5-Methylhexanenitrile

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  • Identifiers

    CAS number
    19424-34-1

    Molecular formula
    C7H13N

    SMILES
    CC(C)CCCC#N

    Retention indicies (RI)

    • DB5: 946.0
    • Carbowax: 1358.0

  • Odor profile

    Green 67.78%
    Fatty 53.3%
    Citrus 48.86%
    Floral 46.22%
    Aldehydic 43.88%
    Fresh 41.63%
    Sweet 34.6%
    Metallic 33.92%
    Oily 32.24%
    Waxy 32.14%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.55 (neutral)

    Molecular weight
    111.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    176°C

    Flash point est.
    59.81 ˚C

  • Synonyms

    • 5-METHYLHEXANENITRILE
    • 19424-34-1
    • Hexanenitrile, 5-methyl-
    • 4-Methylpentyl cyanide
    • DTXSID00173046
    • Isohexylcyanid
    • SCHEMBL127102
    • DTXCID1095537
    • AKOS010643846

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 909.59
    methanol 803.56
    isopropanol 650.24
    water 0.98
    ethyl acetate 1307.71
    n-propanol 663.64
    acetone 2334.55
    n-butanol 690.63
    acetonitrile 982.91
    DMF 1329.78
    toluene 343.36
    isobutanol 449.23
    1,4-dioxane 1712.11
    methyl acetate 964.8
    THF 3441.82
    2-butanone 1302.51
    n-pentanol 359.21
    sec-butanol 465.25
    n-hexane 203.28
    ethylene glycol 193.07
    NMP 1653.77
    cyclohexane 483.7
    DMSO 2029.6
    n-butyl acetate 1457.39
    n-octanol 320.46
    chloroform 2414.21
    n-propyl acetate 657.82
    acetic acid 1240.96
    dichloromethane 2297.22
    cyclohexanone 2446.16
    propylene glycol 269.14
    isopropyl acetate 732.51
    DMAc 702.06
    2-ethoxyethanol 417.86
    isopentanol 485.08
    n-heptane 266.0
    ethyl formate 726.69
    1,2-dichloroethane 1408.46
    n-hexanol 804.83
    2-methoxyethanol 835.05
    isobutyl acetate 411.07
    tetrachloromethane 498.27
    n-pentyl acetate 563.13
    transcutol 2220.9
    n-heptanol 285.98
    ethylbenzene 162.44
    MIBK 569.58
    2-propoxyethanol 939.86
    tert-butanol 657.81
    MTBE 644.56
    2-butoxyethanol 455.49
    propionic acid 767.57
    o-xylene 196.36
    formic acid 307.4
    diethyl ether 1057.21
    m-xylene 222.24
    p-xylene 234.42
    chlorobenzene 712.93
    dimethyl carbonate 303.65
    n-octane 71.55
    formamide 411.2
    cyclopentanone 3068.58
    2-pentanone 1232.81
    anisole 389.85
    cyclopentyl methyl ether 1256.78
    gamma-butyrolactone 2839.71
    1-methoxy-2-propanol 641.4
    pyridine 1245.94
    3-pentanone 851.16
    furfural 1605.06
    n-dodecane 49.74
    diethylene glycol 576.38
    diisopropyl ether 314.51
    tert-amyl alcohol 449.68
    acetylacetone 1495.75
    n-hexadecane 58.81
    acetophenone 375.43
    methyl propionate 797.02
    isopentyl acetate 1045.08
    trichloroethylene 2536.73
    n-nonanol 258.71
    cyclohexanol 774.83
    benzyl alcohol 239.86
    2-ethylhexanol 488.13
    isooctanol 210.86
    dipropyl ether 875.28
    1,2-dichlorobenzene 632.4
    ethyl lactate 237.42
    propylene carbonate 1391.96
    n-methylformamide 754.82
    2-pentanol 449.06
    n-pentane 176.13
    1-propoxy-2-propanol 832.68
