Cyclohexylphenylacetonitrile

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  • Identifiers

    CAS number
    3893-23-0

    Molecular formula
    C14H17N

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Green 68.32%
    Floral 67.32%
    Fresh 43.99%
    Citrus 35.47%
    Metallic 35.03%
    Spicy 34.74%
    Herbal 33.73%
    Muguet 33.35%
    Aldehydic 33.04%
    Balsamic 32.37%

     

    Flavor
    Bitter 28.92%
    Nitrile 20.1%
    Oriental 18.54%
    Terpentine 18.45%
    Alkaline 18.32%
    Very strong 18.26%
    Cedarleaf 18.26%
    Diterpene 18.18%
    Indole 18.16%
    Low 18.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.03 (neutral)

    Molecular weight
    199.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    328°C

    Flash point

    • 148.69 ˚C est.

  • Synonyms

    • 3893-23-0
    • Cyclohexylphenylacetonitrile
    • EINECS 223-442-8
    • AI3-04927
    • NSC 506
    • DTXSID801304150
    • Benzeneacetonitrile, alpha-cyclohexyl-
    • alpha-Cyclohexylbenzeneacetonitrile
    • RefChem:580879
    • DTXCID801734173
    • 223-442-8
    • 2-cyclohexyl-2-phenylacetonitrile
    • cyclohexyl(phenyl)acetonitrile
    • Benzeneacetonitrile, .alpha.-cyclohexyl-
    • MFCD00019362
    • 2-cyclohexyl-2-phenylethanenitrile
    • alpha-Cyclohexylphenylacetonitrile
    • NSC506
    • 2-cyclohexyl-2-phenyl-acetonitrile
    • cyclohexyl-phenylacetonitrile
    • SCHEMBL959762
    • NSC-506
    • alpha -Cyclohexylphenylacetonitrile
    • I+/--Cyclohexylbenzeneacetonitrile
    • .alpha.-Cyclohexylphenylacetonitrile
    • SBB016939
    • AKOS005108824
    • MS-0731
    • DB-049351
    • CS-0206322
    • NS00046251
    • ST50406301
    • 3893-23-0

