Cyclohexene, 1-(1,1-dimethylethyl)-

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  • Identifiers

    CAS number
    3419-66-7

    Molecular formula
    C10H18

    SMILES
    CC(C)(C)C1=CCCCC1

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Woody 78.28%
    Sweet 48.23%
    Spicy 46.78%
    Dry 46.41%
    Green 43.57%
    Citrus 43.55%
    Terpenic 42.72%
    Fresh 40.34%
    Pine 40.07%
    Herbal 36.55%

     

    Flavor
    Woody 50.47%
    Wood 35.39%
    Spice 32.6%
    Pine 30.31%
    Terpene 28.65%
    Camphor 28.4%
    Citrus 25.79%
    Dry 22.7%
    Turpentine 21.73%
    Gasoline 21.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    11.04 (strong base)

    Molecular weight
    138.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    171°C

    Flash point

    • 42.65 ˚C est.

  • Synonyms

    • 3419-66-7
    • Cyclohexene, 1-(1,1-dimethylethyl)-
    • DTXSID40187783
    • RefChem:129658
    • DTXCID00110274
    • 1-tert-Butyl-1-cyclohexene
    • 1-tert-butylcyclohexene
    • 1-t-butylcyclohexene
    • 1-tert-butylcyclohex-1-ene
    • 1-tert-butyl-cyclohexene
    • SCHEMBL316427
    • SCHEMBL3229669
    • GQBKAYONUCKYKT-UHFFFAOYSA-N
    • AKOS025295186
    • 30528-14-4
    • DB-048580
    • 1-tert-Butyl-1-cyclohexene, technical, 80%
    • 3419-66-7

