4-Methylpentanenitrile

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    542-54-1

    Molecular formula
    C6H11N

    SMILES
    CC(C)CCC#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 848.0

  • Odor profile

    Green 64.19%
    Fatty 43.91%
    Floral 37.38%
    Citrus 36.23%
    Aldehydic 33.37%
    Fresh 32.7%
    Oily 29.4%
    Spicy 28.79%
    Metallic 28.58%
    Sweet 27.55%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.6 (neutral)

    Molecular weight
    97.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    158°C

    Flash point est.
    42.45 ˚C

  • Synonyms

    • Isocapronitrile
    • 4-Methylpentanenitrile
    • 542-54-1
    • Isoamyl cyanide
    • Pentanenitrile, 4-methyl-
    • 4-Methylvaleronitrile
    • Valeronitrile, 4-methyl-
    • Isopentyl cyanide
    • Isoamylkyanid
    • UNII-J6BD44GTPJ
    • J6BD44GTPJ
    • NSC 6109
    • EINECS 208-817-6
    • BRN 1698246
    • 3-Methylbutyl cyanide
    • 4-Methylpentanonitrile
    • NSC-6109
    • ISOAMYL CYANIDE [MI]
    • DTXSID2060256
    • 4-02-00-00946 (Beilstein Handbook Reference)
    • Isoamylkyanid [Czech]
    • isocapronitril
    • 4Methylvaleronitrile
    • 4Methylpentanenitrile
    • MFCD00001967
    • Valeronitrile, 4methyl
    • 4-methyl-pentanenitrile
    • Pentanenitrile, 4methyl
    • WLN: NC2Y1&1
    • DTXCID6041630
    • NSC6109
    • CHEBI:229300
    • AKOS000148339
    • DB-013365
    • M0458
    • NS00033016
    • EN300-43445
    • F17038
    • Q24819169

