Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-

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  • Identifiers

    CAS number
    134123-93-6

    Molecular formula
    C13H17N

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

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Herbal 56.45%
    Spicy 50.08%
    Citrus 46.41%
    Green 37.13%
    Lemon 30.4%
    Woody 29.44%
    Leathery 26.9%
    Ozone 26.76%
    Leafy 26.19%
    Fresh 26.09%

     

    Flavor
    Woody 25.2%
    Mild 22.28%
    Herbal 20.27%
    Spice 19.83%
    Green 19.45%
    Creosote 19.23%
    Styrene 18.99%
    Wood 18.94%
    Green pepper 18.88%
    Thymol 18.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.68 (neutral)

    Molecular weight
    187.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    294°C

    Flash point

    • 126.98 ˚C est.

  • Synonyms

    • 134123-93-6
    • 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile
    • Benzenepropanenitrile,4-ethyl-.alpha.,.alpha.-dimethyl-
    • Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-
    • Benzenepropanenitrile, 4-ethyl-.alpha.,.alpha.-dimethyl-
    • floral nitrile
    • SCHEMBL971292
    • DTXSID2051683
    • NWMCCMGWYCKNJR-UHFFFAOYSA-N
    • AKOS014713861
    • NS00012391

  • Applications

    Chemical name: Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl- (CAS 134123-93-6) is primarily used as a synthetic building block in organic chemistry, serving as an intermediate for the preparation of more complex nitrile- or aryl-substituted compounds. It is commonly evaluated for fragrance-related applications as an odorant or fragrance intermediate in perfumery and flavor synthesis. It can function as a precursor in polymer and plastics chemistry, contributing to specialty monomers or crosslinking agents. In coatings and inks, it may be used as a reactive intermediate or processing aid. It is also considered as an auxiliary intermediate for pharmaceutical or fine chemical manufacturing, subject to regulatory control and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 337.93
    methanol 398.6
    isopropanol 220.11
    water 0.62
    ethyl acetate 883.59
    n-propanol 275.96
    acetone 877.25
    n-butanol 294.44
    acetonitrile 559.04
    DMF 1255.06
    toluene 304.67
    isobutanol 217.77
    1,4-dioxane 779.79
    methyl acetate 697.95
    THF 1015.48
    2-butanone 716.96
    n-pentanol 241.24
    sec-butanol 200.5
    n-hexane 127.21
    ethylene glycol 87.65
    NMP 745.07
    cyclohexane 100.02
    DMSO 562.49
    n-butyl acetate 777.7
    n-octanol 206.85
    chloroform 1464.44
    n-propyl acetate 518.67
    acetic acid 337.39
    dichloromethane 1221.46
    cyclohexanone 869.9
    propylene glycol 114.15
    isopropyl acetate 612.65
    DMAc 914.95
    2-ethoxyethanol 360.25
    isopentanol 299.18
    n-heptane 78.45
    ethyl formate 463.91
    1,2-dichloroethane 887.01
    n-hexanol 445.53
    2-methoxyethanol 478.04
    isobutyl acetate 395.15
    tetrachloromethane 218.27
    n-pentyl acetate 360.25
    transcutol 1339.87
    n-heptanol 192.82
    ethylbenzene 222.41
    MIBK 491.11
    2-propoxyethanol 598.95
    tert-butanol 326.87
    MTBE 490.78
    2-butoxyethanol 343.45
    propionic acid 332.08
    o-xylene 197.68
    formic acid 130.3
    diethyl ether 601.45
    m-xylene 251.03
    p-xylene 265.01
    chlorobenzene 474.76
    dimethyl carbonate 404.61
    n-octane 42.2
    formamide 211.65
    cyclopentanone 1027.47
    2-pentanone 735.09
    anisole 462.0
    cyclopentyl methyl ether 576.88
    gamma-butyrolactone 1003.0
    1-methoxy-2-propanol 455.44
    pyridine 538.2
    3-pentanone 584.47
