1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester

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  • Identifiers

    CAS number
    72797-27-4

    Molecular formula
    C12H20O2

    SMILES
    CCOC(=O)C1=C(CCCC1(C)C)C

  • Odor profile

    Fragrance
    Floral 84.21%
    Fruity 80.91%
    Rose 62.9%
    Woody 61.46%
    Herbal 56.49%
    Apple 46.43%
    Sweet 44.71%
    Berry 43.43%
    Spicy 41.59%
    Tobacco 40.56%

     

    Flavor
    Fruity 63.2%
    Sweet 49.6%
    Herbal 43.11%
    Woody 37.01%
    Raspberry 34.71%
    Tropical 33.1%
    Tobacco 32.81%
    Fruit 32.21%
    Berry 30.17%
    Balsam 28.92%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.3 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 109.73 ˚C est.

  • Synonyms

    • 72797-27-4
    • Ethyl beta-cyclogeranate
    • 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
    • DTXSID9072602
    • Ethyl beta-cyclogeraniate
    • DTXCID8047347
    • 1-Methylcyclohexene, 2-carbethoxy-3,3-dimethyl-
    • Ethyl 2,6,6-trimethyl-1-cyclohexene-1-carboxylate #
    • ETHYL 2,6,6-TRIMETHYLCYCLOHEX-1-ENE-1-CARBOXYLATE

