Benzenehexanenitrile, gamma-methyl-

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  • Identifiers

    CAS number
    68555-31-7

    Molecular formula
    C13H17N

    SMILES
    CC(CCC#N)CCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Floral 76.65%
    Green 59.31%
    Citrus 56.7%
    Fresh 56.07%
    Sweet 47.44%
    Waxy 46.24%
    Aldehydic 44.1%
    Lily 42.84%
    Metallic 42.01%
    Rose 40.97%

     

    Flavor
    Nitrile 19.02%
    Delicate 18.93%
    Terpentine 18.66%
    Creosote 18.55%
    Diterpene 18.44%
    Mild 18.23%
    Low 18.22%
    Thymol 18.17%
    Skunky 18.06%
    Cedarleaf 17.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.41 (neutral)

    Molecular weight
    187.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 132.84 ˚C est.

  • Synonyms

    • gamma-Methylbenzenehexanenitrile
    • Benzenehexanenitrile, .gamma.-methyl-
    • Benzenehexanenitrile, gamma-methyl-
    • EINECS 271-422-2
    • DTXSID80887457
    • RefChem:117597
    • DTXCID301026751
    • 271-422-2
    • 4-methyl-6-phenylhexanenitrile
    • 68555-31-7
    • SCHEMBL4867233
    • MJQFJAHXUKARCW-UHFFFAOYSA-N
    • gamma-methyl benzene hexane nitrile
    • NS00012847
    • 68555-31-7

