Dimedone

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  • Identifiers

    CAS number
    126-81-8

    Molecular formula
    C8H12O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 58.34%
    Woody 56.17%
    Mint 56.15%
    Tobacco 55.7%
    Camphoreous 46.17%
    Herbal 40.39%
    Nutty 37.56%
    Caramellic 36.16%
    Musty 35.85%
    Fruity 34.06%

     

    Flavor
    Sweet 67.73%
    Fruity 67.3%
    Woody 56.26%
    Green 53.84%
    Tobacco 52.98%
    Musty 40.22%
    Caramel 33.73%
    Phenolic 33.23%
    Nutty 33.23%
    Herbal 32.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.57 (neutral)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    232°C

    Flash point

    • 81.47 ˚C est.

  • Synonyms

    • Dimedone
    • 126-81-8
    • 5,5-Dimethylcyclohexane-1,3-dione
    • 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE
    • Methone
    • Cyclomethone
    • 1,3-Cyclohexanedione, 5,5-dimethyl-
    • Medon
    • Dimedon
    • Methon
    • Dimethyldihydroresorcinol
    • 5,5-Dimethyldihydroresorcinol
    • 5,5-Dimethylhydroresorcinol
    • 1,1-Dimethyl-3,5-diketocyclohexane
    • 1,1-Dimethyl-3,5-cyclohexanedione
    • 5,5-dimethyl-cyclohexane-1,3-dione
    • LU 274
    • MFCD00001588
    • UNII-B2B5DSX2FC
    • B2B5DSX2FC
    • EINECS 204-804-4
    • NSC 14984
    • AI3-19939
    • NSC-14984
    • DTXSID8021987
    • 5,5-dimethyl-1,3-cyclohexandion
    • EC 204-804-4
    • 5,5-Dimethyl-1,3-cyclohexadione
    • 5,5-Dimethyl-1,3-dihydroresorcinol
    • 1,5-cyclohexanedione
    • 5,3-cyclohexanedione
    • 5,3-dione
    • 1,5-diketocyclohexane
    • 1, 5,5-dimethyl-
    • 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE [MI]
    • 5,5'-dimethylcyclohexane-1,3-dione
    • 5,5Dimethylhydroresorcinol
    • 5,5Dimethyldihydroresorcinol
    • SCHEMBL123127
    • DTXCID101987
    • 1,1Dimethyl3,5cyclohexanedione
    • 5,5Dimethylcyclohexane1,3dione
    • 1,1Dimethyl3,5diketocyclohexane
    • 1,3Cyclohexanedione, 5,5dimethyl
    • 5,5-dimethyl-1,3cyclohexanedione
    • 5,5-dimethyl-1,3-cyclohexandione
    • 5,5-dimethylcyclohexan-1,3-dione
    • NSC14984
    • NSC17544
    • NSC43759
    • NSC-17544
    • NSC-43759
    • NSC242994
    • STK365156
    • 5, 5-dimethyl-1,3-cyclohexanedione
    • 5,5-dimethyl-1, 3-cyclohexanedione
    • AKOS000119900
    • CS-W016456
    • FD02625
    • HY-W015740
    • NSC-242994
    • SB15818
    • AS-14592
    • BP-12997
    • SY010547
    • 5,5-Dimethyl-1,3-cyclohexanedione, 95%
    • DB-041841
    • D0701
    • NS00008870
    • EN300-19675
    • D70508
    • Q418261
    • 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE; DIMEDONE
    • F0001-0386
    • Z104474686
    • 5,5-Dimethyl-1,3-cyclohexanedione, for HPLC derivatization, for the determination of aldehyde formaldehyde, >=99.0%

