1-Methyl-2,3-cyclohexadione

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  • Identifiers

    CAS number
    3008-43-3

    Molecular formula
    C7H10O2

    SMILES
    CC1CCCC(=O)C1=O

  • Odor profile

    Fragrance
    Caramellic 88.43%
    Sweet 71.83%
    Burnt 68.32%
    Coffee 53.26%
    Nutty 48.54%
    Roasted 40.15%
    Buttery 34.07%
    Woody 32.89%
    Tobacco 31.2%
    Coumarinic 31.09%

     

    Flavor
    Caramel 41.83%
    Maple 40.19%
    Sweet 30.58%
    Minty 26.7%
    Sugar 24.04%
    Fenugreek 23.53%
    Maple syrup 22.96%
    Buttery 22.95%
    Coumarin 21.46%
    Extremely sweet 21.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    7.45 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 64 - 65 °C

    Boiling point

    • 69.00 to 72.00 °C. @ 1.00 mm Hg

    Flash point

    • 70.5 ˚C est.

    Solubility expt.

    • insoluble in water

  • Synonyms

    • 3-Methylcyclohexane-1,2-dione
    • 3008-43-3
    • 3-Methyl-1,2-cyclohexanedione
    • coffee dione
    • 1-Methyl-2,3-cyclohexadione
    • 1,2-Cyclohexanedione, 3-methyl-
    • FEMA No. 3305
    • UNII-2GKY1ALK5L
    • 2GKY1ALK5L
    • MFCD00209518
    • DTXSID9047675
    • EINECS 221-122-2
    • DTXCID7027675
    • FEMA 3305
    • 1-METHYLCYCLOHEXA-2,3-DIONE
    • 1-METHYL-2,3-CYCLOHEXADIONE [FHFI]
    • (+/-)-3-METHYL-1,2-CYCLOHEXANEDIONE
    • methylcyclohexanedione
    • CHEMBL190613
    • SCHEMBL1171870
    • BDBM22771
    • CHEBI:195831
    • Tox21_303634
    • AKOS025396901
    • NCGC00256679-01
    • CAS-3008-43-3
    • CS-0206920
    • NS00012866
    • 3-Methyl-1,2-cyclohexanedione, >=98%, FG
    • Q27254718

