2-Cyclohexylidene-2-phenylacetonitrile

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  • Identifiers

    CAS number
    10461-98-0

    Molecular formula
    C14H15N

    SMILES
    C1CCC(=C(C#N)C2=CC=CC=C2)CC1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 78.8%
    Fresh 50.18%
    Rose 37.69%
    Muguet 35.94%
    Ozone 35.71%
    Citrus 35.63%
    Green 35.54%
    Lily 35.49%
    Geranium 31.12%
    Grapefruit 30.92%

     

    Flavor
    Bitter 47.27%
    Nitrile 21.79%
    Oriental 19.32%
    Animal 19.27%
    Very strong 18.95%
    Lovage 18.73%
    Indole 18.68%
    Moth ball 18.35%
    Naphthelene 18.2%
    Diterpene 18.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.62 (neutral)

    Molecular weight
    197.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 154.85 ˚C est.

  • Synonyms

    • 2-cyclohexylidene-2-phenylacetonitrile
    • 10461-98-0
    • Benzeneacetonitrile, a-cyclohexylidene-
    • Benzeneacetonitrile, alpha-cyclohexylidene-
    • AI3-04983
    • Benzeneacetonitrile, .alpha.-cyclohexylidene-
    • (S)-.alpha.,alpha.,4-trimethylcyclohex-3-ene-1-methylacetate
    • EC 423-740-1
    • NSC 408284
    • Cyclohexylidenephenylacetonitrile
    • peony acetonitrile
    • NSC408284
    • Cyclohexylidenphenylacetonitril
    • SCHEMBL586754
    • DTXSID5051527
    • cyclohexylidene(phenyl)acetonitrile
    • STK685319
    • AKOS005598719
    • NSC-408284
    • 2-cyclohexyl-2-cyclohexylideneacetonitrile
    • DS-006837
    • 2-CYCLOHEXYLIDEN-2-PHENYLACETONITRILE
    • NS00004146
    • 600-592-6
    • Peonile

