2,2,4-Trimethyl-4-phenyl-butane-nitrile

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  • Identifiers

    CAS number
    75490-39-0

    Molecular formula
    C13H17N

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 54.67%
    Herbal 48.03%
    Spicy 42.37%
    Green 40.07%
    Grapefruit 38.39%
    Floral 34.89%
    Woody 33.42%
    Lemon 31.85%
    Fresh 30.32%
    Leafy 30.32%

     

    Flavor
    Mild 18.69%
    Green pepper 18.09%
    Creosote 18.0%
    Cedarleaf 17.93%
    Oriental 17.84%
    Nitrile 17.83%
    Diterpene 17.81%
    Delicate 17.68%
    Low 17.62%
    Woody 17.61%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.39 (neutral)

    Molecular weight
    187.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    287°C

    Flash point

    • 128.85 ˚C est.

  • Synonyms

    • 75490-39-0
    • 2,2,4-trimethyl-4-phenyl-butane-nitrile
    • EC 422-580-8
    • Benzenebutanenitrile, alpha,alpha,gamma-trimethyl-
    • Benzenebutanenitrile, .alpha.,.alpha.,.gamma.-trimethyl-
    • Benzenebutanenitrile,alpha,alpha,gamma-trimethyl-
    • 2,2-dimethyl-4-phenylpentanenitrile
    • SCHEMBL235642
    • DTXSID2052499
    • GWCCFAFCQHECBM-UHFFFAOYSA-N
    • 4-Phenyl-2,2,4-trimethylbutannitrile
    • NS00006943
    • 422-580-8

