2-Phenylhexanenitrile

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  • Identifiers

    CAS number
    3508-98-3

    Molecular formula
    C12H15N

    SMILES
    CCCCC(C#N)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 80.04%
    Floral 54.6%
    Metallic 40.06%
    Leafy 36.21%
    Citrus 36.2%
    Herbal 36.06%
    Fresh 35.83%
    Balsamic 32.57%
    Waxy 31.57%
    Spicy 31.53%

     

    Flavor
    Bitter 22.09%
    Nitrile 19.16%
    Mild 18.51%
    Creosote 18.11%
    Cedarleaf 17.97%
    Oriental 17.83%
    Diterpene 17.8%
    Terpentine 17.78%
    Delicate 17.71%
    Low 17.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.48 (neutral)

    Molecular weight
    173.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 127.46 ˚C est.

  • Synonyms

    • 2-phenylhexanenitrile
    • 3508-98-3
    • Benzeneacetonitrile, alpha-butyl-
    • alpha-Butylbenzeneacetonitrile
    • Benzeneacetonitrile, .alpha.-butyl-
    • DTXSID2052027
    • EC 423-460-8
    • NSC 41712
    • 2-phenyl-hexanenitrile
    • clover nitrile
    • 2-phenylhexane nitrile
    • n-butylphenylacetonitrile
    • alpha-butyl phenylacetonitrile
    • SCHEMBL1445763
    • DTXCID4030594
    • NSC41712
    • NSC-41712
    • AKOS016003232
    • NS00007668
    • 423-460-8