    furfural 735.57
    n-dodecane 30.59
    diethylene glycol 364.77
    diisopropyl ether 256.15
    tert-amyl alcohol 259.58
    acetylacetone 860.1
    n-hexadecane 35.01
    acetophenone 393.34
    methyl propionate 623.4
    isopentyl acetate 642.26
    trichloroethylene 1521.69
    n-nonanol 175.62
    cyclohexanol 262.15
    benzyl alcohol 253.51
    2-ethylhexanol 286.27
    isooctanol 164.77
    dipropyl ether 426.66
    1,2-dichlorobenzene 473.09
    ethyl lactate 231.64
    propylene carbonate 658.76
    n-methylformamide 470.1
    2-pentanol 233.89
    n-pentane 70.46
    1-propoxy-2-propanol 458.44
    1-methoxy-2-propyl acetate 615.04
    2-(2-methoxypropoxy) propanol 296.2
    mesitylene 178.01
    ε-caprolactone 688.61
    p-cymene 146.52
    epichlorohydrin 995.37
    1,1,1-trichloroethane 917.66
    2-aminoethanol 150.39
    morpholine-4-carbaldehyde 761.1
    sulfolane 940.2
    2,2,4-trimethylpentane 39.4
    2-methyltetrahydrofuran 657.43
    n-hexyl acetate 495.48
    isooctane 42.31
    2-(2-butoxyethoxy)ethanol 433.28
    sec-butyl acetate 394.77
    tert-butyl acetate 626.03
    decalin 77.18
    glycerin 164.08
    diglyme 831.92
    acrylic acid 301.22
    isopropyl myristate 209.14
    n-butyric acid 540.15
    acetyl acetate 583.24
    di(2-ethylhexyl) phthalate 164.68
    ethyl propionate 466.18
    nitromethane 801.32
    1,2-diethoxyethane 628.07
    benzonitrile 386.19
    trioctyl phosphate 129.84
    1-bromopropane 505.07
    gamma-valerolactone 1077.34
    n-decanol 134.37
    triethyl phosphate 196.39
    4-methyl-2-pentanol 189.34
    propionitrile 468.7
    vinylene carbonate 632.73
    1,1,2-trichlorotrifluoroethane 658.49
    DMS 451.95
    cumene 163.26
    2-octanol 140.0
    2-hexanone 521.2
    octyl acetate 247.18
    limonene 214.75
    1,2-dimethoxyethane 716.07
    ethyl orthosilicate 195.59
    tributyl phosphate 177.64
    diacetone alcohol 481.64
    N,N-dimethylaniline 295.29
    acrylonitrile 523.82
    aniline 289.38
    1,3-propanediol 222.48
    bromobenzene 541.26
    dibromomethane 785.15
    1,1,2,2-tetrachloroethane 1232.97
    2-methyl-cyclohexyl acetate 330.84
    tetrabutyl urea 204.45
    diisobutyl methanol 170.81
    2-phenylethanol 308.37
    styrene 274.64
    dioctyl adipate 261.56
    dimethyl sulfate 489.95
    ethyl butyrate 484.59
    methyl lactate 294.33
    butyl lactate 264.5
    diethyl carbonate 322.56
    propanediol butyl ether 291.62
    triethyl orthoformate 304.41
    p-tert-butyltoluene 154.73
    methyl 4-tert-butylbenzoate 331.4
    morpholine 732.39
    tert-butylamine 236.57
    n-dodecanol 108.42
    dimethoxymethane 705.22
    ethylene carbonate 553.34
    cyrene 301.43
    2-ethoxyethyl acetate 495.94
    2-ethylhexyl acetate 513.21
    1,2,4-trichlorobenzene 492.56
    4-methylpyridine 617.27
    dibutyl ether 346.6
    2,6-dimethyl-4-heptanol 170.81
    DEF 685.22
    dimethyl isosorbide 529.31
    tetrachloroethylene 757.8
    eugenol 306.65
    triacetin 432.89
    span 80 262.69
    1,4-butanediol 119.22
    1,1-dichloroethane 876.09
    2-methyl-1-pentanol 237.17
    methyl formate 451.1
    2-methyl-1-butanol 241.79
    n-decane 52.08
    butyronitrile 516.55
    3,7-dimethyl-1-octanol 199.59
    1-chlorooctane 200.85
    1-chlorotetradecane 82.03
    n-nonane 54.92
    undecane 38.32
    tert-butylcyclohexane 82.41
    cyclooctane 46.66
    cyclopentanol 239.46
    tetrahydropyran 685.8
    tert-amyl methyl ether 354.65
    2,5,8-trioxanonane 491.11
    1-hexene 340.53
    2-isopropoxyethanol 307.02
    2,2,2-trifluoroethanol 167.14
    methyl butyrate 569.83

    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