2-Benzyl-2-methyl-3-butenitrile

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  • Identifiers

    CAS number
    97384-48-0

    Molecular formula
    C12H13N

    SMILES
    CC(CC1=CC=CC=C1)(C=C)C#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 67.62%
    Herbal 62.82%
    Spicy 58.75%
    Sweet 57.4%
    Citrus 47.34%
    Floral 42.28%
    Fresh 40.08%
    Aldehydic 34.85%
    Woody 34.23%
    Leafy 33.83%

     

    Flavor
    Bitter 26.91%
    Nitrile 19.21%
    Oriental 18.93%
    Heather 17.7%
    Diterpene 17.69%
    Broom 17.47%
    Low 17.4%
    Styrene 17.35%
    Genet 17.32%
    Cedarleaf 17.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.05 (neutral)

    Molecular weight
    171.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    265°C

    Flash point

    • 119.62 ˚C est.

  • Synonyms

    • 2-Benzyl-2-methyl-3-butenitrile
    • 97384-48-0
    • 2-Benzyl-2-methylbut-3-enenitrile
    • 2-benzyl-2-methyl-3-butenenitrile
    • EC 407-870-4
    • Benzenepropanenitrile, alpha-ethenyl-alpha-methyl-
    • Benzenepropanenitrile, .alpha.-ethenyl-.alpha.-methyl-
    • DTXSID7052650
    • agrumen nitrile
    • SCHEMBL971698
    • DTXCID4031223
    • 2-Methyl-2-phenylmethyl-3-butenenitrile
    • NS00005089
    • 407-870-4