  • Applications

    Cyclohexene, 1-(1,1-dimethylethyl)- (CAS 3419-66-7) is primarily used as an intermediate in organic synthesis and as a building block for high-value chemical products in the pharmaceutical and specialty chemical industries. It is commonly employed as a precursor or scaffold for derivatives and for expanding carbon skeletons with a tert-butyl substituent. In the polymer and coatings sector, it may serve as a reactive monomer or precursor to specialty polymers and coatings with specific ring structures and properties. In fragrance and flavor chemistry, this olefin can be prepared or transformed to furnish aroma-active compounds or act as a component in fragrance blends. Accordingly, it is considered part of development and process-optimization work in organic synthesis, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 227.82
    methanol 139.19
    isopropanol 283.88
    water 0.09
    ethyl acetate 623.6
    n-propanol 292.47
    acetone 426.6
    n-butanol 416.97
    acetonitrile 282.89
    DMF 400.96
    toluene 814.39
    isobutanol 291.94
    1,4-dioxane 905.04
    methyl acetate 442.35
    THF 1616.29
    2-butanone 614.37
    n-pentanol 288.29
    sec-butanol 383.4
    n-hexane 978.24
    ethylene glycol 22.58
    NMP 605.27
    cyclohexane 975.85
    DMSO 252.45
    n-butyl acetate 1217.53
    n-octanol 556.69
    chloroform 1103.52
    n-propyl acetate 402.34
    acetic acid 114.86
    dichloromethane 763.04
    cyclohexanone 1051.91
    propylene glycol 58.88
    isopropyl acetate 547.69
    DMAc 476.57
    2-ethoxyethanol 210.04
    isopentanol 481.77
    n-heptane 1250.04
    ethyl formate 194.38
    1,2-dichloroethane 574.69
    n-hexanol 1151.81
    2-methoxyethanol 276.44
    isobutyl acetate 402.7
    tetrachloromethane 379.9
    n-pentyl acetate 571.06
    transcutol 1036.46
    n-heptanol 524.39
    ethylbenzene 488.3
    MIBK 585.83
    2-propoxyethanol 787.02
    tert-butanol 559.6
    MTBE 1112.01
    2-butoxyethanol 431.52
    propionic acid 176.8
    o-xylene 576.7
    formic acid 16.77
    diethyl ether 1048.99
    m-xylene 668.78
    p-xylene 516.11
    chlorobenzene 559.76
    dimethyl carbonate 173.9
    n-octane 381.22
    formamide 26.57
    cyclopentanone 953.53
    2-pentanone 658.31
    anisole 540.34
    cyclopentyl methyl ether 1290.87
    gamma-butyrolactone 694.05
    1-methoxy-2-propanol 365.08
    pyridine 608.66
    3-pentanone 616.8
    furfural 469.97
    n-dodecane 223.97
    diethylene glycol 228.69
    diisopropyl ether 717.75
    tert-amyl alcohol 570.61
    acetylacetone 522.86
    n-hexadecane 255.75
    acetophenone 383.39
    methyl propionate 450.5
    isopentyl acetate 1115.96
    trichloroethylene 861.89
    n-nonanol 521.72
    cyclohexanol 615.18
    benzyl alcohol 235.83
    2-ethylhexanol 1126.63
    isooctanol 460.74
    dipropyl ether 1664.04
    1,2-dichlorobenzene 541.41
    ethyl lactate 164.3
    propylene carbonate 486.63
    n-methylformamide 119.89
    2-pentanol 473.8
    n-pentane 685.02
    1-propoxy-2-propanol 910.38
    1-methoxy-2-propyl acetate 774.85
    2-(2-methoxypropoxy) propanol 484.23
    mesitylene 536.21
    ε-caprolactone 795.09
    p-cymene 560.03
    epichlorohydrin 754.7
    1,1,1-trichloroethane 936.31
    2-aminoethanol 69.12
    morpholine-4-carbaldehyde 568.69
    sulfolane 763.56
    2,2,4-trimethylpentane 336.36
    2-methyltetrahydrofuran 1465.55
    n-hexyl acetate 904.6
    isooctane 319.66
    2-(2-butoxyethoxy)ethanol 609.97
    sec-butyl acetate 404.33
    tert-butyl acetate 729.18
    decalin 483.35
    glycerin 75.22
    diglyme 888.41
    acrylic acid 106.9
    isopropyl myristate 487.9
    n-butyric acid 368.62
    acetyl acetate 353.03
    di(2-ethylhexyl) phthalate 285.9
    ethyl propionate 440.22
    nitromethane 203.3
    1,2-diethoxyethane 896.09
    benzonitrile 375.9
    trioctyl phosphate 265.25
    1-bromopropane 877.41
    gamma-valerolactone 796.56
    n-decanol 418.81
    triethyl phosphate 332.48
    4-methyl-2-pentanol 409.24
    propionitrile 428.55
    vinylene carbonate 356.14
    1,1,2-trichlorotrifluoroethane 346.48
    DMS 404.35
    cumene 384.64
    2-octanol 414.43
    2-hexanone 541.68
    octyl acetate 533.82
    limonene 1019.07
    1,2-dimethoxyethane 606.49
    ethyl orthosilicate 379.5
    tributyl phosphate 319.52
    diacetone alcohol 515.62
    N,N-dimethylaniline 435.63
    acrylonitrile 319.32
    aniline 422.91
    1,3-propanediol 124.57
    bromobenzene 754.26
    dibromomethane 725.69
    1,1,2,2-tetrachloroethane 856.04
    2-methyl-cyclohexyl acetate 676.86
    tetrabutyl urea 395.8
    diisobutyl methanol 638.24
    2-phenylethanol 522.44
    styrene 483.69
    dioctyl adipate 451.01
    dimethyl sulfate 213.66
    ethyl butyrate 780.35
    methyl lactate 152.97
    butyl lactate 317.43
    diethyl carbonate 435.48
    propanediol butyl ether 313.39
    triethyl orthoformate 603.44
    p-tert-butyltoluene 596.21
    methyl 4-tert-butylbenzoate 530.86
    morpholine 879.37
    tert-butylamine 614.91
    n-dodecanol 350.17
    dimethoxymethane 441.34
    ethylene carbonate 342.97
    cyrene 295.25
    2-ethoxyethyl acetate 516.4
    2-ethylhexyl acetate 1070.18
    1,2,4-trichlorobenzene 555.98
    4-methylpyridine 762.49
    dibutyl ether 1149.08
    2,6-dimethyl-4-heptanol 638.24
    DEF 629.59
    dimethyl isosorbide 788.83
    tetrachloroethylene 533.01
    eugenol 366.4
    triacetin 497.67
    span 80 504.91
    1,4-butanediol 55.78
    1,1-dichloroethane 713.93
    2-methyl-1-pentanol 358.44
    methyl formate 96.22
    2-methyl-1-butanol 454.07
    n-decane 406.62
    butyronitrile 556.07
    3,7-dimethyl-1-octanol 685.19
    1-chlorooctane 752.56
    1-chlorotetradecane 330.38
    n-nonane 463.69
    undecane 290.15
    tert-butylcyclohexane 479.55
    cyclooctane 609.14
    cyclopentanol 440.95
    tetrahydropyran 1443.25
    tert-amyl methyl ether 960.94
    2,5,8-trioxanonane 659.54
    1-hexene 1140.42
    2-isopropoxyethanol 262.95
    2,2,2-trifluoroethanol 40.98
    methyl butyrate 481.6

    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