Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester

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  • Identifiers

    CAS number
    81752-87-6

    Molecular formula
    C11H18O2

    SMILES
    CC1(CCCC(=C)C1C(=O)OC)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 87.47%
    Floral 53.68%
    Herbal 51.23%
    Woody 48.82%
    Rose 48.12%
    Spicy 45.44%
    Mint 41.03%
    Tobacco 40.98%
    Apple 37.54%
    Berry 34.86%

     

    Flavor
    Fruity 65.57%
    Woody 46.53%
    Sweet 40.28%
    Berry 34.79%
    Tropical 33.19%
    Minty 32.49%
    Herbal 32.42%
    Floral 32.07%
    Fruit 28.35%
    Tobacco 28.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.84 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    215°C

    Flash point

    • 91.33 ˚C est.

  • Synonyms

    • 81752-87-6
    • Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
    • EC 432-350-9
    • methyl 2,2-dimethyl-6-methylenecyclohexanecarboxylate
    • DTXSID7051399
    • methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
    • Romascone
    • Methyl-.gamma.-Cyclogeranate
    • SCHEMBL755859
    • DTXCID8030001
    • NS00077754
    • methyl 2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate
    • 432-350-9

  • Applications

    Chemical name: Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester; CAS 81752-87-6. It is primarily used as an intermediate and building block in the synthesis of specialty chemicals for industrial manufacturing processes. In fragrance and cosmetics, it can serve as an odorant ingredient or a precursor for aroma compounds. It is also used as a building block for polymers and plastics, providing routes to polyester-type materials and other specialty resins. In coatings, inks, and adhesives, it may function as a reactive intermediate or additive in resin formulations. For broader industrial applications, its use is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1168.1
    methanol 1342.3
    isopropanol 1458.42
    water 3.72
    ethyl acetate 805.4
    n-propanol 1161.37
    acetone 1107.94
    n-butanol 1008.37
    acetonitrile 1300.19
    DMF 1565.76
    toluene 698.34
    isobutanol 954.59
    1,4-dioxane 2357.6
    methyl acetate 853.14
    THF 3074.13
    2-butanone 956.77
    n-pentanol 595.93
    sec-butanol 1087.81
    n-hexane 120.58
    ethylene glycol 310.37
    NMP 1061.63
    cyclohexane 287.88
    DMSO 876.67
    n-butyl acetate 571.77
    n-octanol 468.39
    chloroform 3472.26
    n-propyl acetate 429.42
    acetic acid 848.78
    dichloromethane 2413.93
    cyclohexanone 1580.93
    propylene glycol 499.24
    isopropyl acetate 544.46
    DMAc 671.7
    2-ethoxyethanol 560.92
    isopentanol 756.64
    n-heptane 107.13
    ethyl formate 746.96
    1,2-dichloroethane 1370.48
    n-hexanol 975.6
    2-methoxyethanol 1156.96
    isobutyl acetate 308.12
    tetrachloromethane 528.93
    n-pentyl acetate 388.97
    transcutol 863.53
    n-heptanol 423.9
    ethylbenzene 356.21
    MIBK 538.51
    2-propoxyethanol 1001.12
    tert-butanol 1444.45
    MTBE 829.52
    2-butoxyethanol 461.49
    propionic acid 798.26
    o-xylene 425.84
    formic acid 313.33
    diethyl ether 846.71
    m-xylene 548.0
    p-xylene 438.08
    chlorobenzene 907.78
    dimethyl carbonate 330.26
    n-octane 53.58
    formamide 365.5
    cyclopentanone 1903.16
    2-pentanone 820.69
    anisole 570.56
    cyclopentyl methyl ether 1159.09
    gamma-butyrolactone 1980.07
    1-methoxy-2-propanol 1078.77
    pyridine 1412.45
    3-pentanone 555.21
    furfural 1194.81
    n-dodecane 47.59
    diethylene glycol 692.86