  • Applications

    2-Benzyl-2-methyl-3-butenitrile (CAS 97384-48-0) is primarily used as an organic synthesis intermediate with practical applications across several industries. Common domains include fragrance and flavors, where it serves as an intermediate for aroma compounds; polymers and plastics, as a precursor for nitrile-containing polymers and resins; pharmaceuticals, as a synthetic intermediate in early-stage drug synthesis; coatings and inks, as an intermediate or precursor for functional additives or monomers; and specialty chemical formulations for industrial manufacturing, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 240.53
    methanol 242.32
    isopropanol 171.39
    water 1.24
    ethyl acetate 704.53
    n-propanol 215.99
    acetone 687.78
    n-butanol 192.64
    acetonitrile 530.47
    DMF 934.95
    toluene 231.06
    isobutanol 157.62
    1,4-dioxane 521.72
    methyl acetate 603.39
    THF 670.11
    2-butanone 663.48
    n-pentanol 140.45
    sec-butanol 160.27
    n-hexane 26.79
    ethylene glycol 72.65
    NMP 602.17
    cyclohexane 39.34
    DMSO 690.34
    n-butyl acetate 450.25
    n-octanol 119.5
    chloroform 1050.34
    n-propyl acetate 359.99
    acetic acid 268.89
    dichloromethane 1080.2
    cyclohexanone 730.88
    propylene glycol 99.89
    isopropyl acetate 318.71
    DMAc 644.76
    2-ethoxyethanol 215.3
    isopentanol 163.67
    n-heptane 30.71
    ethyl formate 411.78
    1,2-dichloroethane 699.5
    n-hexanol 236.71
    2-methoxyethanol 323.5
    isobutyl acetate 214.36
    tetrachloromethane 122.97
    n-pentyl acetate 191.48
    transcutol 942.07
    n-heptanol 114.97
    ethylbenzene 142.29
    MIBK 278.52
    2-propoxyethanol 318.84
    tert-butanol 189.76
    MTBE 200.34
    2-butoxyethanol 188.63
    propionic acid 303.55
    o-xylene 136.26
    formic acid 112.32
    diethyl ether 319.17
    m-xylene 155.97
    p-xylene 162.44
    chlorobenzene 364.79
    dimethyl carbonate 297.68
    n-octane 14.47
    formamide 232.9
    cyclopentanone 808.63
    2-pentanone 524.54
    anisole 313.29
    cyclopentyl methyl ether 307.91
    gamma-butyrolactone 847.79
    1-methoxy-2-propanol 288.55
    pyridine 540.73
    3-pentanone 437.9
    furfural 663.74
    n-dodecane 12.84
    diethylene glycol 219.41
    diisopropyl ether 95.01
    tert-amyl alcohol 159.85
    acetylacetone 536.65
    n-hexadecane 14.93
    acetophenone 286.6
    methyl propionate 518.25
    isopentyl acetate 324.73
    trichloroethylene 1239.92
    n-nonanol 103.3
    cyclohexanol 168.83
    benzyl alcohol 189.08
    2-ethylhexanol 152.4
    isooctanol 93.8
    dipropyl ether 217.26
    1,2-dichlorobenzene 318.62
    ethyl lactate 162.32
    propylene carbonate 538.36
    n-methylformamide 490.24
    2-pentanol 141.78
    n-pentane 20.39
    1-propoxy-2-propanol 262.75
    1-methoxy-2-propyl acetate 333.88
    2-(2-methoxypropoxy) propanol 195.97
    mesitylene 98.51
    ε-caprolactone 480.21
    p-cymene 89.42
    epichlorohydrin 798.68
    1,1,1-trichloroethane 567.65
    2-aminoethanol 127.79
    morpholine-4-carbaldehyde 528.61
    sulfolane 778.06
    2,2,4-trimethylpentane 13.94
    2-methyltetrahydrofuran 443.65
    n-hexyl acetate 273.4
    isooctane 14.34
    2-(2-butoxyethoxy)ethanol 259.98
    sec-butyl acetate 223.27
    tert-butyl acetate 287.45
    decalin 30.19
    glycerin 135.91
    diglyme 540.44
    acrylic acid 274.32
    isopropyl myristate 111.43
    n-butyric acid 401.25
    acetyl acetate 359.73
    di(2-ethylhexyl) phthalate 101.34
    ethyl propionate 332.17
    nitromethane 804.82
    1,2-diethoxyethane 324.89
    benzonitrile 320.85
    trioctyl phosphate 79.5
    1-bromopropane 318.08
    gamma-valerolactone 788.79
    n-decanol 78.1
    triethyl phosphate 120.09
    4-methyl-2-pentanol 98.49
    propionitrile 419.72
    vinylene carbonate 524.12
    1,1,2-trichlorotrifluoroethane 459.56
    DMS 268.14
    cumene 97.23
    2-octanol 77.88
    2-hexanone 346.76
    octyl acetate 137.57
    limonene 124.6
    1,2-dimethoxyethane 434.93
    ethyl orthosilicate 113.48
    tributyl phosphate 100.75
    diacetone alcohol 280.34
    N,N-dimethylaniline 185.14
    acrylonitrile 525.69
    aniline 228.27
    1,3-propanediol 158.31
    bromobenzene 395.15
    dibromomethane 637.42
    1,1,2,2-tetrachloroethane 818.31
    2-methyl-cyclohexyl acetate 195.05
    tetrabutyl urea 126.6
    diisobutyl methanol 93.84
    2-phenylethanol 202.43
    styrene 184.21
    dioctyl adipate 159.82
    dimethyl sulfate 371.71
    ethyl butyrate 319.53
    methyl lactate 212.03
    butyl lactate 158.02
    diethyl carbonate 217.57
    propanediol butyl ether 188.93
    triethyl orthoformate 178.94
    p-tert-butyltoluene 84.48
    methyl 4-tert-butylbenzoate 214.42
    morpholine 521.0
    tert-butylamine 116.33
    n-dodecanol 61.68
    dimethoxymethane 470.07
    ethylene carbonate 417.21
    cyrene 205.69
    2-ethoxyethyl acetate 277.31
    2-ethylhexyl acetate 256.69
    1,2,4-trichlorobenzene 338.64
    4-methylpyridine 493.43
    dibutyl ether 167.1
    2,6-dimethyl-4-heptanol 93.84
    DEF 441.29
    dimethyl isosorbide 356.62
    tetrachloroethylene 485.34
    eugenol 203.77
    triacetin 285.96
    span 80 162.25
    1,4-butanediol 75.77
    1,1-dichloroethane 649.13
    2-methyl-1-pentanol 129.69
    methyl formate 441.07
    2-methyl-1-butanol 149.98
    n-decane 20.62
    butyronitrile 386.01
    3,7-dimethyl-1-octanol 113.69
    1-chlorooctane 97.49
    1-chlorotetradecane 39.26
    n-nonane 19.87
    undecane 15.81
    tert-butylcyclohexane 29.42
    cyclooctane 16.31
    cyclopentanol 182.26
    tetrahydropyran 488.61
    tert-amyl methyl ether 156.99
    2,5,8-trioxanonane 343.04
    1-hexene 121.14
    2-isopropoxyethanol 173.63
    2,2,2-trifluoroethanol 139.45
    methyl butyrate 437.64

    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