  • Applications

    3-Methyl-1,2-cyclohexanedione (CAS 3008-43-3) is a cyclic α-diketone highly valued in laboratory and industrial contexts for its ability to form stable enolates; it is widely used as an intermediate for constructing bicyclic, spiro or heterocyclic scaffolds with biological activity, as a starting point for producing quinone and flavone derivatives, a cross-linking component in conductive polymers, a model compound for studying keto-enol tautomerism and carbonyl reaction kinetics, and also as a flavour-generating agent, selective reducing agent and ligand in transition-metal catalysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 243.74
    methanol 505.75
    isopropanol 141.31
    water 10.64
    ethyl acetate 236.78
    n-propanol 168.17
    acetone 367.44
    n-butanol 148.47
    acetonitrile 384.33
    DMF 351.75
    toluene 78.9
    isobutanol 120.62
    1,4-dioxane 482.31
    methyl acetate 280.26
    THF 478.24
    2-butanone 238.34
    n-pentanol 139.65
    sec-butanol 107.26
    n-hexane 16.32
    ethylene glycol 95.37
    NMP 507.87
    cyclohexane 20.61
    DMSO 532.14
    n-butyl acetate 247.38
    n-octanol 100.37
    chloroform 817.2
    n-propyl acetate 200.02
    acetic acid 754.25
    dichloromethane 789.63
    cyclohexanone 388.37
    propylene glycol 63.32
    isopropyl acetate 138.64
    DMAc 210.53
    2-ethoxyethanol 253.12
    isopentanol 149.07
    n-heptane 10.92
    ethyl formate 240.54
    1,2-dichloroethane 434.85
    n-hexanol 148.05
    2-methoxyethanol 346.09
    isobutyl acetate 117.04
    tetrachloromethane 109.33
    n-pentyl acetate 184.84
    transcutol 1393.79
    n-heptanol 85.4
    ethylbenzene 62.14
    MIBK 144.19
    2-propoxyethanol 263.72
    tert-butanol 186.81
    MTBE 130.08
    2-butoxyethanol 185.59
    propionic acid 315.13
    o-xylene 72.82
    formic acid 418.99
    diethyl ether 158.52
    m-xylene 72.88
    p-xylene 91.41
    chlorobenzene 262.1
    dimethyl carbonate 82.48
    n-octane 7.11
    formamide 530.66
    cyclopentanone 482.41
    2-pentanone 194.46
    anisole 160.55
    cyclopentyl methyl ether 196.18
    gamma-butyrolactone 757.07
    1-methoxy-2-propanol 197.49
    pyridine 363.18
    3-pentanone 134.63
    furfural 666.37
    n-dodecane 7.39
    diethylene glycol 273.11
    diisopropyl ether 58.55
    tert-amyl alcohol 139.51
    acetylacetone 272.42
    n-hexadecane 8.52
    acetophenone 187.81
    methyl propionate 170.31
    isopentyl acetate 206.07
    trichloroethylene 933.96
    n-nonanol 87.68
    cyclohexanol 136.07
    benzyl alcohol 155.95
    2-ethylhexanol 89.75
    isooctanol 75.13
    dipropyl ether 81.72
    1,2-dichlorobenzene 270.8
    ethyl lactate 92.6
    propylene carbonate 378.9
    n-methylformamide 364.12
    2-pentanol 97.73
    n-pentane 13.07
    1-propoxy-2-propanol 179.38
    1-methoxy-2-propyl acetate 206.68
    2-(2-methoxypropoxy) propanol 215.01
    mesitylene 55.27
    ε-caprolactone 392.87
    p-cymene 50.88
    epichlorohydrin 608.32
    1,1,1-trichloroethane 363.26
    2-aminoethanol 150.23
    morpholine-4-carbaldehyde 504.6
    sulfolane 733.06
    2,2,4-trimethylpentane 11.54
    2-methyltetrahydrofuran 307.98
    n-hexyl acetate 261.49
    isooctane 11.23
    2-(2-butoxyethoxy)ethanol 319.3
    sec-butyl acetate 115.64
    tert-butyl acetate 164.49
    decalin 17.4
    glycerin 123.43
    diglyme 553.96
    acrylic acid 361.67
    isopropyl myristate 85.65
    n-butyric acid 323.98
    acetyl acetate 191.78
    di(2-ethylhexyl) phthalate 94.16
    ethyl propionate 137.88
    nitromethane 1013.37
    1,2-diethoxyethane 339.67
    benzonitrile 288.56
    trioctyl phosphate 64.2
    1-bromopropane 152.99
    gamma-valerolactone 615.35
    n-decanol 63.36
    triethyl phosphate 75.78
    4-methyl-2-pentanol 77.07
    propionitrile 205.55
    vinylene carbonate 368.95
    1,1,2-trichlorotrifluoroethane 399.75
    DMS 215.44
    cumene 54.63
    2-octanol 64.4
    2-hexanone 186.07
    octyl acetate 111.8
    limonene 67.35
    1,2-dimethoxyethane 325.47
    ethyl orthosilicate 73.49
    tributyl phosphate 90.08
    diacetone alcohol 190.06
    N,N-dimethylaniline 104.64
    acrylonitrile 352.19
    aniline 153.13
    1,3-propanediol 203.36
    bromobenzene 244.78
    dibromomethane 437.62
    1,1,2,2-tetrachloroethane 578.71
    2-methyl-cyclohexyl acetate 130.05
    tetrabutyl urea 106.83
    diisobutyl methanol 63.53
    2-phenylethanol 162.63
    styrene 85.93
    dioctyl adipate 126.36
    dimethyl sulfate 158.0
    ethyl butyrate 143.93
    methyl lactate 100.91
    butyl lactate 138.82
    diethyl carbonate 107.56
    propanediol butyl ether 204.45
    triethyl orthoformate 102.63
    p-tert-butyltoluene 48.05
    methyl 4-tert-butylbenzoate 171.37
    morpholine 416.25
    tert-butylamine 109.53
    n-dodecanol 47.45
    dimethoxymethane 206.56
    ethylene carbonate 280.67
    cyrene 173.32
    2-ethoxyethyl acetate 282.41
    2-ethylhexyl acetate 152.47
    1,2,4-trichlorobenzene 294.72
    4-methylpyridine 323.11
    dibutyl ether 112.21
    2,6-dimethyl-4-heptanol 63.53
    DEF 199.35
    dimethyl isosorbide 352.28
    tetrachloroethylene 467.08
    eugenol 184.75
    triacetin 233.86
    span 80 175.01
    1,4-butanediol 102.87
    1,1-dichloroethane 359.43
    2-methyl-1-pentanol 136.46
    methyl formate 314.52
    2-methyl-1-butanol 125.02
    n-decane 12.13
    butyronitrile 200.26
    3,7-dimethyl-1-octanol 100.72
    1-chlorooctane 64.15
    1-chlorotetradecane 24.95
    n-nonane 11.09
    undecane 9.19
    tert-butylcyclohexane 17.51
    cyclooctane 8.2
    cyclopentanol 167.02
    tetrahydropyran 278.61
    tert-amyl methyl ether 95.69
    2,5,8-trioxanonane 358.45
    1-hexene 66.82
    2-isopropoxyethanol 169.85
    2,2,2-trifluoroethanol 270.25
    methyl butyrate 193.06

    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