  • Applications

    Dimedone (CAS 126-81-8) is a cyclic 1,3-diketone that serves as a versatile building block in organic synthesis, enabling the preparation of a broad range of 1,3-diketone derivatives and heterocyclic scaffolds for medicinal chemistry, agrochemicals, and materials research. It also functions as a reagent for derivatization and analytical detection of carbonyl-containing species, with its derivatives used as selective probes in biochemical and chemical biology applications, notably as covalent traps for sulfenic acids in proteins and related sensing contexts. In chemical biology, dimedone-based probes enable visualization and quantification of sulfenylation events; in materials and coordination chemistry, dimedone derivatives act as ligands or precursors for functional materials and catalysts. Finally, as a synthetic building block, dimedone is used to access libraries of compounds for pharmaceutical and related applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 218.03
    methanol 376.87
    isopropanol 151.98
    water 23.24
    ethyl acetate 218.53
    n-propanol 184.03
    acetone 270.23
    n-butanol 138.99
    acetonitrile 228.28
    DMF 339.48
    toluene 75.24
    isobutanol 120.22
    1,4-dioxane 272.09
    methyl acetate 246.62
    THF 517.85
    2-butanone 185.9
    n-pentanol 81.0
    sec-butanol 130.67
    n-hexane 34.12
    ethylene glycol 118.26
    NMP 482.93
    cyclohexane 43.53
    DMSO 167.29
    n-butyl acetate 129.26
    n-octanol 99.14
    chloroform 447.89
    n-propyl acetate 110.08
    acetic acid 615.26
    dichloromethane 271.18
    cyclohexanone 273.25
    propylene glycol 151.7
    isopropyl acetate 127.17
    DMAc 289.54
    2-ethoxyethanol 122.44
    isopentanol 89.4
    n-heptane 32.44
    ethyl formate 177.62
    1,2-dichloroethane 158.92
    n-hexanol 190.21
    2-methoxyethanol 293.08
    isobutyl acetate 73.72
    tetrachloromethane 68.27
    n-pentyl acetate 84.71
    transcutol 420.3
    n-heptanol 73.41
    ethylbenzene 49.23
    MIBK 106.27
    2-propoxyethanol 277.05
    tert-butanol 174.76
    MTBE 109.35
    2-butoxyethanol 119.1
    propionic acid 315.75
    o-xylene 68.79
    formic acid 307.7
    diethyl ether 144.62
    m-xylene 75.41
    p-xylene 63.71
    chlorobenzene 116.07
    dimethyl carbonate 108.29
    n-octane 12.63
    formamide 183.35
    cyclopentanone 346.9
    2-pentanone 167.07
    anisole 100.52
    cyclopentyl methyl ether 231.63
    gamma-butyrolactone 516.69
    1-methoxy-2-propanol 232.97
    pyridine 188.39
    3-pentanone 138.64
    furfural 343.33
    n-dodecane 12.26
    diethylene glycol 228.46
    diisopropyl ether 53.94
    tert-amyl alcohol 130.26
    acetylacetone 207.64
    n-hexadecane 13.18
    acetophenone 102.62
    methyl propionate 196.87
    isopentyl acetate 106.39
    trichloroethylene 334.85
    n-nonanol 87.29
    cyclohexanol 155.5
    benzyl alcohol 88.7
    2-ethylhexanol 93.15
    isooctanol 56.79
    dipropyl ether 103.83
    1,2-dichlorobenzene 110.5
    ethyl lactate 92.6
    propylene carbonate 290.11
    n-methylformamide 249.37
    2-pentanol 98.54
    n-pentane 32.26
    1-propoxy-2-propanol 183.65
    1-methoxy-2-propyl acetate 175.02
    2-(2-methoxypropoxy) propanol 153.18
    mesitylene 52.39
    ε-caprolactone 279.3
    p-cymene 47.43
    epichlorohydrin 326.98
    1,1,1-trichloroethane 211.81
    2-aminoethanol 162.09
    morpholine-4-carbaldehyde 345.89
    sulfolane 400.33
    2,2,4-trimethylpentane 16.99
    2-methyltetrahydrofuran 294.49
    n-hexyl acetate 164.18
    isooctane 14.31
    2-(2-butoxyethoxy)ethanol 190.48
    sec-butyl acetate 76.82
    tert-butyl acetate 145.16
    decalin 22.79
    glycerin 201.01
    diglyme 248.89
    acrylic acid 315.6
    isopropyl myristate 69.04
    n-butyric acid 289.82
    acetyl acetate 183.48
    di(2-ethylhexyl) phthalate 73.59
    ethyl propionate 122.35
    nitromethane 592.45
    1,2-diethoxyethane 103.88
    benzonitrile 123.71
    trioctyl phosphate 57.21
    1-bromopropane 115.93
    gamma-valerolactone 414.82
    n-decanol 69.27
    triethyl phosphate 68.59
    4-methyl-2-pentanol 62.38
    propionitrile 160.91
    vinylene carbonate 255.39
    1,1,2-trichlorotrifluoroethane 289.47
    DMS 152.5
    cumene 42.33
    2-octanol 54.05
    2-hexanone 94.67
    octyl acetate 93.49
    limonene 70.71
    1,2-dimethoxyethane 175.45
    ethyl orthosilicate 62.66
    tributyl phosphate 74.26
    diacetone alcohol 174.5
    N,N-dimethylaniline 76.06
    acrylonitrile 202.67
    aniline 115.71
    1,3-propanediol 171.77
    bromobenzene 99.24
    dibromomethane 196.19
    1,1,2,2-tetrachloroethane 262.17
    2-methyl-cyclohexyl acetate 102.85
    tetrabutyl urea 85.2
    diisobutyl methanol 54.63
    2-phenylethanol 119.42
    styrene 50.57
    dioctyl adipate 97.75
    dimethyl sulfate 159.06
    ethyl butyrate 109.47
    methyl lactate 142.74
    butyl lactate 97.21
    diethyl carbonate 85.77
    propanediol butyl ether 143.59
    triethyl orthoformate 81.86
    p-tert-butyltoluene 50.99
    methyl 4-tert-butylbenzoate 137.42
    morpholine 296.38
    tert-butylamine 116.62
    n-dodecanol 55.46
    dimethoxymethane 220.39
    ethylene carbonate 200.69
    cyrene 143.92
    2-ethoxyethyl acetate 120.81
    2-ethylhexyl acetate 85.81
    1,2,4-trichlorobenzene 136.66
    4-methylpyridine 175.99
    dibutyl ether 78.78
    2,6-dimethyl-4-heptanol 54.63
    DEF 177.65
    dimethyl isosorbide 226.95
    tetrachloroethylene 171.13
    eugenol 123.2
    triacetin 164.46
    span 80 148.63
    1,4-butanediol 65.43
    1,1-dichloroethane 204.53
    2-methyl-1-pentanol 61.4
    methyl formate 232.75
    2-methyl-1-butanol 97.89
    n-decane 20.32
    butyronitrile 141.73
    3,7-dimethyl-1-octanol 90.32
    1-chlorooctane 64.39
    1-chlorotetradecane 29.51
    n-nonane 20.74
    undecane 15.2
    tert-butylcyclohexane 23.74
    cyclooctane 19.19
    cyclopentanol 197.61
    tetrahydropyran 234.07
    tert-amyl methyl ether 100.95
    2,5,8-trioxanonane 198.26
    1-hexene 70.46
    2-isopropoxyethanol 85.19
    2,2,2-trifluoroethanol 257.05
    methyl butyrate 140.26

    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