  • Applications

    2-Phenylhexanenitrile (CAS 3508-98-3) is primarily used as a synthetic intermediate in organic chemistry. In pharmaceutical development, it serves as a building block for the preparation of amines, amides, and heterocyclic compounds that are explored as potential drug candidates or intermediates. In agrochemical applications, it is evaluated as a versatile precursor for scaffolds used in herbicides or pesticides after further functionalization. It also serves as a building block for fine and specialty chemicals, where aryl–alkyl nitrile motifs are transformed into downstream products. Additionally, it is used in research and development of nitrile-chemistry routes to introduce aryl–alkyl nitrile motifs and to perform transformations such as reduction, hydrolysis, or coupling to yield amines, other nitrile derivatives, or related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2434.58
    methanol 2615.58
    isopropanol 1397.41
    water 0.63
    ethyl acetate 4389.73
    n-propanol 1749.08
    acetone 6598.41
    n-butanol 1447.23
    acetonitrile 4324.5
    DMF 8146.49
    toluene 1102.76
    isobutanol 1076.42
    1,4-dioxane 3502.72
    methyl acetate 3145.5
    THF 4148.28
    2-butanone 3518.29
    n-pentanol 735.89
    sec-butanol 867.23
    n-hexane 153.1
    ethylene glycol 502.16
    NMP 3565.78
    cyclohexane 394.34
    DMSO 6610.53
    n-butyl acetate 2273.54
    n-octanol 312.84
    chloroform 6428.46
    n-propyl acetate 1654.72
    acetic acid 2037.8
    dichloromethane 7808.42
    cyclohexanone 4743.29
    propylene glycol 537.79
    isopropyl acetate 1628.45
    DMAc 2713.88
    2-ethoxyethanol 1005.39
    isopentanol 856.44
    n-heptane 121.17
    ethyl formate 2432.29
    1,2-dichloroethane 6108.96
    n-hexanol 1068.36
    2-methoxyethanol 2421.37
    isobutyl acetate 742.16
    tetrachloromethane 734.48
    n-pentyl acetate 730.03
    transcutol 3214.68
    n-heptanol 302.32
    ethylbenzene 402.29
    MIBK 1071.44
    2-propoxyethanol 1438.9
    tert-butanol 976.32
    MTBE 931.44
    2-butoxyethanol 602.8
    propionic acid 1848.49
    o-xylene 390.28
    formic acid 583.86
    diethyl ether 2318.94
    m-xylene 513.45
    p-xylene 470.38
    chlorobenzene 2044.88
    dimethyl carbonate 1313.72
    n-octane 44.46
    formamide 1432.29
    cyclopentanone 5175.43
    2-pentanone 3288.21
    anisole 977.38
    cyclopentyl methyl ether 1816.36
    gamma-butyrolactone 5139.17
    1-methoxy-2-propanol 1616.95
    pyridine 3945.82
    3-pentanone 2191.09
    furfural 3293.67
    n-dodecane 34.9
    diethylene glycol 1005.9
    diisopropyl ether 408.26
    tert-amyl alcohol 569.37
    acetylacetone 3243.21
    n-hexadecane 41.74
    acetophenone 910.2
    methyl propionate 3146.42
    isopentyl acetate 1225.68
    trichloroethylene 8698.4
    n-nonanol 250.77
    cyclohexanol 1182.22
    benzyl alcohol 691.32
    2-ethylhexanol 477.06
    isooctanol 224.08
    dipropyl ether 917.19
    1,2-dichlorobenzene 1520.81
    ethyl lactate 478.83
    propylene carbonate 2557.47
    n-methylformamide 3728.37
    2-pentanol 752.71
    n-pentane 145.31
    1-propoxy-2-propanol 1044.2
    1-methoxy-2-propyl acetate 1323.16
    2-(2-methoxypropoxy) propanol 407.56
    mesitylene 278.87
    ε-caprolactone 2852.75
    p-cymene 194.47
    epichlorohydrin 4813.06
    1,1,1-trichloroethane 3591.31
    2-aminoethanol 795.71
    morpholine-4-carbaldehyde 2626.76
    sulfolane 4601.82
    2,2,4-trimethylpentane 41.17
    2-methyltetrahydrofuran 2517.0
    n-hexyl acetate 922.01
    isooctane 43.43
    2-(2-butoxyethoxy)ethanol 694.43
    sec-butyl acetate 750.37
    tert-butyl acetate 1166.31
    decalin 110.69
    glycerin 591.35
    diglyme 1768.53
    acrylic acid 1684.6
    isopropyl myristate 299.63
    n-butyric acid 2631.94
    acetyl acetate 1987.36
    di(2-ethylhexyl) phthalate 215.85
    ethyl propionate 1348.91
    nitromethane 5610.55
    1,2-diethoxyethane 1424.93
    benzonitrile 1353.11
    trioctyl phosphate 184.62
    1-bromopropane 2474.31
    gamma-valerolactone 4612.74
    n-decanol 183.0
    triethyl phosphate 294.96
    4-methyl-2-pentanol 306.26
    propionitrile 2532.09
    vinylene carbonate 2480.44
    1,1,2-trichlorotrifluoroethane 2401.1
    DMS 978.4
    cumene 205.21
    2-octanol 187.07
    2-hexanone 1364.02
    octyl acetate 389.42
    limonene 346.17
    1,2-dimethoxyethane 2032.4
    ethyl orthosilicate 275.63
    tributyl phosphate 256.58
    diacetone alcohol 979.36
    N,N-dimethylaniline 440.89
    acrylonitrile 3334.41
    aniline 1193.42
    1,3-propanediol 1190.35
    bromobenzene 2340.04
    dibromomethane 4623.18
    1,1,2,2-tetrachloroethane 5602.86
    2-methyl-cyclohexyl acetate 516.97
    tetrabutyl urea 346.06
    diisobutyl methanol 245.11
    2-phenylethanol 668.14
    styrene 727.25
    dioctyl adipate 422.88
    dimethyl sulfate 1648.6
    ethyl butyrate 1196.83
    methyl lactate 853.26
    butyl lactate 498.09
    diethyl carbonate 688.33
    propanediol butyl ether 522.24
    triethyl orthoformate 579.53
    p-tert-butyltoluene 176.32
    methyl 4-tert-butylbenzoate 457.13
    morpholine 3783.69
    tert-butylamine 522.52
    n-dodecanol 144.01
    dimethoxymethane 3215.18
    ethylene carbonate 2239.67
    cyrene 442.4
    2-ethoxyethyl acetate 1040.32
    2-ethylhexyl acetate 885.37
    1,2,4-trichlorobenzene 1494.8
    4-methylpyridine 3053.74
    dibutyl ether 607.09
    2,6-dimethyl-4-heptanol 245.11
    DEF 2983.77
    dimethyl isosorbide 799.15
    tetrachloroethylene 3381.55
    eugenol 469.46
    triacetin 735.39
    span 80 401.4
    1,4-butanediol 381.89
    1,1-dichloroethane 4854.09
    2-methyl-1-pentanol 490.38
    methyl formate 2887.78
    2-methyl-1-butanol 765.34
    n-decane 59.19
    butyronitrile 2346.96
    3,7-dimethyl-1-octanol 276.9
    1-chlorooctane 310.32
    1-chlorotetradecane 112.53
    n-nonane 60.48
    undecane 44.45
    tert-butylcyclohexane 80.75
    cyclooctane 100.47
    cyclopentanol 1246.59
    tetrahydropyran 3809.0
    tert-amyl methyl ether 511.19
    2,5,8-trioxanonane 877.67
    1-hexene 673.38
    2-isopropoxyethanol 597.58
    2,2,2-trifluoroethanol 633.28
    methyl butyrate 1939.73

    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