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.9
    methanol 208.89
    isopropanol 107.2
    water 1.63
    ethyl acetate 122.33
    n-propanol 113.09
    acetone 208.29
    n-butanol 93.16
    acetonitrile 110.75
    DMF 351.43
    toluene 54.25
    isobutanol 75.72
    1,4-dioxane 186.7
    methyl acetate 131.44
    THF 282.47
    2-butanone 142.13
    n-pentanol 58.86
    sec-butanol 81.22
    n-hexane 22.81
    ethylene glycol 93.54
    NMP 289.89
    cyclohexane 35.81
    DMSO 263.68
    n-butyl acetate 154.47
    n-octanol 73.88
    chloroform 371.78
    n-propyl acetate 71.61
    acetic acid 162.08
    dichloromethane 221.47
    cyclohexanone 207.3
    propylene glycol 130.6
    isopropyl acetate 77.13
    DMAc 229.89
    2-ethoxyethanol 87.39
    isopentanol 67.26
    n-heptane 29.71
    ethyl formate 86.34
    1,2-dichloroethane 130.57
    n-hexanol 136.1
    2-methoxyethanol 188.55
    isobutyl acetate 52.26
    tetrachloromethane 75.22
    n-pentyl acetate 79.07
    transcutol 330.69
    n-heptanol 63.42
    ethylbenzene 35.16
    MIBK 64.01
    2-propoxyethanol 192.33
    tert-butanol 113.28
    MTBE 76.78
    2-butoxyethanol 107.77
    propionic acid 165.04
    o-xylene 42.05
    formic acid 74.83
    diethyl ether 73.54
    m-xylene 43.13
    p-xylene 49.17
    chlorobenzene 102.74
    dimethyl carbonate 67.76
    n-octane 10.53
    formamide 76.19
    cyclopentanone 285.78
    2-pentanone 110.34
    anisole 78.49
    cyclopentyl methyl ether 110.46
    gamma-butyrolactone 292.55
    1-methoxy-2-propanol 166.82
    pyridine 180.84
    3-pentanone 92.65
    furfural 276.78
    n-dodecane 9.32
    diethylene glycol 167.98
    diisopropyl ether 28.3
    tert-amyl alcohol 81.92
    acetylacetone 153.64
    n-hexadecane 10.16
    acetophenone 84.56
    methyl propionate 116.57
    isopentyl acetate 119.4
    trichloroethylene 298.19
    n-nonanol 61.31
    cyclohexanol 92.46
    benzyl alcohol 68.37
    2-ethylhexanol 83.58
    isooctanol 48.54
    dipropyl ether 86.83
    1,2-dichlorobenzene 104.2
    ethyl lactate 65.54
    propylene carbonate 177.45
    n-methylformamide 153.59
    2-pentanol 61.69
    n-pentane 16.59
    1-propoxy-2-propanol 168.03
    1-methoxy-2-propyl acetate 137.14
    2-(2-methoxypropoxy) propanol 113.34
    mesitylene 30.91
    ε-caprolactone 161.48
    p-cymene 41.06
    epichlorohydrin 191.54
    1,1,1-trichloroethane 172.4
    2-aminoethanol 115.75
    morpholine-4-carbaldehyde 246.09
    sulfolane 336.04
    2,2,4-trimethylpentane 9.59
    2-methyltetrahydrofuran 167.93
    n-hexyl acetate 114.74
    isooctane 7.84
    2-(2-butoxyethoxy)ethanol 142.57
    sec-butyl acetate 51.28
    tert-butyl acetate 85.07
    decalin 16.71
    glycerin 158.13
    diglyme 248.77
    acrylic acid 177.33
    isopropyl myristate 49.56
    n-butyric acid 159.03
    acetyl acetate 100.04
    di(2-ethylhexyl) phthalate 57.33
    ethyl propionate 67.98
    nitromethane 237.06
    1,2-diethoxyethane 107.06
    benzonitrile 107.35
    trioctyl phosphate 43.23
    1-bromopropane 86.59
    gamma-valerolactone 281.2
    n-decanol 45.47
    triethyl phosphate 53.37
    4-methyl-2-pentanol 38.22
    propionitrile 111.78
    vinylene carbonate 176.72
    1,1,2-trichlorotrifluoroethane 262.89
    DMS 107.34
    cumene 28.33
    2-octanol 44.33
    2-hexanone 75.61
    octyl acetate 64.89
    limonene 62.69
    1,2-dimethoxyethane 142.63
    ethyl orthosilicate 49.07
    tributyl phosphate 48.07
    diacetone alcohol 114.05
    N,N-dimethylaniline 55.66
    acrylonitrile 152.64
    aniline 86.11
    1,3-propanediol 118.74
    bromobenzene 102.62
    dibromomethane 159.12
    1,1,2,2-tetrachloroethane 265.31
    2-methyl-cyclohexyl acetate 82.13
    tetrabutyl urea 64.81
    diisobutyl methanol 49.8
    2-phenylethanol 100.21
    styrene 46.05
    dioctyl adipate 74.12
    dimethyl sulfate 122.54
    ethyl butyrate 98.15
    methyl lactate 109.91
    butyl lactate 87.35
    diethyl carbonate 73.45
    propanediol butyl ether 130.51
    triethyl orthoformate 72.23
    p-tert-butyltoluene 42.42
    methyl 4-tert-butylbenzoate 98.4
    morpholine 193.37
    tert-butylamine 73.81
    n-dodecanol 36.28
    dimethoxymethane 133.99
    ethylene carbonate 128.87
    cyrene 96.3
    2-ethoxyethyl acetate 100.62
    2-ethylhexyl acetate 94.98
    1,2,4-trichlorobenzene 127.82
    4-methylpyridine 143.56
    dibutyl ether 65.31
    2,6-dimethyl-4-heptanol 49.8
    DEF 124.28
    dimethyl isosorbide 173.42
    tetrachloroethylene 184.11
    eugenol 105.5
    triacetin 128.19
    span 80 124.61
    1,4-butanediol 51.99
    1,1-dichloroethane 162.34
    2-methyl-1-pentanol 47.01
    methyl formate 119.17
    2-methyl-1-butanol 61.94
    n-decane 14.16
    butyronitrile 102.68
    3,7-dimethyl-1-octanol 67.91
    1-chlorooctane 46.89
    1-chlorotetradecane 21.69
    n-nonane 14.32
    undecane 10.87
    tert-butylcyclohexane 16.62
    cyclooctane 13.55
    cyclopentanol 129.21
    tetrahydropyran 164.32
    tert-amyl methyl ether 57.26
    2,5,8-trioxanonane 176.79
    1-hexene 48.75
    2-isopropoxyethanol 67.68
    2,2,2-trifluoroethanol 77.4
    methyl butyrate 89.66

    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

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.05%