2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-

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  • Identifiers

    CAS number
    57576-14-4

    Molecular formula
    C11H17N

    SMILES
    CC1=CCCC(C1CC#N)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.67%
    Citrus 46.05%
    Dry 41.28%
    Spicy 39.51%
    Amber 35.83%
    Fresh 31.69%
    Sweet 30.67%
    Herbal 29.64%
    Ozone 29.5%
    Animal 28.73%

     

    Flavor
    Woody 65.46%
    Wood 36.7%
    Camphor 29.78%
    Herbal 27.42%
    Spice 27.12%
    Pine 25.43%
    Balsam 23.73%
    Fresh 22.88%
    Sweet 22.76%
    Dry 21.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.25 (weak base)

    Molecular weight
    163.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 104.44 ˚C est.

  • Synonyms

    • alpha-Cyclogeranylnitrile
    • 2,6,6-Trimethyl-2-cyclohexene-1-acetonitrile
    • 2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
    • EINECS 260-821-7
    • DTXSID30886233
    • RefChem:86602
    • DTXCID401025570
    • 260-821-7
    • 57576-14-4
    • SCHEMBL2427497
    • DVISWOPVEBTPRG-UHFFFAOYSA-N
    • DB-302492
    • NS00052866
    • (2,6,6-Trimethylcyclohex-2-en-1-yl)acetonitrile
    • 57576-14-4

