3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-

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  • Identifiers

    CAS number
    66848-40-6

    Molecular formula
    C9H13N

    SMILES
    CC1CC(CC(=C1)C)C#N

  • Odor profile

    Fragrance
    Green 36.79%
    Spicy 35.06%
    Citrus 33.17%
    Herbal 27.58%
    Woody 23.94%
    Floral 23.72%
    Animal 22.0%
    Earthy 21.9%
    Leafy 21.77%
    Ozone 21.6%

     

    Flavor
    Woody 36.81%
    Herbal 29.16%
    Spice 28.88%
    Bitter 25.8%
    Spicy 24.91%
    Herb 24.14%
    Wood 23.89%
    Terpentine 20.62%
    Nitrile 20.24%
    Green tea 20.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.75 (neutral)

    Molecular weight
    135.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 84.12 ˚C est.

  • Synonyms

    • 3,5-Dimethylcyclohex-3-ene-1-carbonitrile
    • 66848-40-6
    • EINECS 266-497-3
    • 3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
    • 3,5-Dimethyl-3-cyclohexene-1-carbonitrile
    • 1-Cyano-3,5-dimethylcyclohex-3-ene
    • DTXSID30867249
    • SCHEMBL3506056
    • DTXCID70815446
    • PHYAMLKALRTMOP-UHFFFAOYSA-N
    • NS00012279