  • Applications

    2,2,4-Trimethyl-4-phenyl-butane-nitrile (CAS 75490-39-0) is primarily used as a chemical intermediate in organic synthesis; in fragrance and cosmetics applications it serves as a precursor for aroma compounds and perfumery ingredients; in polymer and plastics chemistry it can act as a building block for specialty monomers or additive formulations; in coatings, inks, and adhesives it is employed as a synthetic intermediate to support formulation and performance; and it may be considered for other industrial manufacturing contexts subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 546.29
    methanol 684.08
    isopropanol 332.88
    water 0.82
    ethyl acetate 1234.68
    n-propanol 464.12
    acetone 1200.46
    n-butanol 465.25
    acetonitrile 877.91
    DMF 1375.11
    toluene 499.45
    isobutanol 326.36
    1,4-dioxane 1073.54
    methyl acetate 909.35
    THF 1522.76
    2-butanone 982.62
    n-pentanol 334.18
    sec-butanol 291.24
    n-hexane 133.85
    ethylene glycol 107.89
    NMP 945.18
    cyclohexane 149.49
    DMSO 781.9
    n-butyl acetate 1058.28
    n-octanol 237.1
    chloroform 2043.58
    n-propyl acetate 652.92
    acetic acid 475.39
    dichloromethane 1815.45
    cyclohexanone 1315.09
    propylene glycol 145.3
    isopropyl acetate 708.52
    DMAc 822.58
    2-ethoxyethanol 425.01
    isopentanol 406.73
    n-heptane 87.89
    ethyl formate 716.42
    1,2-dichloroethane 1286.13
    n-hexanol 616.42
    2-methoxyethanol 642.99
    isobutyl acetate 430.77
    tetrachloromethane 309.91
    n-pentyl acetate 438.86
    transcutol 1657.63
    n-heptanol 245.55
    ethylbenzene 266.84
    MIBK 588.17
    2-propoxyethanol 760.47
    tert-butanol 406.04
    MTBE 558.37
    2-butoxyethanol 401.97
    propionic acid 489.48
    o-xylene 258.34
    formic acid 190.96
    diethyl ether 841.06
    m-xylene 323.53
    p-xylene 313.71
    chlorobenzene 729.11
    dimethyl carbonate 466.95
    n-octane 34.84
    formamide 304.98
    cyclopentanone 1491.94
    2-pentanone 977.77
    anisole 543.92
    cyclopentyl methyl ether 800.51
    gamma-butyrolactone 1531.98
    1-methoxy-2-propanol 570.75
    pyridine 901.98
    3-pentanone 751.45
    furfural 1084.93
    n-dodecane 24.31
    diethylene glycol 420.84
    diisopropyl ether 277.8
    tert-amyl alcohol 315.91
    acetylacetone 1010.42
    n-hexadecane 28.66
    acetophenone 460.73
    methyl propionate 834.54
    isopentyl acetate 773.53
    trichloroethylene 2158.16
    n-nonanol 191.46
    cyclohexanol 403.25
    benzyl alcohol 325.52
    2-ethylhexanol 349.25
    isooctanol 186.76
    dipropyl ether 533.56
    1,2-dichlorobenzene 641.39
    ethyl lactate 262.67
    propylene carbonate 941.75
    n-methylformamide 697.95
    2-pentanol 315.35
    n-pentane 86.41
    1-propoxy-2-propanol 577.63
    1-methoxy-2-propyl acetate 715.91
    2-(2-methoxypropoxy) propanol 312.74
    mesitylene 212.19
    ε-caprolactone 983.4
    p-cymene 170.14
    epichlorohydrin 1435.28
    1,1,1-trichloroethane 1174.5
    2-aminoethanol 215.78
    morpholine-4-carbaldehyde 954.92
    sulfolane 1309.14
    2,2,4-trimethylpentane 40.5
    2-methyltetrahydrofuran 972.69
    n-hexyl acetate 605.56
    isooctane 40.74
    2-(2-butoxyethoxy)ethanol 478.06
    sec-butyl acetate 429.99
    tert-butyl acetate 661.78
    decalin 78.62
    glycerin 193.16
    diglyme 970.38
    acrylic acid 429.62
    isopropyl myristate 216.97
    n-butyric acid 786.45
    acetyl acetate 688.93
    di(2-ethylhexyl) phthalate 178.22
    ethyl propionate 575.41
    nitromethane 1110.64
    1,2-diethoxyethane 724.08
    benzonitrile 563.47
    trioctyl phosphate 143.22
    1-bromopropane 719.29
    gamma-valerolactone 1571.13
    n-decanol 139.87
    triethyl phosphate 215.31
    4-methyl-2-pentanol 216.87
    propionitrile 724.96
    vinylene carbonate 904.45
    1,1,2-trichlorotrifluoroethane 818.32
    DMS 483.14
    cumene 182.16
    2-octanol 158.17
    2-hexanone 619.58
    octyl acetate 264.2
    limonene 251.94
    1,2-dimethoxyethane 862.7
    ethyl orthosilicate 211.84
    tributyl phosphate 190.36
    diacetone alcohol 543.21
    N,N-dimethylaniline 317.66
    acrylonitrile 796.77
    aniline 419.48
    1,3-propanediol 317.61
    bromobenzene 808.92
    dibromomethane 1196.99
    1,1,2,2-tetrachloroethane 1518.11
    2-methyl-cyclohexyl acetate 374.33
    tetrabutyl urea 213.04
    diisobutyl methanol 188.46
    2-phenylethanol 393.73
    styrene 350.87
    dioctyl adipate 274.15
    dimethyl sulfate 540.77
    ethyl butyrate 610.78
    methyl lactate 340.66
    butyl lactate 310.36
    diethyl carbonate 386.86
    propanediol butyl ether 346.49
    triethyl orthoformate 365.72
    p-tert-butyltoluene 171.64
    methyl 4-tert-butylbenzoate 359.73
    morpholine 1086.87
    tert-butylamine 303.69
    n-dodecanol 106.2
    dimethoxymethane 878.49
    ethylene carbonate 793.9
    cyrene 331.67
    2-ethoxyethyl acetate 595.36
    2-ethylhexyl acetate 611.51
    1,2,4-trichlorobenzene 643.61
    4-methylpyridine 941.54
    dibutyl ether 378.68
    2,6-dimethyl-4-heptanol 188.46
    DEF 826.41
    dimethyl isosorbide 585.63
    tetrachloroethylene 946.53
    eugenol 331.48
    triacetin 488.04
    span 80 293.45
    1,4-butanediol 146.35
    1,1-dichloroethane 1238.71
    2-methyl-1-pentanol 294.47
    methyl formate 638.61
    2-methyl-1-butanol 343.26
    n-decane 44.81
    butyronitrile 812.08
    3,7-dimethyl-1-octanol 215.21
    1-chlorooctane 212.96
    1-chlorotetradecane 76.31
    n-nonane 46.93
    undecane 31.62
    tert-butylcyclohexane 75.59
    cyclooctane 58.16
    cyclopentanol 372.49
    tetrahydropyran 1126.3
    tert-amyl methyl ether 389.4
    2,5,8-trioxanonane 535.73
    1-hexene 420.35
    2-isopropoxyethanol 337.96
    2,2,2-trifluoroethanol 215.27
    methyl butyrate 731.56

    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