z104473272
    • InChI=1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H
    • 625-28-5

  • Applications

    Isovaleronitrile (CAS 625-28-5) is primarily used as an industrial chemical intermediate in organic synthesis. It serves as a convenient precursor to isovaleric acid and related valeric derivatives, enabling the production of esters, amides, and other functional materials. It also functions as a building block in fragrance and flavor chemistry, where nitrile-to-acid transformations support the creation of aroma compounds and odor-related derivatives. Additionally, it can be reduced to primary amines for pharmaceutical and agrochemical intermediate routes and hydrolyzed to carboxylic acids for further synthesis steps. In research and development settings, it is considered a useful specialty intermediate for specific synthetic routes and custom products, with handling and use subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 87.33
    methanol 128.76
    isopropanol 64.73
    water 4.52
    ethyl acetate 103.41
    n-propanol 77.6
    acetone 197.3
    n-butanol 60.45
    acetonitrile 118.4
    DMF 196.02
    toluene 36.05
    isobutanol 58.22
    1,4-dioxane 184.08
    methyl acetate 125.13
    THF 307.73
    2-butanone 114.74
    n-pentanol 37.51
    sec-butanol 58.19
    n-hexane 31.93
    ethylene glycol 76.27
    NMP 387.67
    cyclohexane 68.54
    DMSO 201.79
    n-butyl acetate 152.14
    n-octanol 82.52
    chloroform 325.68
    n-propyl acetate 73.17
    acetic acid 377.07
    dichloromethane 200.64
    cyclohexanone 257.54
    propylene glycol 89.65
    isopropyl acetate 65.21
    DMAc 153.0
    2-ethoxyethanol 54.14
    isopentanol 45.92
    n-heptane 51.28
    ethyl formate 74.62
    1,2-dichloroethane 120.72
    n-hexanol 121.31
    2-methoxyethanol 111.07
    isobutyl acetate 54.75
    tetrachloromethane 71.34
    n-pentyl acetate 80.91
    transcutol 294.0
    n-heptanol 68.8
    ethylbenzene 28.45
    MIBK 59.65
    2-propoxyethanol 156.24
    tert-butanol 97.14
    MTBE 63.69
    2-butoxyethanol 97.59
    propionic acid 201.18
    o-xylene 35.03
    formic acid 118.43
    diethyl ether 57.9
    m-xylene 31.95
    p-xylene 42.19
    chlorobenzene 102.03
    dimethyl carbonate 63.4
    n-octane 17.01
    formamide 87.57
    cyclopentanone 356.97
    2-pentanone 87.68
    anisole 67.6
    cyclopentyl methyl ether 140.38
    gamma-butyrolactone 396.56
    1-methoxy-2-propanol 95.39
    pyridine 147.36
    3-pentanone 87.84
    furfural 298.77
    n-dodecane 16.41
    diethylene glycol 135.32
    diisopropyl ether 29.74
    tert-amyl alcohol 73.99
    acetylacetone 145.55
    n-hexadecane 18.27
    acetophenone 79.8
    methyl propionate 100.27
    isopentyl acetate 131.73
    trichloroethylene 286.73
    n-nonanol 73.4
    cyclohexanol 107.62
    benzyl alcohol 53.73
    2-ethylhexanol 93.38
    isooctanol 54.64
    dipropyl ether 101.31
    1,2-dichlorobenzene 121.7
    ethyl lactate 66.93
    propylene carbonate 245.61
    n-methylformamide 106.24
    2-pentanol 46.06
    n-pentane 20.17
    1-propoxy-2-propanol 148.46
    1-methoxy-2-propyl acetate 144.89
    2-(2-methoxypropoxy) propanol 143.74
    mesitylene 28.58
    ε-caprolactone 206.21
    p-cymene 51.14
    epichlorohydrin 208.86
    1,1,1-trichloroethane 196.79
    2-aminoethanol 89.77
    morpholine-4-carbaldehyde 220.0
    sulfolane 524.97
    2,2,4-trimethylpentane 15.77
    2-methyltetrahydrofuran 200.04
    n-hexyl acetate 145.52
    isooctane 12.45
    2-(2-butoxyethoxy)ethanol 157.02
    sec-butyl acetate 51.56
    tert-butyl acetate 95.65
    decalin 27.74
    glycerin 130.51
    diglyme 227.81
    acrylic acid 245.72
    isopropyl myristate 80.71
    n-butyric acid 171.1
    acetyl acetate 108.29
    di(2-ethylhexyl) phthalate 87.47
    ethyl propionate 70.6
    nitromethane 335.81
    1,2-diethoxyethane 87.62
    benzonitrile 96.28
    trioctyl phosphate 69.1
    1-bromopropane 68.78
    gamma-valerolactone 296.27
    n-decanol 58.59
    triethyl phosphate 69.89
    4-methyl-2-pentanol 33.74
    propionitrile 84.12
    vinylene carbonate 205.62
    1,1,2-trichlorotrifluoroethane 264.12
    DMS 140.92
    cumene 26.65
    2-octanol 48.45
    2-hexanone 70.14
    octyl acetate 104.25
    limonene 89.0
    1,2-dimethoxyethane 97.88
    ethyl orthosilicate 63.7
    tributyl phosphate 82.66
    diacetone alcohol 117.17
    N,N-dimethylaniline 49.7
    acrylonitrile 112.54
    aniline 70.09
    1,3-propanediol 83.03
    bromobenzene 95.39
    dibromomethane 141.24
    1,1,2,2-tetrachloroethane 252.71
    2-methyl-cyclohexyl acetate 127.06
    tetrabutyl urea 99.64
    diisobutyl methanol 63.69
    2-phenylethanol 95.5
    styrene 36.73
    dioctyl adipate 127.27
    dimethyl sulfate 119.53
    ethyl butyrate 106.11
    methyl lactate 93.7
    butyl lactate 97.35
    diethyl carbonate 84.18
    propanediol butyl ether 125.1
    triethyl orthoformate 85.84
    p-tert-butyltoluene 54.21
    methyl 4-tert-butylbenzoate 135.59
    morpholine 176.76
    tert-butylamine 68.89
    n-dodecanol 50.41
    dimethoxymethane 89.69
    ethylene carbonate 152.71
    cyrene 125.65
    2-ethoxyethyl acetate 101.16
    2-ethylhexyl acetate 109.55
    1,2,4-trichlorobenzene 159.86
    4-methylpyridine 107.04
    dibutyl ether 78.7
    2,6-dimethyl-4-heptanol 63.69
    DEF 95.88
    dimethyl isosorbide 238.0
    tetrachloroethylene 181.42
    eugenol 128.79
    triacetin 180.03
    span 80 170.41
    1,4-butanediol 37.23
    1,1-dichloroethane 135.67
    2-methyl-1-pentanol 32.82
    methyl formate 99.18
    2-methyl-1-butanol 47.85
    n-decane 22.82
    butyronitrile 71.59
    3,7-dimethyl-1-octanol 84.54
    1-chlorooctane 65.41
    1-chlorotetradecane 36.12
    n-nonane 23.42
    undecane 18.54
    tert-butylcyclohexane 25.3
    cyclooctane 23.0
    cyclopentanol 154.1
    tetrahydropyran 172.7
    tert-amyl methyl ether 53.47
    2,5,8-trioxanonane 199.69
    1-hexene 48.91
    2-isopropoxyethanol 46.43
    2,2,2-trifluoroethanol 148.33
    methyl butyrate 87.8

    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