  • Applications

    The chemical 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester (CAS 72797-27-4) is primarily employed as an organic-synthesis intermediate and serves as a building block for specialty chemicals. In the polymers and plastics sector, it can function as a precursor or comonomer in the synthesis of resins and molded materials. In coatings and inks, it may be used as a reactive ester for formulation of resin systems. In fragrance and perfumery, it may be utilized as a fragrance intermediate or as a precursor to aroma compounds. In cosmetics and personal care, it can participate in the synthesis of cosmetic ingredients or serve as a base for fragrance-related components. In pharmaceutical and agrochemical manufacturing, it may be evaluated as a precursor for intermediate compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1888.26
    methanol 2469.21
    isopropanol 1913.92
    water 1.98
    ethyl acetate 895.13
    n-propanol 1686.72
    acetone 1296.94
    n-butanol 1562.41
    acetonitrile 1818.43
    DMF 1728.08
    toluene 935.28
    isobutanol 1299.23
    1,4-dioxane 2843.44
    methyl acetate 956.22
    THF 3226.68
    2-butanone 1077.22
    n-pentanol 1014.95
    sec-butanol 1486.41
    n-hexane 271.11
    ethylene glycol 235.5
    NMP 1274.43
    cyclohexane 655.87
    DMSO 716.93
    n-butyl acetate 777.3
    n-octanol 602.91
    chloroform 4823.72
    n-propyl acetate 533.81
    acetic acid 1072.8
    dichloromethane 3311.46
    cyclohexanone 2118.64
    propylene glycol 408.45
    isopropyl acetate 560.08
    DMAc 708.33
    2-ethoxyethanol 668.35
    isopentanol 1068.09
    n-heptane 175.08
    ethyl formate 858.7
    1,2-dichloroethane 1724.83
    n-hexanol 1359.38
    2-methoxyethanol 1301.12
    isobutyl acetate 357.66
    tetrachloromethane 696.94
    n-pentyl acetate 533.79
    transcutol 977.08
    n-heptanol 528.23
    ethylbenzene 432.51
    MIBK 536.58
    2-propoxyethanol 1202.48
    tert-butanol 1519.22
    MTBE 980.49
    2-butoxyethanol 524.67
    propionic acid 882.8
    o-xylene 453.82
    formic acid 347.9
    diethyl ether 1219.56
    m-xylene 585.12
    p-xylene 548.84
    chlorobenzene 1269.83
    dimethyl carbonate 296.95
    n-octane 83.99
    formamide 423.29
    cyclopentanone 1977.56
    2-pentanone 891.89
    anisole 604.98
    cyclopentyl methyl ether 1314.45
    gamma-butyrolactone 1999.11
    1-methoxy-2-propanol 1027.42
    pyridine 2098.84
    3-pentanone 586.86
    furfural 1259.11
    n-dodecane 67.85
    diethylene glycol 622.01
    diisopropyl ether 315.07
    tert-amyl alcohol 1104.76
    acetylacetone 696.05
    n-hexadecane 79.35
    acetophenone 470.53
    methyl propionate 674.02
    isopentyl acetate 669.43
    trichloroethylene 3039.77
    n-nonanol 485.03
    cyclohexanol 1712.96
    benzyl alcohol 613.37
    2-ethylhexanol 594.04
    isooctanol 409.81
    dipropyl ether 507.07
    1,2-dichlorobenzene 846.93
    ethyl lactate 257.87
    propylene carbonate 1123.56
    n-methylformamide 1037.21
    2-pentanol 1030.88
    n-pentane 290.93
    1-propoxy-2-propanol 774.69
    1-methoxy-2-propyl acetate 544.38
    2-(2-methoxypropoxy) propanol 371.17
    mesitylene 347.61
    ε-caprolactone 1511.52
    p-cymene 276.14
    epichlorohydrin 2048.65
    1,1,1-trichloroethane 1751.31
    2-aminoethanol 618.76
    morpholine-4-carbaldehyde 1131.8
    sulfolane 1400.02
    2,2,4-trimethylpentane 100.41
    2-methyltetrahydrofuran 2272.18
    n-hexyl acetate 807.69
    isooctane 88.16
    2-(2-butoxyethoxy)ethanol 549.08
    sec-butyl acetate 334.82
    tert-butyl acetate 513.54
    decalin 165.81
    glycerin 380.66
    diglyme 822.14
    acrylic acid 696.37
    isopropyl myristate 284.96
    n-butyric acid 1386.19
    acetyl acetate 506.0
    di(2-ethylhexyl) phthalate 246.64
    ethyl propionate 443.04
    nitromethane 1216.44
    1,2-diethoxyethane 566.3
    benzonitrile 1034.2
    trioctyl phosphate 210.4
    1-bromopropane 1435.31
    gamma-valerolactone 1973.14
    n-decanol 342.36
    triethyl phosphate 197.04
    4-methyl-2-pentanol 464.62
    propionitrile 1551.14
    vinylene carbonate 1066.12
    1,1,2-trichlorotrifluoroethane 889.37
    DMS 411.06
    cumene 273.2
    2-octanol 453.51
    2-hexanone 605.9
    octyl acetate 373.03
    limonene 397.83
    1,2-dimethoxyethane 1194.09
    ethyl orthosilicate 198.36
    tributyl phosphate 231.32
    diacetone alcohol 578.02
    N,N-dimethylaniline 358.12
    acrylonitrile 1532.88
    aniline 975.86
    1,3-propanediol 893.32
    bromobenzene 1362.05
    dibromomethane 2439.27
    1,1,2,2-tetrachloroethane 2290.56
    2-methyl-cyclohexyl acetate 379.64
    tetrabutyl urea 292.36
    diisobutyl methanol 275.82
    2-phenylethanol 692.89
    styrene 522.65
    dioctyl adipate 329.36
    dimethyl sulfate 344.04
    ethyl butyrate 422.82
    methyl lactate 318.78
    butyl lactate 389.19
    diethyl carbonate 299.81
    propanediol butyl ether 546.72
    triethyl orthoformate 309.72
    p-tert-butyltoluene 274.8
    methyl 4-tert-butylbenzoate 428.98
    morpholine 3061.51
    tert-butylamine 1049.12
    n-dodecanol 250.74
    dimethoxymethane 1040.15
    ethylene carbonate 969.15
    cyrene 389.54
    2-ethoxyethyl acetate 482.72
    2-ethylhexyl acetate 519.12
    1,2,4-trichlorobenzene 864.39
    4-methylpyridine 1896.57
    dibutyl ether 456.62
    2,6-dimethyl-4-heptanol 275.82
    DEF 761.93
    dimethyl isosorbide 665.34
    tetrachloroethylene 1510.58
    eugenol 400.93
    triacetin 419.0
    span 80 441.45
    1,4-butanediol 379.57
    1,1-dichloroethane 2156.8
    2-methyl-1-pentanol 721.91
    methyl formate 799.13
    2-methyl-1-butanol 1053.81
    n-decane 117.38
    butyronitrile 1779.26
    3,7-dimethyl-1-octanol 447.35
    1-chlorooctane 397.81
    1-chlorotetradecane 151.94
    n-nonane 124.92
    undecane 87.31
    tert-butylcyclohexane 135.23
    cyclooctane 172.9
    cyclopentanol 1691.48
    tetrahydropyran 3297.54
    tert-amyl methyl ether 588.51
    2,5,8-trioxanonane 535.28
    1-hexene 721.5
    2-isopropoxyethanol 466.72
    2,2,2-trifluoroethanol 311.18
    methyl butyrate 636.6

    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