3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-

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  • Identifiers

    CAS number
    66848-41-7

    Molecular formula
    C9H13N

    SMILES
    CC1C=C(CCC1C#N)C

    Safety labels

  • Odor profile

    Fragrance
    Green 62.81%
    Herbal 43.64%
    Spicy 42.65%
    Citrus 42.36%
    Woody 37.19%
    Floral 35.27%
    Leafy 34.28%
    Aldehydic 30.28%
    Fresh 28.07%
    Ozone 27.37%

     

    Flavor
    Woody 37.4%
    Herbal 31.36%
    Spice 28.77%
    Bitter 26.22%
    Herb 25.8%
    Wood 25.46%
    Spicy 21.49%
    Terpentine 20.77%
    Nitrile 20.39%
    Basil 20.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.01 (weak base)

    Molecular weight
    135.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 89.21 ˚C est.

  • Synonyms

    • 3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-
    • 66848-41-7
    • EINECS 266-498-9
    • 2,4-Dimethyl-3-cyclohexene-1-carbonitrile
    • DTXSID30886814
    • RefChem:93579
    • DTXCID501026133
    • 2,4-Dimethylcyclohex-3-ene-1-carbonitrile
    • SCHEMBL7940711
    • NJHNAANHFUISPQ-UHFFFAOYSA-N
    • NS00012280
    • 66848-41-7