  • Applications

    2-Cyclohexylidene-2-phenylacetonitrile (CAS 10461-98-0) is primarily used as an organic synthesis intermediate. It serves as a vinyl nitrile building block for preparing aryl- and cyclohexylidene-substituted nitrile derivatives and related scaffolds, enabling the synthesis of complex molecules for pharmaceutical and agrochemical research. It is also used as a reactive intermediate in polymer and coatings chemistry, enabling the development of specialty monomers and crosslinkable systems. Additionally, it can function as a starting material for advanced synthetic routes and for functional motifs in industrial R&D, with applications subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 217.27
    methanol 267.85
    isopropanol 129.07
    water 0.45
    ethyl acetate 560.58
    n-propanol 207.45
    acetone 1160.06
    n-butanol 167.45
    acetonitrile 583.41
    DMF 2613.87
    toluene 284.02
    isobutanol 125.09
    1,4-dioxane 728.72
    methyl acetate 580.18
    THF 1089.13
    2-butanone 687.6
    n-pentanol 101.06
    sec-butanol 92.06
    n-hexane 16.45
    ethylene glycol 116.75
    NMP 1329.89
    cyclohexane 57.33
    DMSO 1346.0
    n-butyl acetate 289.73
    n-octanol 72.11
    chloroform 1921.83
    n-propyl acetate 259.74
    acetic acid 382.03
    dichloromethane 2075.16
    cyclohexanone 1241.0
    propylene glycol 99.22
    isopropyl acetate 251.77
    DMAc 954.28
    2-ethoxyethanol 177.32
    isopentanol 114.25
    n-heptane 19.04
    ethyl formate 537.48
    1,2-dichloroethane 1460.38
    n-hexanol 133.5
    2-methoxyethanol 438.56
    isobutyl acetate 153.65
    tetrachloromethane 168.47
    n-pentyl acetate 175.78
    transcutol 548.17
    n-heptanol 73.04
    ethylbenzene 111.05
    MIBK 233.27
    2-propoxyethanol 248.02
    tert-butanol 98.09
    MTBE 93.37
    2-butoxyethanol 158.47
    propionic acid 344.52
    o-xylene 118.42
    formic acid 133.5
    diethyl ether 242.06
    m-xylene 136.49
    p-xylene 132.92
    chlorobenzene 649.42
    dimethyl carbonate 440.2
    n-octane 10.54
    formamide 332.02
    cyclopentanone 1624.43
    2-pentanone 561.55
    anisole 242.6
    cyclopentyl methyl ether 375.39
    gamma-butyrolactone 1693.81
    1-methoxy-2-propanol 288.19
    pyridine 1219.66
    3-pentanone 462.11
    furfural 1241.5
    n-dodecane 9.65
    diethylene glycol 221.57
    diisopropyl ether 52.71
    tert-amyl alcohol 68.03
    acetylacetone 790.93
    n-hexadecane 11.39
    acetophenone 290.28
    methyl propionate 592.9
    isopentyl acetate 203.0
    trichloroethylene 2669.42
    n-nonanol 66.94
    cyclohexanol 182.62
    benzyl alcohol 202.19
    2-ethylhexanol 80.36
    isooctanol 60.35
    dipropyl ether 131.92
    1,2-dichlorobenzene 507.72
    ethyl lactate 144.93
    propylene carbonate 856.09
    n-methylformamide 983.69
    2-pentanol 82.41
    n-pentane 16.45
    1-propoxy-2-propanol 171.5
    1-methoxy-2-propyl acetate 261.87
    2-(2-methoxypropoxy) propanol 119.72
    mesitylene 80.05
    ε-caprolactone 738.77
    p-cymene 60.81
    epichlorohydrin 1472.97
    1,1,1-trichloroethane 842.07
    2-aminoethanol 145.02
    morpholine-4-carbaldehyde 901.93
    sulfolane 1491.19
    2,2,4-trimethylpentane 6.57
    2-methyltetrahydrofuran 507.88
    n-hexyl acetate 219.92
    isooctane 6.86
    2-(2-butoxyethoxy)ethanol 179.77
    sec-butyl acetate 136.68
    tert-butyl acetate 199.2
    decalin 22.9
    glycerin 162.06
    diglyme 452.79
    acrylic acid 417.8
    isopropyl myristate 80.77
    n-butyric acid 438.94
    acetyl acetate 392.89
    di(2-ethylhexyl) phthalate 80.57
    ethyl propionate 252.71
    nitromethane 1252.51
    1,2-diethoxyethane 216.49
    benzonitrile 412.32
    trioctyl phosphate 64.1
    1-bromopropane 443.58
    gamma-valerolactone 1467.9
    n-decanol 51.82
    triethyl phosphate 91.4
    4-methyl-2-pentanol 50.54
    propionitrile 463.82
    vinylene carbonate 864.75
    1,1,2-trichlorotrifluoroethane 761.96
    DMS 297.54
    cumene 66.32
    2-octanol 48.47
    2-hexanone 257.73
    octyl acetate 109.38
    limonene 88.41
    1,2-dimethoxyethane 450.78
    ethyl orthosilicate 76.24
    tributyl phosphate 77.41
    diacetone alcohol 209.18
    N,N-dimethylaniline 142.69
    acrylonitrile 787.36
    aniline 311.05
    1,3-propanediol 183.05
    bromobenzene 723.28
    dibromomethane 1133.23
    1,1,2,2-tetrachloroethane 1689.39
    2-methyl-cyclohexyl acetate 131.23
    tetrabutyl urea 114.15
    diisobutyl methanol 50.07
    2-phenylethanol 162.69
    styrene 178.96
    dioctyl adipate 130.34
    dimethyl sulfate 618.67
    ethyl butyrate 204.97
    methyl lactate 279.2
    butyl lactate 136.39
    diethyl carbonate 154.46
    propanediol butyl ether 131.78
    triethyl orthoformate 116.93
    p-tert-butyltoluene 53.59
    methyl 4-tert-butylbenzoate 169.57
    morpholine 731.35
    tert-butylamine 57.41
    n-dodecanol 40.76
    dimethoxymethane 866.08
    ethylene carbonate 677.47
    cyrene 187.73
    2-ethoxyethyl acetate 243.33
    2-ethylhexyl acetate 160.43
    1,2,4-trichlorobenzene 530.78
    4-methylpyridine 771.08
    dibutyl ether 106.34
    2,6-dimethyl-4-heptanol 50.07
    DEF 633.03
    dimethyl isosorbide 265.55
    tetrachloroethylene 977.73
    eugenol 170.39
    triacetin 219.29
    span 80 121.96
    1,4-butanediol 78.13
    1,1-dichloroethane 999.46
    2-methyl-1-pentanol 79.39
    methyl formate 883.31
    2-methyl-1-butanol 100.97
    n-decane 14.57
    butyronitrile 395.38
    3,7-dimethyl-1-octanol 64.07
    1-chlorooctane 78.25
    1-chlorotetradecane 32.09
    n-nonane 13.79
    undecane 11.54
    tert-butylcyclohexane 16.56
    cyclooctane 15.7
    cyclopentanol 269.92
    tetrahydropyran 658.85
    tert-amyl methyl ether 73.06
    2,5,8-trioxanonane 256.67
    1-hexene 79.43
    2-isopropoxyethanol 118.63
    2,2,2-trifluoroethanol 177.23
    methyl butyrate 387.64

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.052 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.94 %
Category 2
Products applied to the axillae
 0.027 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.94 %
Category 3
Products applied to the face/body using fingertips
 0.47 % Category 8
Products with significant anogenital exposure
 0.043 %
Category 4
Products related to fine fragrance
 0.52 % Category 9
Products with body and hand exposure, primarily rinse off
 1 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.13 % Category 10A
Household care products with mostly hand contact
 2.9 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.13 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 3.6 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.13 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.043 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.043 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.043 %
Category 6
Products with oral and lip exposure
 0.052 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction