2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione

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  • Identifiers

    CAS number
    41654-27-7

    Molecular formula
    C10H14O3

    SMILES
    CC1=C(C(=O)CC(C1=O)(C)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 74.8%
    Caramellic 67.68%
    Burnt 46.14%
    Tobacco 44.36%
    Mint 38.64%
    Nutty 35.77%
    Tea 35.09%
    Camphoreous 34.87%
    Woody 33.17%
    Hay 32.91%

     

    Flavor
    Sweet 69.01%
    Tobacco 61.2%
    Woody 57.56%
    Caramel 48.92%
    Fruity 46.07%
    Musty 35.11%
    Powdery 33.98%
    Herbal 33.68%
    Phenolic 33.36%
    Dry 32.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.19 (neutral)

    Molecular weight
    182.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    283°C

    Flash point

    • 103.54 ˚C est.

  • Synonyms

    • 2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
    • 41654-27-7
    • SCHEMBL3154372
    • 2-Cyclohexene-1,4-dione, 2-methoxy-3,5,5-trimethyl-
    • DTXSID30961877
    • ATEVRAIEOLFIJD-UHFFFAOYSA-N
    • 2-methoxy-3,5,5-trimethylcyclohex-2-en-1,4-dion
    • 41654-27-7

  • Applications

    2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione (CAS 41654-27-7) is primarily used as a synthetic intermediate for specialty chemicals and can serve as a building block for pharmaceutical or agrochemical scaffolds; it may also be considered as a precursor or component for fragrance and flavor applications in perfumery and flavor industries; in cosmetics and personal care, it can function as an intermediate or formulation-building block; in polymer, coatings, and inks chemistry, it can provide a foundational structure for certain materials; and in cleaning and household product formulations, it may be evaluated as a fragrance contributor or odor-bearing matrix.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 226.13
    methanol 374.77
    isopropanol 156.06
    water 6.08
    ethyl acetate 181.31
    n-propanol 158.4
    acetone 223.86
    n-butanol 170.82
    acetonitrile 304.78
    DMF 365.47
    toluene 181.02
    isobutanol 113.93
    1,4-dioxane 492.25
    methyl acetate 197.25
    THF 483.03
    2-butanone 181.31
    n-pentanol 134.9
    sec-butanol 128.24
    n-hexane 18.46
    ethylene glycol 85.68
    NMP 297.16
    cyclohexane 39.33
    DMSO 181.93
    n-butyl acetate 134.25
    n-octanol 89.22
    chloroform 713.11
    n-propyl acetate 127.69
    acetic acid 351.1
    dichloromethane 599.92
    cyclohexanone 286.1
    propylene glycol 54.49
    isopropyl acetate 102.59
    DMAc 233.62
    2-ethoxyethanol 217.72
    isopentanol 131.95
    n-heptane 18.94
    ethyl formate 235.52
    1,2-dichloroethane 271.77
    n-hexanol 150.64
    2-methoxyethanol 374.94
    isobutyl acetate 80.25
    tetrachloromethane 146.6
    n-pentyl acetate 94.36
    transcutol 274.96
    n-heptanol 84.77
    ethylbenzene 100.38
    MIBK 106.46
    2-propoxyethanol 248.52
    tert-butanol 183.51
    MTBE 121.97
    2-butoxyethanol 133.35
    propionic acid 141.66
    o-xylene 113.76
    formic acid 265.61
    diethyl ether 158.38
    m-xylene 129.85
    p-xylene 129.45
    chlorobenzene 204.68
    dimethyl carbonate 101.19
    n-octane 10.39
    formamide 302.27
    cyclopentanone 311.86
    2-pentanone 158.5
    anisole 171.78
    cyclopentyl methyl ether 184.22
    gamma-butyrolactone 369.97
    1-methoxy-2-propanol 195.94
    pyridine 346.46
    3-pentanone 124.13
    furfural 430.93
    n-dodecane 9.37
    diethylene glycol 226.99
    diisopropyl ether 53.45