  • Applications

    CAS number: 66848-41-7. 3-Cyclohexene-1-carbonitrile, 2,4-dimethyl- is primarily used as a synthetic intermediate in industrial manufacturing, enabling the construction of more complex nitrile-containing compounds; it acts as a building block for specialty polymers and resins, including crosslinkable systems used in coatings and inks; it serves as an intermediate in pharmaceutical and agrochemical synthetic routes; it can function as a reactive precursor in electronics-related materials and other high-performance polymers; and it is typically handled under appropriate regulatory and process controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 670.42
    methanol 708.26
    isopropanol 419.75
    water 2.45
    ethyl acetate 2055.88
    n-propanol 532.25
    acetone 2590.59
    n-butanol 473.66
    acetonitrile 1788.33
    DMF 1720.7
    toluene 648.31
    isobutanol 348.74
    1,4-dioxane 2485.87
    methyl acetate 1556.94
    THF 3558.87
    2-butanone 1652.4
    n-pentanol 271.95
    sec-butanol 337.41
    n-hexane 89.08
    ethylene glycol 152.21
    NMP 1963.13
    cyclohexane 336.34
    DMSO 2057.47
    n-butyl acetate 1174.45
    n-octanol 223.33
    chloroform 3275.07
    n-propyl acetate 689.33
    acetic acid 1183.55
    dichloromethane 3549.75
    cyclohexanone 2587.58
    propylene glycol 150.26
    isopropyl acetate 952.78
    DMAc 871.65
    2-ethoxyethanol 414.99
    isopentanol 370.86
    n-heptane 106.0
    ethyl formate 986.03
    1,2-dichloroethane 2205.9
    n-hexanol 483.15
    2-methoxyethanol 776.95
    isobutyl acetate 362.85
    tetrachloromethane 548.36
    n-pentyl acetate 507.7
    transcutol 2789.7
    n-heptanol 200.13
    ethylbenzene 215.24
    MIBK 607.41
    2-propoxyethanol 711.11
    tert-butanol 438.3
    MTBE 573.8
    2-butoxyethanol 384.69
    propionic acid 786.92
    o-xylene 276.49
    formic acid 415.9
    diethyl ether 1290.69
    m-xylene 347.94
    p-xylene 266.47
    chlorobenzene 1175.8
    dimethyl carbonate 592.27
    n-octane 35.05
    formamide 716.55
    cyclopentanone 3337.97
    2-pentanone 1383.6
    anisole 516.45
    cyclopentyl methyl ether 1310.6
    gamma-butyrolactone 3507.4
    1-methoxy-2-propanol 557.62
    pyridine 1813.84
    3-pentanone 1126.2
    furfural 1917.98
    n-dodecane 28.64
    diethylene glycol 508.14
    diisopropyl ether 322.07
    tert-amyl alcohol 311.91
    acetylacetone 1833.25
    n-hexadecane 34.67
    acetophenone 451.98
    methyl propionate 1260.92
    isopentyl acetate 756.78
    trichloroethylene 3834.37
    n-nonanol 192.05
    cyclohexanol 600.35
    benzyl alcohol 294.4
    2-ethylhexanol 275.54
    isooctanol 151.51
    dipropyl ether 573.65
    1,2-dichlorobenzene 926.28
    ethyl lactate 234.04
    propylene carbonate 1506.12
    n-methylformamide 1089.15
    2-pentanol 313.51
    n-pentane 99.16
    1-propoxy-2-propanol 521.69
    1-methoxy-2-propyl acetate 871.08
    2-(2-methoxypropoxy) propanol 394.87
    mesitylene 214.06
    ε-caprolactone 1645.06
    p-cymene 164.97
    epichlorohydrin 2729.23
    1,1,1-trichloroethane 1998.95
    2-aminoethanol 244.45
    morpholine-4-carbaldehyde 1614.54
    sulfolane 2454.99
    2,2,4-trimethylpentane 36.86
    2-methyltetrahydrofuran 2311.88
    n-hexyl acetate 722.1
    isooctane 37.54
    2-(2-butoxyethoxy)ethanol 612.34
    sec-butyl acetate 410.56
    tert-butyl acetate 806.07
    decalin 84.02
    glycerin 212.73
    diglyme 1250.78
    acrylic acid 733.63
    isopropyl myristate 259.4
    n-butyric acid 1104.82
    acetyl acetate 1310.87
    di(2-ethylhexyl) phthalate 210.57
    ethyl propionate 614.61
    nitromethane 3074.93
    1,2-diethoxyethane 1131.18
    benzonitrile 712.59
    trioctyl phosphate 165.48
    1-bromopropane 1068.53
    gamma-valerolactone 2794.37
    n-decanol 142.25
    triethyl phosphate 230.16
    4-methyl-2-pentanol 172.39
    propionitrile 974.81
    vinylene carbonate 1298.51
    1,1,2-trichlorotrifluoroethane 1133.19
    DMS 705.44
    cumene 131.33
    2-octanol 134.77
    2-hexanone 609.69
    octyl acetate 330.6
    limonene 291.05
    1,2-dimethoxyethane 932.5
    ethyl orthosilicate 214.01
    tributyl phosphate 225.05
    diacetone alcohol 578.22
    N,N-dimethylaniline 254.07
    acrylonitrile 1116.74
    aniline 587.69
    1,3-propanediol 379.07
    bromobenzene 1340.46
    dibromomethane 2135.91
    1,1,2,2-tetrachloroethane 2116.76
    2-methyl-cyclohexyl acetate 390.94
    tetrabutyl urea 249.39
    diisobutyl methanol 168.56
    2-phenylethanol 389.3
    styrene 316.08
    dioctyl adipate 370.52
    dimethyl sulfate 755.92
    ethyl butyrate 651.14
    methyl lactate 358.46
    butyl lactate 309.49
    diethyl carbonate 402.51
    propanediol butyl ether 369.47
    triethyl orthoformate 393.14
    p-tert-butyltoluene 161.09
    methyl 4-tert-butylbenzoate 385.09
    morpholine 2190.35
    tert-butylamine 280.95
    n-dodecanol 110.52
    dimethoxymethane 1222.39
    ethylene carbonate 1161.01
    cyrene 363.18
    2-ethoxyethyl acetate 861.79
    2-ethylhexyl acetate 619.84
    1,2,4-trichlorobenzene 966.35
    4-methylpyridine 1379.2
    dibutyl ether 439.03
    2,6-dimethyl-4-heptanol 168.56
    DEF 1095.13
    dimethyl isosorbide 835.4
    tetrachloroethylene 1425.67
    eugenol 335.73
    triacetin 666.26
    span 80 374.84
    1,4-butanediol 135.58
    1,1-dichloroethane 2052.53
    2-methyl-1-pentanol 230.33
    methyl formate 1052.73
    2-methyl-1-butanol 324.78
    n-decane 49.01
    butyronitrile 982.83
    3,7-dimethyl-1-octanol 211.73
    1-chlorooctane 222.83
    1-chlorotetradecane 88.47
    n-nonane 49.41
    undecane 36.01
    tert-butylcyclohexane 60.82
    cyclooctane 93.64
    cyclopentanol 737.6
    tetrahydropyran 2554.19
    tert-amyl methyl ether 360.35
    2,5,8-trioxanonane 778.51
    1-hexene 258.9
    2-isopropoxyethanol 299.93
    2,2,2-trifluoroethanol 473.97
    methyl butyrate 713.13

    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