    diisopropyl ether 268.54
    tert-amyl alcohol 958.99
    acetylacetone 744.65
    n-hexadecane 54.95
    acetophenone 424.46
    methyl propionate 664.36
    isopentyl acetate 513.39
    trichloroethylene 2363.1
    n-nonanol 359.37
    cyclohexanol 1259.28
    benzyl alcohol 519.61
    2-ethylhexanol 451.63
    isooctanol 332.56
    dipropyl ether 407.26
    1,2-dichlorobenzene 709.44
    ethyl lactate 269.1
    propylene carbonate 1109.48
    n-methylformamide 943.04
    2-pentanol 780.66
    n-pentane 164.98
    1-propoxy-2-propanol 704.8
    1-methoxy-2-propyl acetate 547.74
    2-(2-methoxypropoxy) propanol 369.6
    mesitylene 363.03
    ε-caprolactone 1237.49
    p-cymene 251.52
    epichlorohydrin 2013.86
    1,1,1-trichloroethane 1475.58
    2-aminoethanol 585.3
    morpholine-4-carbaldehyde 1079.97
    sulfolane 1566.26
    2,2,4-trimethylpentane 78.3
    2-methyltetrahydrofuran 1783.22
    n-hexyl acetate 617.48
    isooctane 78.18
    2-(2-butoxyethoxy)ethanol 523.68
    sec-butyl acetate 297.61
    tert-butyl acetate 569.87
    decalin 116.73
    glycerin 515.8
    diglyme 768.01
    acrylic acid 656.2
    isopropyl myristate 236.37
    n-butyric acid 1063.12
    acetyl acetate 469.69
    di(2-ethylhexyl) phthalate 214.79
    ethyl propionate 396.44
    nitromethane 1147.06
    1,2-diethoxyethane 431.4
    benzonitrile 773.55
    trioctyl phosphate 184.62
    1-bromopropane 1034.68
    gamma-valerolactone 1816.3
    n-decanol 273.08
    triethyl phosphate 184.7
    4-methyl-2-pentanol 426.64
    propionitrile 1226.6
    vinylene carbonate 927.7
    1,1,2-trichlorotrifluoroethane 897.13
    DMS 391.86
    cumene 249.6
    2-octanol 358.81
    2-hexanone 472.23
    octyl acetate 304.89
    limonene 358.56
    1,2-dimethoxyethane 936.11
    ethyl orthosilicate 176.3
    tributyl phosphate 193.96
    diacetone alcohol 638.47
    N,N-dimethylaniline 341.91
    acrylonitrile 1297.07
    aniline 783.39
    1,3-propanediol 809.4
    bromobenzene 953.46
    dibromomethane 1805.35
    1,1,2,2-tetrachloroethane 1931.98
    2-methyl-cyclohexyl acetate 335.66
    tetrabutyl urea 243.02
    diisobutyl methanol 263.12
    2-phenylethanol 595.8
    styrene 400.15
    dioctyl adipate 265.72
    dimethyl sulfate 464.05
    ethyl butyrate 354.65
    methyl lactate 400.93
    butyl lactate 305.59
    diethyl carbonate 246.18
    propanediol butyl ether 474.06
    triethyl orthoformate 249.28
    p-tert-butyltoluene 266.09
    methyl 4-tert-butylbenzoate 440.2
    morpholine 2268.48
    tert-butylamine 885.67
    n-dodecanol 209.24
    dimethoxymethane 964.39
    ethylene carbonate 843.4
    cyrene 401.34
    2-ethoxyethyl acetate 407.71
    2-ethylhexyl acetate 375.8
    1,2,4-trichlorobenzene 756.69
    4-methylpyridine 1260.96
    dibutyl ether 335.77
    2,6-dimethyl-4-heptanol 263.12
    DEF 647.41
    dimethyl isosorbide 674.3
    tetrachloroethylene 1135.18
    eugenol 407.8
    triacetin 374.12
    span 80 401.78
    1,4-butanediol 349.3
    1,1-dichloroethane 1708.65
    2-methyl-1-pentanol 473.87
    methyl formate 810.85
    2-methyl-1-butanol 713.75
    n-decane 78.58
    butyronitrile 1208.6
    3,7-dimethyl-1-octanol 381.42
    1-chlorooctane 320.14
    1-chlorotetradecane 121.11
    n-nonane 82.8
    undecane 59.67
    tert-butylcyclohexane 105.57
    cyclooctane 97.06
    cyclopentanol 1389.54
    tetrahydropyran 2177.14
    tert-amyl methyl ether 519.02
    2,5,8-trioxanonane 518.04
    1-hexene 365.9
    2-isopropoxyethanol 414.68
    2,2,2-trifluoroethanol 310.35
    methyl butyrate 524.66

    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