2-Cyclohexylidene-2-ortho-tolyl acetonitrile

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  • Identifiers

    CAS number
    916887-53-1

    Molecular formula
    C15H17N

    SMILES
    CC1=CC=CC=C1C(=C2CCCCC2)C#N

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.69%
    Fresh 44.33%
    Citrus 35.11%
    Ozone 32.93%
    Rose 32.34%
    Lily 31.43%
    Muguet 30.96%
    Neroli 30.0%
    Grapefruit 29.64%
    Green 28.69%

     

    Flavor
    Bitter 45.93%
    Nitrile 21.23%
    Oriental 19.57%
    Very strong 19.5%
    Indole 19.08%
    Lovage 18.98%
    Animal 18.59%
    Basil 18.46%
    Cedarleaf 18.36%
    Diterpene 18.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.84 (neutral)

    Molecular weight
    211.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 157.52 ˚C est.

  • Synonyms

    • DTXSID301335413
    • 2-Cyclohexylidene-2-ortho-tolyl acetonitrile
    • RefChem:1062937
    • DTXCID101765159
    • SCHEMBL2333379
    • SCHEMBL29411166
    • Cyclohexylidene-o-tolyl-acetonitrile
    • Cyclohexylidene(2-methylphenyl)acetonitrile
    • 916887-53-1
    • 916887-53-1

