2,6,6-Trimethyl-2-hydroxycyclohexanone

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  • Identifiers

    CAS number
    7500-42-7

    Molecular formula
    C9H16O2

    SMILES
    CC1(CCCC(C1=O)(C)O)C

  • Odor profile

    Fragrance
    Sweet 77.14%
    Herbal 58.71%
    Camphoreous 53.53%
    Woody 47.11%
    Mint 47.06%
    Tobacco 45.22%
    Citrus 42.14%
    Musty 37.29%
    Earthy 34.56%
    Hay 34.24%

     

    Flavor
    Sweet 80.05%
    Herbal 61.84%
    Tobacco 50.87%
    Woody 36.96%
    Camphor 35.47%
    Minty 31.23%
    Coumarin 31.11%
    Caramel 26.78%
    Musty 26.12%
    Balsam 24.81%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    9.46 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 232.00 to 233.00 °C. @ 760.00 mm Hg

    Flash point

    • 89.8 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2,6,6-trimethyl-2-hydroxycyclohexanone
    • 2-hydroxy-2,6,6-trimethylcyclohexan-1-one
    • 7500-42-7
    • 2-hydroxy-2,6,6-trimethylcyclohexanone
    • Cyclohexanone, 2-hydroxy-2,6,6-trimethyl-
    • MH0UUM21K0
    • NSC 401666
    • NSC-401666
    • FEMA NO. 4531
    • 2,6,6-TRIMETHYL-6-HYDROXYCYCLOHEXANONE
    • 6-HYDROXY-2,2,6-TRIMETHYLCYCLOHEXANONE
    • (+/-)-2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXANONE
    • UNII-MH0UUM21K0
    • NSC401666
    • SCHEMBL1244972
    • DTXSID60864084
    • CHEBI:171777
    • AKOS015907431
    • 2,2,6-Trimethyl-6-hydroxycyclohexanone
    • 2-hydroxy-2,6,6-trimethyl-cyclohexanone
    • NS00121469
    • Q27284023

