4,6,6-Trimethylcyclohex-1-ene-1-carboxylic acid

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  • Identifiers

    CAS number
    85665-90-3

    Molecular formula
    C10H16O2

    SMILES
    CC1CC=C(C(C1)(C)C)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.34%
    Herbal 50.38%
    Mint 44.98%
    Woody 39.51%
    Tobacco 38.08%
    Floral 36.94%
    Sweet 36.68%
    Spicy 35.56%
    Dry 30.53%
    Camphoreous 26.72%

     

    Flavor
    Sweet 47.62%
    Woody 44.19%
    Fruity 40.3%
    Tobacco 36.64%
    Minty 31.86%
    Herbal 31.0%
    Powdery 29.58%
    Phenolic 29.56%
    Dry 28.19%
    Mint 27.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.93 (neutral)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    251°C

    Flash point

    • 138.33 ˚C est.

  • Synonyms

    • 85665-90-3
    • SCHEMBL28158686
    • 4,6,6-TRIMETHYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
    • ZQYCJVJZOLWJJA-UHFFFAOYSA-N
    • DTXSID201006263
    • 85665-90-3

  • Applications

    Chemical name: 4,6,6-Trimethylcyclohex-1-ene-1-carboxylic acid; CAS number: 85665-90-3. In practice, this compound is viewed as an intermediate and fragrance/cosmetics ingredient, potentially serving as a building block for fragrance molecules and other specialty fragrance compounds. It may also be used as a feedstock for polymers and coatings/inks, or as a precursor for specialty chemical derivatives. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 589.45
    methanol 737.78
    isopropanol 377.7
    water 1.31
    ethyl acetate 482.51
    n-propanol 414.42
    acetone 628.57
    n-butanol 362.14
    acetonitrile 512.83
    DMF 1123.78
    toluene 126.84
    isobutanol 251.03
    1,4-dioxane 1167.4
    methyl acetate 414.46
    THF 2391.61
    2-butanone 419.14
    n-pentanol 192.34
    sec-butanol 240.91
    n-hexane 18.76
    ethylene glycol 99.04
    NMP 998.71
    cyclohexane 30.64
    DMSO 724.33
    n-butyl acetate 354.55
    n-octanol 143.63
    chloroform 577.38
    n-propyl acetate 202.57
    acetic acid 419.71
    dichloromethane 648.87
    cyclohexanone 694.96
    propylene glycol 165.37
    isopropyl acetate 263.67
    DMAc 351.1
    2-ethoxyethanol 271.48
    isopentanol 247.03
    n-heptane 23.67
    ethyl formate 371.55
    1,2-dichloroethane 435.33
    n-hexanol 418.58
    2-methoxyethanol 780.51
    isobutyl acetate 115.04
    tetrachloromethane 74.92
    n-pentyl acetate 173.42
    transcutol 799.29
    n-heptanol 149.11
    ethylbenzene 57.01
    MIBK 239.73
    2-propoxyethanol 674.61
    tert-butanol 400.37
    MTBE 232.36
    2-butoxyethanol 236.87
    propionic acid 320.79
    o-xylene 73.54
    formic acid 206.07
    diethyl ether 357.53
    m-xylene 112.83
    p-xylene 68.19
    chlorobenzene 224.19
    dimethyl carbonate 186.96
    n-octane 9.03
    formamide 283.44
    cyclopentanone 1076.93
    2-pentanone 409.83
    anisole 166.76
    cyclopentyl methyl ether 568.68
    gamma-butyrolactone 1512.4
    1-methoxy-2-propanol 642.65
    pyridine 454.59
    3-pentanone 226.49
    furfural 697.95
    n-dodecane 8.29
    diethylene glycol 417.5
    diisopropyl ether 93.03
    tert-amyl alcohol 223.11
    acetylacetone 448.98
    n-hexadecane 9.72
    acetophenone 147.98
    methyl propionate 397.48
    isopentyl acetate 282.96
    trichloroethylene 745.99
    n-nonanol 120.4
