3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester

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  • Identifiers

    CAS number
    35044-58-7

    Molecular formula
    C12H18O2

    SMILES
    CCOC(=O)C1C(=C)C=CCC1(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 89.69%
    Floral 62.04%
    Herbal 57.15%
    Rose 49.39%
    Spicy 47.93%
    Woody 47.54%
    Apple 46.32%
    Green 42.85%
    Mint 42.14%
    Berry 37.96%

     

    Flavor
    Fruity 58.7%
    Bitter 29.08%
    Sweet 28.19%
    Berry 27.55%
    Floral 26.61%
    Minty 25.7%
    Tropical 23.52%
    Heather 19.99%
    Toffee 19.9%
    Broom 19.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.38 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 107.21 ˚C est.

  • Synonyms

    • 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
    • EINECS 252-334-3
    • Ethyl 6,6-dimethyl-2-methylenecyclohex-3-enecarboxylate
    • DTXSID70865744
    • RefChem:500761
    • DTXCID70814116
    • 252-334-3
    • 35044-58-7
    • ethyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate
    • SCHEMBL2135125
    • NS00012395
    • 2-Methylene-6,6-dimethyl-1-ethoxycarbonyl-3-cyclohexene
    • Ethyl 6,6-dimethyl-2-methylene-3-cyclohexene-1-carboxylate
    • 35044-58-7