  • Applications

    3-Cyclohexene-1-carbonitrile, 3,5-dimethyl- (CAS 66848-40-6) is primarily used as an intermediate in the synthesis of nitrile-containing compounds for pharmaceuticals and agrochemicals. It also serves as a building block for specialty polymers and plastics, enabling the synthesis of monomers or crosslinkable intermediates for coatings and adhesives. In the fragrance and cosmetics industries, it can function as a precursor to aroma chemicals and odorants or as a building block to tune fragrance profiles. In coatings, inks, and related applications, it may be involved in the synthesis of nitrile-containing resins or derivatives. Additionally, it is commonly evaluated in organic-chemistry R&D for new synthetic routes and other specialty industrial applications, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 387.73
    methanol 607.55
    isopropanol 228.91
    water 2.05
    ethyl acetate 475.97
    n-propanol 289.57
    acetone 590.55
    n-butanol 241.38
    acetonitrile 452.31
    DMF 714.57
    toluene 248.64
    isobutanol 170.58
    1,4-dioxane 656.1
    methyl acetate 397.69
    THF 745.48
    2-butanone 441.97
    n-pentanol 152.5
    sec-butanol 158.26
    n-hexane 43.79
    ethylene glycol 153.47
    NMP 544.91
    cyclohexane 73.69
    DMSO 604.1
    n-butyl acetate 403.92
    n-octanol 119.68
    chloroform 957.71
    n-propyl acetate 200.88
    acetic acid 403.81
    dichloromethane 738.24
    cyclohexanone 579.33
    propylene glycol 124.61
    isopropyl acetate 228.8
    DMAc 401.8
    2-ethoxyethanol 220.53
    isopentanol 173.53
    n-heptane 45.15
    ethyl formate 277.1
    1,2-dichloroethane 461.89
    n-hexanol 313.62
    2-methoxyethanol 433.15
    isobutyl acetate 134.89
    tetrachloromethane 170.87
    n-pentyl acetate 179.45
    transcutol 981.03
    n-heptanol 117.93
    ethylbenzene 91.64
    MIBK 181.41
    2-propoxyethanol 451.71
    tert-butanol 205.41
    MTBE 197.76
    2-butoxyethanol 216.3
    propionic acid 304.23
    o-xylene 112.49
    formic acid 200.93
    diethyl ether 374.81
    m-xylene 147.68
    p-xylene 107.96
    chlorobenzene 321.01
    dimethyl carbonate 178.51
    n-octane 16.7
    formamide 219.64
    cyclopentanone 633.48
    2-pentanone 359.82
    anisole 200.83
    cyclopentyl methyl ether 327.65
    gamma-butyrolactone 659.97
    1-methoxy-2-propanol 315.54
    pyridine 539.84
    3-pentanone 277.82
    furfural 580.16
    n-dodecane 14.31
    diethylene glycol 358.81
    diisopropyl ether 89.78
    tert-amyl alcohol 138.96
    acetylacetone 428.15
    n-hexadecane 16.37
    acetophenone 175.46
    methyl propionate 343.75
    isopentyl acetate 277.86
    trichloroethylene 797.36
    n-nonanol 99.61
    cyclohexanol 199.93
    benzyl alcohol 154.81
    2-ethylhexanol 147.48
    isooctanol 83.15
    dipropyl ether 208.97
    1,2-dichlorobenzene 252.35
    ethyl lactate 109.28
    propylene carbonate 352.03
    n-methylformamide 390.87
    2-pentanol 137.47
    n-pentane 42.31
    1-propoxy-2-propanol 296.13
    1-methoxy-2-propyl acetate 305.73
    2-(2-methoxypropoxy) propanol 191.61
    mesitylene 90.58
    ε-caprolactone 429.66
    p-cymene 77.0
    epichlorohydrin 592.57
    1,1,1-trichloroethane 433.2
    2-aminoethanol 194.67
    morpholine-4-carbaldehyde 526.44
    sulfolane 597.99
    2,2,4-trimethylpentane 17.23
    2-methyltetrahydrofuran 489.06
    n-hexyl acetate 237.63
    isooctane 17.24
    2-(2-butoxyethoxy)ethanol 281.74
    sec-butyl acetate 130.66
    tert-butyl acetate 210.79
    decalin 30.62
    glycerin 179.78
    diglyme 519.66
    acrylic acid 285.89
    isopropyl myristate 94.28
    n-butyric acid 370.23
    acetyl acetate 298.45
    di(2-ethylhexyl) phthalate 94.96
    ethyl propionate 171.86
    nitromethane 661.32
    1,2-diethoxyethane 351.31
    benzonitrile 265.25
    trioctyl phosphate 72.41
    1-bromopropane 298.81
    gamma-valerolactone 723.87
    n-decanol 75.11
    triethyl phosphate 88.57
    4-methyl-2-pentanol 80.84
    propionitrile 323.93
    vinylene carbonate 342.52
    1,1,2-trichlorotrifluoroethane 418.31
    DMS 222.09
    cumene 62.57
    2-octanol 71.24
    2-hexanone 206.49
    octyl acetate 120.43
    limonene 114.6
    1,2-dimethoxyethane 379.73
    ethyl orthosilicate 86.19
    tributyl phosphate 88.27
    diacetone alcohol 218.02
    N,N-dimethylaniline 119.47
    acrylonitrile 372.71
    aniline 228.98
    1,3-propanediol 234.68
    bromobenzene 334.04
    dibromomethane 524.28
    1,1,2,2-tetrachloroethane 556.61
    2-methyl-cyclohexyl acetate 140.15
    tetrabutyl urea 104.08
    diisobutyl methanol 84.81
    2-phenylethanol 205.94
    styrene 128.79
    dioctyl adipate 127.09
    dimethyl sulfate 244.99
    ethyl butyrate 207.77
    methyl lactate 170.95
    butyl lactate 137.32
    diethyl carbonate 134.16
    propanediol butyl ether 204.39
    triethyl orthoformate 137.96
    p-tert-butyltoluene 77.36
    methyl 4-tert-butylbenzoate 162.62
    morpholine 615.13
    tert-butylamine 130.22
    n-dodecanol 59.46
    dimethoxymethane 407.11
    ethylene carbonate 287.42
    cyrene 165.11
    2-ethoxyethyl acetate 282.39
    2-ethylhexyl acetate 222.12
    1,2,4-trichlorobenzene 271.47
    4-methylpyridine 438.12
    dibutyl ether 146.66
    2,6-dimethyl-4-heptanol 84.81
    DEF 321.5
    dimethyl isosorbide 305.17
    tetrachloroethylene 383.65
    eugenol 165.56
    triacetin 222.34
    span 80 172.39
    1,4-butanediol 100.57
    1,1-dichloroethane 481.48
    2-methyl-1-pentanol 115.92
    methyl formate 326.73
    2-methyl-1-butanol 147.63
    n-decane 22.79
    butyronitrile 334.73
    3,7-dimethyl-1-octanol 109.75
    1-chlorooctane 91.43
    1-chlorotetradecane 40.1
    n-nonane 22.91
    undecane 17.33
    tert-butylcyclohexane 27.93
    cyclooctane 27.57
    cyclopentanol 224.71
    tetrahydropyran 587.91
    tert-amyl methyl ether 141.91
    2,5,8-trioxanonane 338.75
    1-hexene 124.81
    2-isopropoxyethanol 162.04
    2,2,2-trifluoroethanol 152.69
    methyl butyrate 216.45

    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