  • Applications

    2-Cyclohexylidene-2-ortho-tolyl acetonitrile (CAS 916887-53-1) is primarily used as an organic synthesis intermediate. It serves as a building block for pharmaceutical and agrochemical development, enabling the preparation of more complex molecules. In industrial manufacturing, it is used as a precursor or functional monomer for specialty polymers and resins, including crosslinkable systems and high-performance coatings. It may be evaluated for use in coatings and inks as a reactive component or resin modifier, and as a precursor in organic electronics material research. Its role as an intermediate can extend to adhesive formulations where it participates in resin networks. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 162.51
    methanol 174.57
    isopropanol 95.24
    water 0.18
    ethyl acetate 432.12
    n-propanol 168.8
    acetone 782.83
    n-butanol 142.56
    acetonitrile 355.68
    DMF 1830.7
    toluene 288.58
    isobutanol 105.41
    1,4-dioxane 582.99
    methyl acetate 447.09
    THF 856.1
    2-butanone 572.13
    n-pentanol 93.23
    sec-butanol 78.75
    n-hexane 14.96
    ethylene glycol 66.67
    NMP 930.15
    cyclohexane 48.89
    DMSO 747.32
    n-butyl acetate 266.6
    n-octanol 70.24
    chloroform 1478.0
    n-propyl acetate 218.0
    acetic acid 208.41
    dichloromethane 1601.79
    cyclohexanone 943.11
    propylene glycol 64.59
    isopropyl acetate 214.1
    DMAc 731.96
    2-ethoxyethanol 141.76
    isopentanol 104.72
    n-heptane 17.38
    ethyl formate 390.1
    1,2-dichloroethane 1128.42
    n-hexanol 136.71
    2-methoxyethanol 305.74
    isobutyl acetate 140.57
    tetrachloromethane 148.85
    n-pentyl acetate 164.24
    transcutol 373.38
    n-heptanol 75.54
    ethylbenzene 122.19
    MIBK 206.19
    2-propoxyethanol 221.96
    tert-butanol 84.65
    MTBE 94.6
    2-butoxyethanol 142.41
    propionic acid 220.94
    o-xylene 125.38
    formic acid 65.29
    diethyl ether 204.64
    m-xylene 150.86
    p-xylene 141.79
    chlorobenzene 515.76
    dimethyl carbonate 321.25
    n-octane 11.01
    formamide 166.27
    cyclopentanone 1239.24
    2-pentanone 464.05
    anisole 224.16
    cyclopentyl methyl ether 306.47
    gamma-butyrolactone 1167.28
    1-methoxy-2-propanol 213.01
    pyridine 933.68
    3-pentanone 386.64
    furfural 874.15
    n-dodecane 10.07
    diethylene glycol 168.72
    diisopropyl ether 50.51
    tert-amyl alcohol 64.38
    acetylacetone 584.06
    n-hexadecane 11.95
    acetophenone 259.3
    methyl propionate 443.86
    isopentyl acetate 194.43
    trichloroethylene 1988.0
    n-nonanol 64.87
    cyclohexanol 150.09
    benzyl alcohol 183.63
    2-ethylhexanol 84.89
    isooctanol 62.31
    dipropyl ether 121.16
    1,2-dichlorobenzene 413.93
    ethyl lactate 116.93
    propylene carbonate 590.87
    n-methylformamide 604.71
    2-pentanol 70.6
    n-pentane 14.28
    1-propoxy-2-propanol 149.17
    1-methoxy-2-propyl acetate 235.77
    2-(2-methoxypropoxy) propanol 109.88
    mesitylene 84.39
    ε-caprolactone 584.66
    p-cymene 66.67
    epichlorohydrin 1107.58
    1,1,1-trichloroethane 678.54
    2-aminoethanol 96.14
    morpholine-4-carbaldehyde 669.52
    sulfolane 1000.95
    2,2,4-trimethylpentane 6.5
    2-methyltetrahydrofuran 421.08
    n-hexyl acetate 206.15
    isooctane 6.99
    2-(2-butoxyethoxy)ethanol 154.82
    sec-butyl acetate 127.05
    tert-butyl acetate 179.23
    decalin 22.82
    glycerin 97.72
    diglyme 353.08
    acrylic acid 247.32
    isopropyl myristate 79.73
    n-butyric acid 321.91
    acetyl acetate 292.87
    di(2-ethylhexyl) phthalate 79.53
    ethyl propionate 214.58
    nitromethane 688.34
    1,2-diethoxyethane 180.97
    benzonitrile 340.83
    trioctyl phosphate 61.85
    1-bromopropane 387.57
    gamma-valerolactone 1067.03
    n-decanol 50.7
    triethyl phosphate 86.62
    4-methyl-2-pentanol 48.57
    propionitrile 348.55
    vinylene carbonate 625.85
    1,1,2-trichlorotrifluoroethane 544.13
    DMS 246.07
    cumene 71.75
    2-octanol 51.96
    2-hexanone 221.45
    octyl acetate 104.66
    limonene 88.68
    1,2-dimethoxyethane 368.03
    ethyl orthosilicate 75.56
    tributyl phosphate 72.43
    diacetone alcohol 178.63
    N,N-dimethylaniline 137.53
    acrylonitrile 555.12
    aniline 265.72
    1,3-propanediol 127.36
    bromobenzene 588.94
    dibromomethane 886.88
    1,1,2,2-tetrachloroethane 1254.83
    2-methyl-cyclohexyl acetate 134.05
    tetrabutyl urea 104.22
    diisobutyl methanol 51.97
    2-phenylethanol 165.69
    styrene 175.6
    dioctyl adipate 118.12
    dimethyl sulfate 435.84
    ethyl butyrate 183.73
    methyl lactate 192.87
    butyl lactate 120.55
    diethyl carbonate 138.67
    propanediol butyl ether 111.32
    triethyl orthoformate 110.48
    p-tert-butyltoluene 60.33
    methyl 4-tert-butylbenzoate 164.55
    morpholine 575.42
    tert-butylamine 51.49
    n-dodecanol 40.61
    dimethoxymethane 624.27
    ethylene carbonate 490.42
    cyrene 172.78
    2-ethoxyethyl acetate 216.92
    2-ethylhexyl acetate 158.6
    1,2,4-trichlorobenzene 445.74
    4-methylpyridine 636.57
    dibutyl ether 94.59
    2,6-dimethyl-4-heptanol 51.97
    DEF 502.37
    dimethyl isosorbide 241.65
    tetrachloroethylene 752.22
    eugenol 161.74
    triacetin 186.08
    span 80 110.94
    1,4-butanediol 59.61
    1,1-dichloroethane 787.08
    2-methyl-1-pentanol 79.41
    methyl formate 550.6
    2-methyl-1-butanol 96.48
    n-decane 15.53
    butyronitrile 324.28
    3,7-dimethyl-1-octanol 62.32
    1-chlorooctane 77.5
    1-chlorotetradecane 32.57
    n-nonane 14.44
    undecane 12.16
    tert-butylcyclohexane 17.39
    cyclooctane 14.46
    cyclopentanol 198.63
    tetrahydropyran 529.87
    tert-amyl methyl ether 74.36
    2,5,8-trioxanonane 217.5
    1-hexene 74.31
    2-isopropoxyethanol 104.09
    2,2,2-trifluoroethanol 103.56
    methyl butyrate 325.26

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.066 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.99 %
Category 2
Products applied to the axillae
 0.027 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.99 %
Category 3
Products applied to the face/body using fingertips
 0.33 % 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
 0.066 %
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
 0.066 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 66 %