  • Applications

    Benzenehexanenitrile, gamma-methyl- (CAS 68555-31-7) is commonly used as an intermediate in organic synthesis and as a building block for specialty polymers and high-performance plastics; it serves as a precursor for the synthesis of nitrile-functional compounds used in coatings, inks, and adhesives; it is regarded as a precursor for nitrile monomers for functional polymer materials used in coatings, dielectrics, and electronics; it may be incorporated into plastic formulations and other functional materials, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1224.99
    methanol 1252.89
    isopropanol 697.12
    water 0.18
    ethyl acetate 3030.86
    n-propanol 858.32
    acetone 3684.95
    n-butanol 653.27
    acetonitrile 2267.54
    DMF 2068.77
    toluene 678.41
    isobutanol 446.4
    1,4-dioxane 3126.33
    methyl acetate 1908.61
    THF 2766.85
    2-butanone 2304.36
    n-pentanol 454.83
    sec-butanol 449.9
    n-hexane 85.36
    ethylene glycol 219.73
    NMP 787.12
    cyclohexane 180.51
    DMSO 3147.34
    n-butyl acetate 1255.09
    n-octanol 142.27
    chloroform 3209.89
    n-propyl acetate 1116.51
    acetic acid 819.27
    dichloromethane 3550.36
    cyclohexanone 2179.41
    propylene glycol 353.48
    isopropyl acetate 1119.45
    DMAc 1353.82
    2-ethoxyethanol 819.59
    isopentanol 414.33
    n-heptane 69.4
    ethyl formate 1012.16
    1,2-dichloroethane 2684.82
    n-hexanol 559.34
    2-methoxyethanol 1395.91
    isobutyl acetate 530.48
    tetrachloromethane 324.36
    n-pentyl acetate 377.24
    transcutol 3182.16
    n-heptanol 154.88
    ethylbenzene 235.06
    MIBK 644.72
    2-propoxyethanol 955.59
    tert-butanol 576.42
    MTBE 784.23
    2-butoxyethanol 352.96
    propionic acid 843.83
    o-xylene 227.6
    formic acid 200.52
    diethyl ether 1922.87
    m-xylene 294.8
    p-xylene 272.23
    chlorobenzene 922.81
    dimethyl carbonate 574.11
    n-octane 21.43
    formamide 438.76
    cyclopentanone 2194.99
    2-pentanone 1771.89
    anisole 620.38
    cyclopentyl methyl ether 915.82
    gamma-butyrolactone 2001.92
    1-methoxy-2-propanol 954.05
    pyridine 2219.1
    3-pentanone 1261.8
    furfural 1330.9
    n-dodecane 18.17
    diethylene glycol 657.31
    diisopropyl ether 306.52
    tert-amyl alcohol 340.63
    acetylacetone 1898.59
    n-hexadecane 21.4
    acetophenone 520.49
    methyl propionate 1675.5
    isopentyl acetate 784.14
    trichloroethylene 3530.11
    n-nonanol 127.53
    cyclohexanol 461.37
    benzyl alcohol 374.12
    2-ethylhexanol 277.33
    isooctanol 123.01
    dipropyl ether 716.87
    1,2-dichlorobenzene 651.74
    ethyl lactate 287.71
    propylene carbonate 961.79
    n-methylformamide 1046.61
    2-pentanol 370.91
    n-pentane 57.45
    1-propoxy-2-propanol 695.87
    1-methoxy-2-propyl acetate 934.65
    2-(2-methoxypropoxy) propanol 338.18
    mesitylene 161.36
    ε-caprolactone 1293.53
    p-cymene 117.44
    epichlorohydrin 2412.82
    1,1,1-trichloroethane 1635.0
    2-aminoethanol 412.34
    morpholine-4-carbaldehyde 1214.39
    sulfolane 1587.99
    2,2,4-trimethylpentane 22.28
    2-methyltetrahydrofuran 1443.26
    n-hexyl acetate 464.96
    isooctane 24.93
    2-(2-butoxyethoxy)ethanol 547.41
    sec-butyl acetate 545.9
    tert-butyl acetate 834.73
    decalin 56.59
    glycerin 351.59
    diglyme 1467.52
    acrylic acid 641.79
    isopropyl myristate 179.76
    n-butyric acid 1151.17
    acetyl acetate 1329.2
    di(2-ethylhexyl) phthalate 132.91
    ethyl propionate 899.91
    nitromethane 2410.75
    1,2-diethoxyethane 1360.68
    benzonitrile 648.16
    trioctyl phosphate 97.82
    1-bromopropane 1163.07
    gamma-valerolactone 2327.72
    n-decanol 96.75
    triethyl phosphate 206.14
    4-methyl-2-pentanol 176.81
    propionitrile 1337.35
    vinylene carbonate 975.07
    1,1,2-trichlorotrifluoroethane 1162.68
    DMS 564.97
    cumene 121.5
    2-octanol 93.53
    2-hexanone 969.06
    octyl acetate 207.12
    limonene 191.17
    1,2-dimethoxyethane 1622.47
    ethyl orthosilicate 203.6
    tributyl phosphate 141.25
    diacetone alcohol 614.44
    N,N-dimethylaniline 258.03
    acrylonitrile 1475.45
    aniline 594.78
    1,3-propanediol 569.88
    bromobenzene 1043.47
    dibromomethane 2102.17
    1,1,2,2-tetrachloroethane 2536.09
    2-methyl-cyclohexyl acetate 343.89
    tetrabutyl urea 170.71
    diisobutyl methanol 157.66
    2-phenylethanol 370.64
    styrene 387.23
    dioctyl adipate 251.91
    dimethyl sulfate 680.75
    ethyl butyrate 817.47
    methyl lactate 432.0
    butyl lactate 262.63
    diethyl carbonate 477.17
    propanediol butyl ether 291.24
    triethyl orthoformate 418.72
    p-tert-butyltoluene 117.69
    methyl 4-tert-butylbenzoate 269.26
    morpholine 2982.09
    tert-butylamine 320.65
    n-dodecanol 80.07
    dimethoxymethane 1693.6
    ethylene carbonate 927.36
    cyrene 282.25
    2-ethoxyethyl acetate 713.56
    2-ethylhexyl acetate 564.41
    1,2,4-trichlorobenzene 673.08
    4-methylpyridine 1489.33
    dibutyl ether 416.31
    2,6-dimethyl-4-heptanol 157.66
    DEF 1281.39
    dimethyl isosorbide 558.38
    tetrachloroethylene 1515.05
    eugenol 275.48
    triacetin 513.2
    span 80 270.32
    1,4-butanediol 218.54
    1,1-dichloroethane 2106.35
    2-methyl-1-pentanol 278.27
    methyl formate 787.12
    2-methyl-1-butanol 336.97
    n-decane 31.31
    butyronitrile 1166.39
    3,7-dimethyl-1-octanol 164.63
    1-chlorooctane 142.21
    1-chlorotetradecane 57.42
    n-nonane 30.46
    undecane 22.9
    tert-butylcyclohexane 46.13
    cyclooctane 46.77
    cyclopentanol 448.56
    tetrahydropyran 2659.22
    tert-amyl methyl ether 390.93
    2,5,8-trioxanonane 765.54
    1-hexene 403.93
    2-isopropoxyethanol 507.55
    2,2,2-trifluoroethanol 226.61
    methyl butyrate 1137.7

    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