    tert-amyl alcohol 136.23
    acetylacetone 189.3
    n-hexadecane 10.82
    acetophenone 164.42
    methyl propionate 148.98
    isopentyl acetate 112.36
    trichloroethylene 555.59
    n-nonanol 79.15
    cyclohexanol 164.68
    benzyl alcohol 176.13
    2-ethylhexanol 85.57
    isooctanol 65.14
    dipropyl ether 87.91
    1,2-dichlorobenzene 193.18
    ethyl lactate 76.29
    propylene carbonate 229.45
    n-methylformamide 277.54
    2-pentanol 96.03
    n-pentane 21.85
    1-propoxy-2-propanol 128.17
    1-methoxy-2-propyl acetate 121.29
    2-(2-methoxypropoxy) propanol 108.48
    mesitylene 82.44
    ε-caprolactone 249.46
    p-cymene 64.92
    epichlorohydrin 396.29
    1,1,1-trichloroethane 294.31
    2-aminoethanol 126.23
    morpholine-4-carbaldehyde 358.65
    sulfolane 276.86
    2,2,4-trimethylpentane 13.3
    2-methyltetrahydrofuran 281.64
    n-hexyl acetate 135.06
    isooctane 11.3
    2-(2-butoxyethoxy)ethanol 142.32
    sec-butyl acetate 84.3
    tert-butyl acetate 112.56
    decalin 24.94
    glycerin 104.04
    diglyme 277.3
    acrylic acid 158.38
    isopropyl myristate 55.45
    n-butyric acid 203.82
    acetyl acetate 150.82
    di(2-ethylhexyl) phthalate 60.71
    ethyl propionate 117.52
    nitromethane 445.64
    1,2-diethoxyethane 126.58
    benzonitrile 244.79
    trioctyl phosphate 46.71
    1-bromopropane 151.8
    gamma-valerolactone 404.09
    n-decanol 56.89
    triethyl phosphate 66.3
    4-methyl-2-pentanol 60.09
    propionitrile 199.5
    vinylene carbonate 266.1
    1,1,2-trichlorotrifluoroethane 251.76
    DMS 114.06
    cumene 70.68
    2-octanol 60.13
    2-hexanone 124.17
    octyl acetate 71.47
    limonene 75.99
    1,2-dimethoxyethane 358.31
    ethyl orthosilicate 66.16
    tributyl phosphate 51.39
    diacetone alcohol 135.37
    N,N-dimethylaniline 126.34
    acrylonitrile 267.26
    aniline 178.23
    1,3-propanediol 204.83
    bromobenzene 204.38
    dibromomethane 353.46
    1,1,2,2-tetrachloroethane 381.9
    2-methyl-cyclohexyl acetate 96.48
    tetrabutyl urea 69.28
    diisobutyl methanol 51.66
    2-phenylethanol 164.57
    styrene 117.75
    dioctyl adipate 75.46
    dimethyl sulfate 119.51
    ethyl butyrate 115.81
    methyl lactate 82.03
    butyl lactate 73.51
    diethyl carbonate 92.91
    propanediol butyl ether 100.34
    triethyl orthoformate 83.78
    p-tert-butyltoluene 63.39
    methyl 4-tert-butylbenzoate 124.55
    morpholine 456.53
    tert-butylamine 121.22
    n-dodecanol 42.66
    dimethoxymethane 293.65
    ethylene carbonate 209.67
    cyrene 142.35
    2-ethoxyethyl acetate 119.84
    2-ethylhexyl acetate 93.74
    1,2,4-trichlorobenzene 208.59
    4-methylpyridine 311.55
    dibutyl ether 76.09
    2,6-dimethyl-4-heptanol 51.66
    DEF 176.08
    dimethyl isosorbide 192.2
    tetrachloroethylene 308.33
    eugenol 130.58
    triacetin 108.66
    span 80 88.17
    1,4-butanediol 87.9
    1,1-dichloroethane 260.41
    2-methyl-1-pentanol 115.62
    methyl formate 285.08
    2-methyl-1-butanol 117.89
    n-decane 15.82
    butyronitrile 235.79
    3,7-dimethyl-1-octanol 70.31
    1-chlorooctane 62.16
    1-chlorotetradecane 26.53
    n-nonane 14.88
    undecane 11.91
    tert-butylcyclohexane 21.41
    cyclooctane 15.15
    cyclopentanol 171.09
    tetrahydropyran 316.37
    tert-amyl methyl ether 103.01
    2,5,8-trioxanonane 177.03
    1-hexene 58.67
    2-isopropoxyethanol 137.07
    2,2,2-trifluoroethanol 165.95
    methyl butyrate 157.41

    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