  • Applications

    Cyclohexylphenylacetonitrile, CAS 3893-23-0, is a chemical intermediate used in industrial synthesis. Its applications include serving as an intermediate for pharmaceutical and agrochemical production; acting as a building block for organic synthesis to form amines and heterocycles; and serving as a precursor for monomers and specialty products in polymers, coatings, and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 491.72
    methanol 551.98
    isopropanol 319.76
    water 0.45
    ethyl acetate 1287.98
    n-propanol 428.71
    acetone 2176.37
    n-butanol 361.56
    acetonitrile 1115.39
    DMF 2951.95
    toluene 507.36
    isobutanol 262.52
    1,4-dioxane 1461.05
    methyl acetate 1088.6
    THF 2120.41
    2-butanone 1196.49
    n-pentanol 189.22
    sec-butanol 202.95
    n-hexane 43.65
    ethylene glycol 155.03
    NMP 1529.42
    cyclohexane 151.38
    DMSO 2371.48
    n-butyl acetate 593.0
    n-octanol 112.03
    chloroform 3133.2
    n-propyl acetate 523.97
    acetic acid 664.4
    dichloromethane 3321.69
    cyclohexanone 2060.24
    propylene glycol 161.05
    isopropyl acetate 545.71
    DMAc 1088.31
    2-ethoxyethanol 312.57
    isopentanol 248.1
    n-heptane 41.44
    ethyl formate 918.42
    1,2-dichloroethane 2489.44
    n-hexanol 281.66
    2-methoxyethanol 759.5
    isobutyl acetate 270.48
    tetrachloromethane 319.0
    n-pentyl acetate 280.64
    transcutol 1112.64
    n-heptanol 117.74
    ethylbenzene 178.54
    MIBK 444.45
    2-propoxyethanol 455.01
    tert-butanol 250.31
    MTBE 234.27
    2-butoxyethanol 248.9
    propionic acid 622.41
    o-xylene 190.64
    formic acid 179.29
    diethyl ether 611.83
    m-xylene 224.28
    p-xylene 207.43
    chlorobenzene 1006.76
    dimethyl carbonate 592.32
    n-octane 17.96
    formamide 445.89
    cyclopentanone 2650.01
    2-pentanone 1081.08
    anisole 389.98
    cyclopentyl methyl ether 762.73
    gamma-butyrolactone 2692.09
    1-methoxy-2-propanol 552.77
    pyridine 1826.27
    3-pentanone 810.49
    furfural 1701.01
    n-dodecane 15.12
    diethylene glycol 354.95
    diisopropyl ether 121.27
    tert-amyl alcohol 144.66
    acetylacetone 1349.6
    n-hexadecane 17.98
    acetophenone 417.47
    methyl propionate 1066.68
    isopentyl acetate 383.12
    trichloroethylene 3845.44
    n-nonanol 100.5
    cyclohexanol 384.2
    benzyl alcohol 289.9
    2-ethylhexanol 145.66
    isooctanol 94.11
    dipropyl ether 303.33
    1,2-dichlorobenzene 737.69
    ethyl lactate 206.89
    propylene carbonate 1286.16
    n-methylformamide 1321.69
    2-pentanol 192.22
    n-pentane 41.45
    1-propoxy-2-propanol 334.62
    1-methoxy-2-propyl acetate 481.25
    2-(2-methoxypropoxy) propanol 180.83
    mesitylene 137.32
    ε-caprolactone 1210.93
    p-cymene 94.0
    epichlorohydrin 2299.38
    1,1,1-trichloroethane 1479.63
    2-aminoethanol 223.66
    morpholine-4-carbaldehyde 1139.37
    sulfolane 2300.29
    2,2,4-trimethylpentane 14.34
    2-methyltetrahydrofuran 1026.52
    n-hexyl acetate 351.27
    isooctane 15.79
    2-(2-butoxyethoxy)ethanol 283.51
    sec-butyl acetate 257.87
    tert-butyl acetate 414.04
    decalin 45.49
    glycerin 229.08
    diglyme 736.74
    acrylic acid 611.58
    isopropyl myristate 126.53
    n-butyric acid 865.66
    acetyl acetate 751.39
    di(2-ethylhexyl) phthalate 109.59
    ethyl propionate 465.29
    nitromethane 2007.13
    1,2-diethoxyethane 467.4
    benzonitrile 592.94
    trioctyl phosphate 89.03
    1-bromopropane 874.95
    gamma-valerolactone 2199.51
    n-decanol 76.04
    triethyl phosphate 136.95
    4-methyl-2-pentanol 102.89
    propionitrile 824.95
    vinylene carbonate 1221.18
    1,1,2-trichlorotrifluoroethane 1068.51
    DMS 404.41
    cumene 99.57
    2-octanol 72.54
    2-hexanone 459.31
    octyl acetate 163.33
    limonene 144.34
    1,2-dimethoxyethane 786.12
    ethyl orthosilicate 119.37
    tributyl phosphate 112.63
    diacetone alcohol 373.64
    N,N-dimethylaniline 196.17
    acrylonitrile 1183.25
    aniline 489.31
    1,3-propanediol 338.93
    bromobenzene 1114.11
    dibromomethane 1970.14
    1,1,2,2-tetrachloroethane 2533.24
    2-methyl-cyclohexyl acetate 216.51
    tetrabutyl urea 152.87
    diisobutyl methanol 91.2
    2-phenylethanol 249.39
    styrene 290.47
    dioctyl adipate 190.57
    dimethyl sulfate 779.32
    ethyl butyrate 388.59
    methyl lactate 394.07
    butyl lactate 214.72
    diethyl carbonate 263.72
    propanediol butyl ether 203.18
    triethyl orthoformate 212.92
    p-tert-butyltoluene 84.03
    methyl 4-tert-butylbenzoate 235.47
    morpholine 1410.84
    tert-butylamine 139.0
    n-dodecanol 60.2
    dimethoxymethane 1297.47
    ethylene carbonate 1066.16
    cyrene 241.6
    2-ethoxyethyl acetate 394.95
    2-ethylhexyl acetate 291.85
    1,2,4-trichlorobenzene 757.41
    4-methylpyridine 1193.76
    dibutyl ether 206.09
    2,6-dimethyl-4-heptanol 91.2
    DEF 990.44
    dimethyl isosorbide 404.39
    tetrachloroethylene 1525.16
    eugenol 227.74
    triacetin 324.98
    span 80 179.04
    1,4-butanediol 116.09
    1,1-dichloroethane 1814.25
    2-methyl-1-pentanol 139.22
    methyl formate 1219.73
    2-methyl-1-butanol 203.69
    n-decane 24.62
    butyronitrile 711.35
    3,7-dimethyl-1-octanol 104.6
    1-chlorooctane 121.69
    1-chlorotetradecane 47.85
    n-nonane 24.09
    undecane 18.66
    tert-butylcyclohexane 32.07
    cyclooctane 40.25
    cyclopentanol 498.97
    tetrahydropyran 1425.44
    tert-amyl methyl ether 147.29
    2,5,8-trioxanonane 398.41
    1-hexene 178.68
    2-isopropoxyethanol 202.82
    2,2,2-trifluoroethanol 268.5
    methyl butyrate 694.38

    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