  • Applications

    3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester (CAS 35044-58-7) is typically used as a chemical synthesis intermediate and as a functional monomer in polymer formulations. In industrial manufacturing, coatings, inks, and adhesives, it may serve as a reactive monomer or linking component to build polymers or resin systems, contributing to crosslinking potential and mechanical properties. The molecule's cyclohexene double bond and the exocyclic methylene provide reactive sites for free-radical polymerization or copolymerization, enabling incorporation into polymer matrices and adhesive formulations. It may also function as an intermediate in fragrance chemistry or for preparing tailored derivatives in chemical syntheses. Use should be in compliance with applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 610.03
    methanol 728.32
    isopropanol 698.78
    water 1.09
    ethyl acetate 396.65
    n-propanol 585.47
    acetone 520.5
    n-butanol 591.81
    acetonitrile 517.22
    DMF 843.48
    toluene 442.0
    isobutanol 498.53
    1,4-dioxane 1007.15
    methyl acetate 390.51
    THF 1619.28
    2-butanone 479.16
    n-pentanol 416.31
    sec-butanol 600.39
    n-hexane 137.63
    ethylene glycol 112.32
    NMP 756.68
    cyclohexane 288.48
    DMSO 432.19
    n-butyl acetate 356.69
    n-octanol 328.02
    chloroform 1984.27
    n-propyl acetate 256.14
    acetic acid 454.88
    dichloromethane 1255.31
    cyclohexanone 907.92
    propylene glycol 226.18
    isopropyl acetate 265.22
    DMAc 462.83
    2-ethoxyethanol 298.43
    isopentanol 461.2
    n-heptane 102.27
    ethyl formate 354.39
    1,2-dichloroethane 623.66
    n-hexanol 642.95
    2-methoxyethanol 549.37
    isobutyl acetate 190.83
    tetrachloromethane 259.38
    n-pentyl acetate 255.48
    transcutol 591.55
    n-heptanol 267.79
    ethylbenzene 230.4
    MIBK 297.23
    2-propoxyethanol 543.77
    tert-butanol 698.96
    MTBE 415.48
    2-butoxyethanol 266.17
    propionic acid 381.68
    o-xylene 244.53
    formic acid 137.79
    diethyl ether 441.92
    m-xylene 330.83
    p-xylene 286.05
    chlorobenzene 543.72
    dimethyl carbonate 183.87
    n-octane 45.59
    formamide 156.5
    cyclopentanone 942.77
    2-pentanone 430.95
    anisole 334.76
    cyclopentyl methyl ether 662.63
    gamma-butyrolactone 950.75
    1-methoxy-2-propanol 519.01
    pyridine 741.76
    3-pentanone 289.51
    furfural 634.8
    n-dodecane 40.61
    diethylene glycol 360.32
    diisopropyl ether 155.25
    tert-amyl alcohol 527.36
    acetylacetone 382.32
    n-hexadecane 46.78
    acetophenone 272.46
    methyl propionate 334.28
    isopentyl acetate 336.67
    trichloroethylene 1238.67
    n-nonanol 264.71
    cyclohexanol 740.27
    benzyl alcohol 318.83
    2-ethylhexanol 308.0
    isooctanol 213.66
    dipropyl ether 258.23
    1,2-dichlorobenzene 426.63
    ethyl lactate 173.75
    propylene carbonate 609.3
    n-methylformamide 380.89
    2-pentanol 456.05
    n-pentane 146.66
    1-propoxy-2-propanol 416.99
    1-methoxy-2-propyl acetate 321.88
    2-(2-methoxypropoxy) propanol 274.6
    mesitylene 208.06
    ε-caprolactone 673.32
    p-cymene 168.06
    epichlorohydrin 893.52
    1,1,1-trichloroethane 740.73
    2-aminoethanol 264.64
    morpholine-4-carbaldehyde 607.15
    sulfolane 845.98
    2,2,4-trimethylpentane 62.84
    2-methyltetrahydrofuran 1000.21
    n-hexyl acetate 435.03
    isooctane 56.95
    2-(2-butoxyethoxy)ethanol 373.18
    sec-butyl acetate 184.54
    tert-butyl acetate 293.72
    decalin 101.83
    glycerin 236.64
    diglyme 483.57
    acrylic acid 305.54
    isopropyl myristate 172.29
    n-butyric acid 561.54
    acetyl acetate 262.7
    di(2-ethylhexyl) phthalate 167.74
    ethyl propionate 244.45
    nitromethane 515.98
    1,2-diethoxyethane 273.94
    benzonitrile 447.88
    trioctyl phosphate 135.44
    1-bromopropane 553.21
    gamma-valerolactone 912.42
    n-decanol 199.9
    triethyl phosphate 136.36
    4-methyl-2-pentanol 254.59
    propionitrile 503.23
    vinylene carbonate 539.92
    1,1,2-trichlorotrifluoroethane 514.93
    DMS 254.92
    cumene 161.96
    2-octanol 231.42
    2-hexanone 308.46
    octyl acetate 223.15
    limonene 233.55
    1,2-dimethoxyethane 523.12
    ethyl orthosilicate 130.79
    tributyl phosphate 148.03
    diacetone alcohol 354.62
    N,N-dimethylaniline 227.27
    acrylonitrile 500.76
    aniline 445.37
    1,3-propanediol 366.54
    bromobenzene 578.95
    dibromomethane 980.34
    1,1,2,2-tetrachloroethane 1010.92
    2-methyl-cyclohexyl acetate 239.9
    tetrabutyl urea 191.34
    diisobutyl methanol 168.67
    2-phenylethanol 379.3
    styrene 264.18
    dioctyl adipate 215.25
    dimethyl sulfate 240.22
    ethyl butyrate 241.0
    methyl lactate 209.71
    butyl lactate 226.12
    diethyl carbonate 181.87
    propanediol butyl ether 334.88
    triethyl orthoformate 177.5
    p-tert-butyltoluene 175.49
    methyl 4-tert-butylbenzoate 292.21
    morpholine 1105.19
    tert-butylamine 474.61
    n-dodecanol 152.53
    dimethoxymethane 515.48
    ethylene carbonate 452.49
    cyrene 292.77
    2-ethoxyethyl acetate 251.98
    2-ethylhexyl acetate 264.31
    1,2,4-trichlorobenzene 462.61
    4-methylpyridine 749.11
    dibutyl ether 233.37
    2,6-dimethyl-4-heptanol 168.67
    DEF 370.62
    dimethyl isosorbide 469.71
    tetrachloroethylene 600.45
    eugenol 276.1
    triacetin 269.96
    span 80 310.78
    1,4-butanediol 174.42
    1,1-dichloroethane 823.63
    2-methyl-1-pentanol 345.74
    methyl formate 333.89
    2-methyl-1-butanol 460.89
    n-decane 66.31
    butyronitrile 604.55
    3,7-dimethyl-1-octanol 262.87
    1-chlorooctane 217.51
    1-chlorotetradecane 93.38
    n-nonane 68.04
    undecane 50.77
    tert-butylcyclohexane 84.88
    cyclooctane 91.16
    cyclopentanol 759.35
    tetrahydropyran 1184.68
    tert-amyl methyl ether 300.62
    2,5,8-trioxanonane 382.75
    1-hexene 322.94
    2-isopropoxyethanol 228.8
    2,2,2-trifluoroethanol 150.28
    methyl butyrate 325.22

    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