  • Applications

    2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl- (CAS 57576-14-4) is primarily used as an organic synthesis intermediate and building block in specialty chemicals. In fragrance and flavor chemistry, it can serve as a precursor for aroma compounds or fragrance ingredients via nitrile transformations. In pharmaceutical chemistry, it may be employed as a starting material for the synthesis of bulky nitrile-containing intermediates and heterocyclic building blocks. In polymer and coatings development, it can be used to prepare nitrile-functional monomers or crosslinkable intermediates for specialty polymers and coatings. In the agrochemical industry, it is used as a precursor in the synthesis of more complex nitrile-containing agrochemicals. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 244.71
    methanol 328.19
    isopropanol 149.87
    water 1.8
    ethyl acetate 826.4
    n-propanol 200.36
    acetone 819.38
    n-butanol 171.24
    acetonitrile 585.41
    DMF 913.69
    toluene 362.99
    isobutanol 127.61
    1,4-dioxane 1075.75
    methyl acetate 621.25
    THF 1412.09
    2-butanone 595.74
    n-pentanol 87.07
    sec-butanol 119.32
    n-hexane 24.47
    ethylene glycol 92.84
    NMP 881.7
    cyclohexane 95.93
    DMSO 692.46
    n-butyl acetate 486.41
    n-octanol 99.52
    chloroform 1283.77
    n-propyl acetate 249.27
    acetic acid 301.9
    dichloromethane 1236.35
    cyclohexanone 911.95
    propylene glycol 87.97
    isopropyl acetate 400.75
    DMAc 574.95
    2-ethoxyethanol 180.06
    isopentanol 129.72
    n-heptane 37.9
    ethyl formate 384.54
    1,2-dichloroethane 860.78
    n-hexanol 224.94
    2-methoxyethanol 404.08
    isobutyl acetate 163.21
    tetrachloromethane 202.87
    n-pentyl acetate 212.75
    transcutol 934.64
    n-heptanol 94.72
    ethylbenzene 123.77
    MIBK 266.33
    2-propoxyethanol 423.36
    tert-butanol 163.35
    MTBE 232.47
    2-butoxyethanol 205.29
    propionic acid 272.9
    o-xylene 172.55
    formic acid 154.0
    diethyl ether 441.42
    m-xylene 215.68
    p-xylene 151.63
    chlorobenzene 532.19
    dimethyl carbonate 353.16
    n-octane 14.87
    formamide 255.71
    cyclopentanone 1268.1
    2-pentanone 523.65
    anisole 317.86
    cyclopentyl methyl ether 533.5
    gamma-butyrolactone 1353.22
    1-methoxy-2-propanol 301.26
    pyridine 724.76
    3-pentanone 459.25
    furfural 873.63
    n-dodecane 13.15
    diethylene glycol 319.38
    diisopropyl ether 111.5
    tert-amyl alcohol 116.18
    acetylacetone 799.82
    n-hexadecane 15.66
    acetophenone 258.66
    methyl propionate 614.73
    isopentyl acetate 339.83
    trichloroethylene 1490.17
    n-nonanol 88.54
    cyclohexanol 202.48
    benzyl alcohol 158.41
    2-ethylhexanol 127.02
    isooctanol 74.05
    dipropyl ether 237.41
    1,2-dichlorobenzene 470.63
    ethyl lactate 125.02
    propylene carbonate 682.05
    n-methylformamide 489.27
    2-pentanol 102.12
    n-pentane 28.96
    1-propoxy-2-propanol 287.18
    1-methoxy-2-propyl acetate 506.31
    2-(2-methoxypropoxy) propanol 225.35
    mesitylene 133.56
    ε-caprolactone 662.19
    p-cymene 105.95
    epichlorohydrin 1181.04
    1,1,1-trichloroethane 734.15
    2-aminoethanol 128.81
    morpholine-4-carbaldehyde 814.08
    sulfolane 1059.52
    2,2,4-trimethylpentane 14.0
    2-methyltetrahydrofuran 795.48
    n-hexyl acetate 307.54
    isooctane 14.57
    2-(2-butoxyethoxy)ethanol 304.83
    sec-butyl acetate 175.71
    tert-butyl acetate 367.61
    decalin 35.0
    glycerin 129.98
    diglyme 642.36
    acrylic acid 272.59
    isopropyl myristate 126.67
    n-butyric acid 385.31
    acetyl acetate 578.22
    di(2-ethylhexyl) phthalate 117.73
    ethyl propionate 280.59
    nitromethane 893.36
    1,2-diethoxyethane 397.74
    benzonitrile 325.47
    trioctyl phosphate 89.35
    1-bromopropane 376.82
    gamma-valerolactone 1181.92
    n-decanol 66.57
    triethyl phosphate 134.48
    4-methyl-2-pentanol 71.97
    propionitrile 393.63
    vinylene carbonate 618.28
    1,1,2-trichlorotrifluoroethane 532.71
    DMS 393.03
    cumene 80.41
    2-octanol 60.55
    2-hexanone 219.08
    octyl acetate 156.46
    limonene 154.14
    1,2-dimethoxyethane 419.96
    ethyl orthosilicate 124.4
    tributyl phosphate 117.6
    diacetone alcohol 296.42
    N,N-dimethylaniline 166.48
    acrylonitrile 488.24
    aniline 293.76
    1,3-propanediol 185.47
    bromobenzene 597.52
    dibromomethane 742.56
    1,1,2,2-tetrachloroethane 922.08
    2-methyl-cyclohexyl acetate 204.81
    tetrabutyl urea 139.86
    diisobutyl methanol 86.77
    2-phenylethanol 243.47
    styrene 162.88
    dioctyl adipate 181.04
    dimethyl sulfate 482.04
    ethyl butyrate 312.14
    methyl lactate 233.72
    butyl lactate 160.91
    diethyl carbonate 213.75
    propanediol butyl ether 177.78
    triethyl orthoformate 198.45
    p-tert-butyltoluene 111.06
    methyl 4-tert-butylbenzoate 252.48
    morpholine 899.95
    tert-butylamine 105.87
    n-dodecanol 53.37
    dimethoxymethane 623.31
    ethylene carbonate 540.2
    cyrene 213.84
    2-ethoxyethyl acetate 386.57
    2-ethylhexyl acetate 284.42
    1,2,4-trichlorobenzene 472.52
    4-methylpyridine 611.24
    dibutyl ether 153.44
    2,6-dimethyl-4-heptanol 86.77
    DEF 479.07
    dimethyl isosorbide 494.5
    tetrachloroethylene 583.42
    eugenol 211.83
    triacetin 323.8
    span 80 189.75
    1,4-butanediol 62.43
    1,1-dichloroethane 739.72
    2-methyl-1-pentanol 77.27
    methyl formate 479.18
    2-methyl-1-butanol 110.18
    n-decane 21.01
    butyronitrile 367.74
    3,7-dimethyl-1-octanol 102.72
    1-chlorooctane 94.96
    1-chlorotetradecane 42.63
    n-nonane 20.23
    undecane 16.01
    tert-butylcyclohexane 27.59
    cyclooctane 33.47
    cyclopentanol 262.44
    tetrahydropyran 870.19
    tert-amyl methyl ether 163.77
    2,5,8-trioxanonane 419.92
    1-hexene 77.94
    2-isopropoxyethanol 134.62
    2,2,2-trifluoroethanol 176.58
    methyl butyrate 309.81

    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