    cyclohexanol 270.15
    benzyl alcohol 139.88
    2-ethylhexanol 174.31
    isooctanol 106.92
    dipropyl ether 175.62
    1,2-dichlorobenzene 196.74
    ethyl lactate 102.17
    propylene carbonate 635.99
    n-methylformamide 672.77
    2-pentanol 212.23
    n-pentane 22.13
    1-propoxy-2-propanol 426.96
    1-methoxy-2-propyl acetate 397.62
    2-(2-methoxypropoxy) propanol 206.39
    mesitylene 71.48
    ε-caprolactone 623.78
    p-cymene 61.7
    epichlorohydrin 1372.33
    1,1,1-trichloroethane 312.78
    2-aminoethanol 230.62
    morpholine-4-carbaldehyde 822.86
    sulfolane 1140.22
    2,2,4-trimethylpentane 12.43
    2-methyltetrahydrofuran 1026.53
    n-hexyl acetate 265.18
    isooctane 15.86
    2-(2-butoxyethoxy)ethanol 329.51
    sec-butyl acetate 124.16
    tert-butyl acetate 288.6
    decalin 16.57
    glycerin 197.59
    diglyme 500.67
    acrylic acid 255.89
    isopropyl myristate 96.56
    n-butyric acid 449.8
    acetyl acetate 251.9
    di(2-ethylhexyl) phthalate 103.48
    ethyl propionate 190.88
    nitromethane 839.5
    1,2-diethoxyethane 271.83
    benzonitrile 233.72
    trioctyl phosphate 90.94
    1-bromopropane 222.89
    gamma-valerolactone 1310.05
    n-decanol 90.68
    triethyl phosphate 80.55
    4-methyl-2-pentanol 130.19
    propionitrile 354.86
    vinylene carbonate 467.72
    1,1,2-trichlorotrifluoroethane 406.16
    DMS 206.85
    cumene 42.85
    2-octanol 95.16
    2-hexanone 187.02
    octyl acetate 130.99
    limonene 100.04
    1,2-dimethoxyethane 471.07
    ethyl orthosilicate 79.03
    tributyl phosphate 101.07
    diacetone alcohol 349.63
    N,N-dimethylaniline 94.47
    acrylonitrile 409.1
    aniline 196.23
    1,3-propanediol 382.04
    bromobenzene 195.98
    dibromomethane 382.09
    1,1,2,2-tetrachloroethane 478.6
    2-methyl-cyclohexyl acetate 159.0
    tetrabutyl urea 121.47
    diisobutyl methanol 96.37
    2-phenylethanol 230.17
    styrene 62.53
    dioctyl adipate 130.65
    dimethyl sulfate 254.85
    ethyl butyrate 194.79
    methyl lactate 190.39
    butyl lactate 152.69
    diethyl carbonate 117.24
    propanediol butyl ether 242.19
    triethyl orthoformate 128.71
    p-tert-butyltoluene 68.65
    methyl 4-tert-butylbenzoate 184.97
    morpholine 1295.06
    tert-butylamine 223.4
    n-dodecanol 67.77
    dimethoxymethane 804.51
    ethylene carbonate 404.75
    cyrene 203.32
    2-ethoxyethyl acetate 251.83
    2-ethylhexyl acetate 205.6
    1,2,4-trichlorobenzene 221.73
    4-methylpyridine 460.68
    dibutyl ether 123.68
    2,6-dimethyl-4-heptanol 96.37
    DEF 391.44
    dimethyl isosorbide 466.22
    tetrachloroethylene 283.59
    eugenol 164.17
    triacetin 174.28
    span 80 213.5
    1,4-butanediol 104.17
    1,1-dichloroethane 397.88
    2-methyl-1-pentanol 132.85
    methyl formate 544.53
    2-methyl-1-butanol 201.56
    n-decane 14.37
    butyronitrile 399.92
    3,7-dimethyl-1-octanol 127.62
    1-chlorooctane 76.64
    1-chlorotetradecane 28.14
    n-nonane 13.49
    undecane 10.65
    tert-butylcyclohexane 16.85
    cyclooctane 11.31
    cyclopentanol 447.29
    tetrahydropyran 876.81
    tert-amyl methyl ether 155.49
    2,5,8-trioxanonane 332.91
    1-hexene 74.71
    2-isopropoxyethanol 171.15
    2,2,2-trifluoroethanol 144.06
    methyl butyrate 236.86

    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