  • Applications

    Chemical name: 2,6,6-Trimethyl-2-hydroxycyclohexanone; CAS number: 7500-42-7. 2,6,6-Trimethyl-2-hydroxycyclohexanone is primarily regarded as a synthetic intermediate in the chemical industry; in perfumery it functions as an aroma ingredient or fragrance precursor for more complex odor compounds. In cosmetics and personal care, it may serve as a fragrance component or precursor in formulations. In household and cleaning products, it can be used as a fragrance additive providing a distinctive aroma profile. In pharmaceuticals, it can act as a chiral building block or as an intermediate in the synthesis of more complex organic molecules. In industrial manufacturing and plastics, it is used as an intermediate or precursor for specialized compounds employed in material science applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 993.28
    methanol 1866.04
    isopropanol 576.02
    water 22.71
    ethyl acetate 451.91
    n-propanol 679.71
    acetone 541.28
    n-butanol 521.34
    acetonitrile 670.91
    DMF 667.62
    toluene 214.51
    isobutanol 447.08
    1,4-dioxane 1046.39
    methyl acetate 407.0
    THF 1266.71
    2-butanone 393.93
    n-pentanol 309.14
    sec-butanol 432.51
    n-hexane 80.98
    ethylene glycol 271.14
    NMP 562.57
    cyclohexane 100.46
    DMSO 486.87
    n-butyl acetate 357.7
    n-octanol 238.74
    chloroform 1043.92
    n-propyl acetate 238.3
    acetic acid 925.14
    dichloromethane 793.55
    cyclohexanone 588.78
    propylene glycol 233.69
    isopropyl acetate 288.12
    DMAc 358.36
    2-ethoxyethanol 456.2
    isopentanol 377.8
    n-heptane 61.65
    ethyl formate 379.1
    1,2-dichloroethane 449.73
    n-hexanol 481.71
    2-methoxyethanol 854.08
    isobutyl acetate 170.0
    tetrachloromethane 253.19
    n-pentyl acetate 235.23
    transcutol 1093.86
    n-heptanol 238.47
    ethylbenzene 126.78
    MIBK 265.58
    2-propoxyethanol 685.76
    tert-butanol 620.67
    MTBE 419.86
    2-butoxyethanol 354.4
    propionic acid 482.54
    o-xylene 164.18
    formic acid 698.53
    diethyl ether 545.37
    m-xylene 196.48
    p-xylene 172.33
    chlorobenzene 276.39
    dimethyl carbonate 158.38
    n-octane 25.26
    formamide 607.92
    cyclopentanone 682.45
    2-pentanone 371.3
    anisole 251.03
    cyclopentyl methyl ether 513.95
    gamma-butyrolactone 912.91
    1-methoxy-2-propanol 553.63
    pyridine 444.97
    3-pentanone 266.73
    furfural 635.61
    n-dodecane 18.58
    diethylene glycol 543.46
    diisopropyl ether 191.5
    tert-amyl alcohol 443.25
    acetylacetone 380.47
    n-hexadecane 20.79
    acetophenone 218.93
    methyl propionate 315.2
    isopentyl acetate 308.44
    trichloroethylene 791.76
    n-nonanol 189.24
    cyclohexanol 404.7
    benzyl alcohol 203.42
    2-ethylhexanol 227.16
    isooctanol 173.41
    dipropyl ether 250.89
    1,2-dichlorobenzene 265.97
    ethyl lactate 136.28
    propylene carbonate 443.12
    n-methylformamide 625.87
    2-pentanol 341.69
    n-pentane 84.4
    1-propoxy-2-propanol 406.3
    1-methoxy-2-propyl acetate 333.2
    2-(2-methoxypropoxy) propanol 242.44
    mesitylene 137.15
    ε-caprolactone 521.39
    p-cymene 110.17
    epichlorohydrin 753.76
    1,1,1-trichloroethane 506.1
    2-aminoethanol 462.92
    morpholine-4-carbaldehyde 645.44
    sulfolane 705.12
    2,2,4-trimethylpentane 46.35
    2-methyltetrahydrofuran 717.14
    n-hexyl acetate 353.31
    isooctane 43.83
    2-(2-butoxyethoxy)ethanol 376.43
    sec-butyl acetate 176.54
    tert-butyl acetate 351.54
    decalin 53.25
    glycerin 330.26
    diglyme 618.9
    acrylic acid 429.03
    isopropyl myristate 117.12
    n-butyric acid 555.05
    acetyl acetate 305.48
    di(2-ethylhexyl) phthalate 114.28
    ethyl propionate 206.75
    nitromethane 1022.53
    1,2-diethoxyethane 350.27
    benzonitrile 304.52
    trioctyl phosphate 94.65
    1-bromopropane 308.84
    gamma-valerolactone 820.73
    n-decanol 130.83
    triethyl phosphate 109.08
    4-methyl-2-pentanol 215.42
    propionitrile 479.33
    vinylene carbonate 410.3
    1,1,2-trichlorotrifluoroethane 500.62
    DMS 242.06
    cumene 107.5
    2-octanol 160.84
    2-hexanone 244.29
    octyl acetate 145.33
    limonene 156.71
    1,2-dimethoxyethane 605.79
    ethyl orthosilicate 114.56
    tributyl phosphate 111.08
    diacetone alcohol 335.04
    N,N-dimethylaniline 174.25
    acrylonitrile 500.06
    aniline 262.19
    1,3-propanediol 544.39
    bromobenzene 258.77
    dibromomethane 520.35
    1,1,2,2-tetrachloroethane 632.04
    2-methyl-cyclohexyl acetate 185.39
    tetrabutyl urea 122.56
    diisobutyl methanol 140.32
    2-phenylethanol 262.17
    styrene 138.99
    dioctyl adipate 143.83
    dimethyl sulfate 242.53
    ethyl butyrate 222.99
    methyl lactate 178.9
    butyl lactate 185.99
    diethyl carbonate 152.75
    propanediol butyl ether 305.07
    triethyl orthoformate 167.3
    p-tert-butyltoluene 115.35
    methyl 4-tert-butylbenzoate 232.2
    morpholine 956.73
    tert-butylamine 421.15
    n-dodecanol 94.0
    dimethoxymethane 564.06
    ethylene carbonate 354.68
    cyrene 218.09
    2-ethoxyethyl acetate 289.98
    2-ethylhexyl acetate 229.79
    1,2,4-trichlorobenzene 293.88
    4-methylpyridine 418.03
    dibutyl ether 191.8
    2,6-dimethyl-4-heptanol 140.32
    DEF 333.31
    dimethyl isosorbide 383.93
    tetrachloroethylene 512.56
    eugenol 210.48
    triacetin 237.82
    span 80 225.16
    1,4-butanediol 207.81
    1,1-dichloroethane 512.89
    2-methyl-1-pentanol 241.03
    methyl formate 537.39
    2-methyl-1-butanol 364.21
    n-decane 35.86
    butyronitrile 453.47
    3,7-dimethyl-1-octanol 192.91
    1-chlorooctane 131.35
    1-chlorotetradecane 46.85
    n-nonane 35.84
    undecane 24.55
    tert-butylcyclohexane 53.0
    cyclooctane 41.79
    cyclopentanol 453.42
    tetrahydropyran 765.74
    tert-amyl methyl ether 295.42
    2,5,8-trioxanonane 386.86
    1-hexene 196.17
    2-isopropoxyethanol 299.59
    2,2,2-trifluoroethanol 357.02
    methyl butyrate 250.19

    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