    1-methoxy-2-propyl acetate 1005.12
    2-(2-methoxypropoxy) propanol 444.34
    mesitylene 160.32
    ε-caprolactone 1414.62
    p-cymene 210.1
    epichlorohydrin 1988.9
    1,1,1-trichloroethane 1469.61
    2-aminoethanol 327.15
    morpholine-4-carbaldehyde 1189.24
    sulfolane 2946.23
    2,2,4-trimethylpentane 60.46
    2-methyltetrahydrofuran 2167.81
    n-hexyl acetate 794.14
    isooctane 58.46
    2-(2-butoxyethoxy)ethanol 669.0
    sec-butyl acetate 414.02
    tert-butyl acetate 786.84
    decalin 116.86
    glycerin 323.65
    diglyme 1322.74
    acrylic acid 702.9
    isopropyl myristate 307.76
    n-butyric acid 1225.97
    acetyl acetate 919.14
    di(2-ethylhexyl) phthalate 244.68
    ethyl propionate 536.96
    nitromethane 2089.3
    1,2-diethoxyethane 985.13
    benzonitrile 520.97
    trioctyl phosphate 205.11
    1-bromopropane 867.94
    gamma-valerolactone 2372.32
    n-decanol 188.91
    triethyl phosphate 285.29
    4-methyl-2-pentanol 230.69
    propionitrile 719.33
    vinylene carbonate 1052.43
    1,1,2-trichlorotrifluoroethane 1171.7
    DMS 589.06
    cumene 115.54
    2-octanol 208.66
    2-hexanone 693.4
    octyl acetate 367.93
    limonene 436.68
    1,2-dimethoxyethane 917.6
    ethyl orthosilicate 274.25
    tributyl phosphate 284.98
    diacetone alcohol 645.67
    N,N-dimethylaniline 214.92
    acrylonitrile 780.49
    aniline 412.18
    1,3-propanediol 512.27
    bromobenzene 750.91
    dibromomethane 1464.2
    1,1,2,2-tetrachloroethane 1763.23
    2-methyl-cyclohexyl acetate 555.28
    tetrabutyl urea 325.97
    diisobutyl methanol 300.12
    2-phenylethanol 393.35
    styrene 227.86
    dioctyl adipate 448.17
    dimethyl sulfate 517.91
    ethyl butyrate 876.88
    methyl lactate 328.21
    butyl lactate 410.23
    diethyl carbonate 505.43
    propanediol butyl ether 470.91
    triethyl orthoformate 539.48
    p-tert-butyltoluene 211.69
    methyl 4-tert-butylbenzoate 405.66
    morpholine 1718.24
    tert-butylamine 441.34
    n-dodecanol 151.18
    dimethoxymethane 759.61
    ethylene carbonate 963.17
    cyrene 365.41
    2-ethoxyethyl acetate 722.68
    2-ethylhexyl acetate 835.28
    1,2,4-trichlorobenzene 683.82
    4-methylpyridine 948.03
    dibutyl ether 605.31
    2,6-dimethyl-4-heptanol 300.12
    DEF 856.65
    dimethyl isosorbide 898.36
    tetrachloroethylene 1189.41
    eugenol 349.77
    triacetin 683.01
    span 80 504.74
    1,4-butanediol 175.42
    1,1-dichloroethane 1426.19
    2-methyl-1-pentanol 276.04
    methyl formate 664.86
    2-methyl-1-butanol 412.61
    n-decane 84.27
    butyronitrile 874.43
    3,7-dimethyl-1-octanol 305.02
    1-chlorooctane 301.0
    1-chlorotetradecane 122.14
    n-nonane 91.63
    undecane 61.8
    tert-butylcyclohexane 96.64
    cyclooctane 134.15
    cyclopentanol 976.22
    tetrahydropyran 2227.6
    tert-amyl methyl ether 426.87
    2,5,8-trioxanonane 818.61
    1-hexene 447.93
    2-isopropoxyethanol 325.82
    2,2,2-trifluoroethanol 390.28
    methyl butyrate 723.71

    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%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.26%