2-Methyl-1,3-cyclohexanedione

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  • Identifiers

    CAS number
    1193-55-1

    Molecular formula
    C7H10O2

    SMILES
    CC1C(=O)CCCC1=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 65.88%
    Burnt 54.79%
    Nutty 44.8%
    Roasted 40.18%
    Woody 37.15%
    Ketonic 35.89%
    Mint 33.51%
    Sweet 33.11%
    Tobacco 31.44%
    Coffee 31.23%

     

    Flavor
    Caramel 35.51%
    Sweet 32.67%
    Minty 31.99%
    Maple 28.42%
    Buttery 27.61%
    Fenugreek 23.62%
    Fatty 22.31%
    Cotton candy 22.16%
    Extremely sweet 22.1%
    Maple syrup 22.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.67 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    235°C

    Flash point

    • 75.52 ˚C est.

  • Synonyms

    • 2-Methylcyclohexane-1,3-dione
    • 1193-55-1
    • 2-Methyl-1,3-cyclohexanedione
    • DTXSID90152406
    • RefChem:476016
    • 2-MCHD
    • DTXCID0074897
    • 214-773-9
    • 1,3-Cyclohexanedione, 2-methyl-
    • MFCD00001587
    • 1-Methyl-2,6-cyclohexanedione
    • 1,3-dimethylcycloadipic ketone
    • 2-methyl-1,3-cyclohexandione
    • ghl.PD_Mitscher_leg0.98
    • 2-Methyl-cyclohexane-1,3-dione
    • EINECS 214-773-9
    • SCHEMBL677600
    • CHEMBL191688
    • orb3023802
    • 2-methyl cyclohexane-1,3-dione
    • BDBM22772
    • NSC54460
    • NSC 54460
    • NSC-54460
    • 2-METHYLCYCLOHEXAN-1,3-DIONE
    • AKOS005256698
    • 2-Methyl-1,3-cyclohexanedione, 97%
    • CS-W019564
    • EBC-152239
    • FM02252
    • HY-W018778
    • DS-14522
    • PD020604
    • SY036390
    • DB-021315
    • M1133
    • NS00015083
    • ST51037631
    • EN300-255642
    • F19547
    • F050104
    • Q63395476
    • Z1255360336
    • 70V
    • 1193-55-1

  • Applications

    2-Methyl-1,3-cyclohexanedione (CAS 1193-55-1) is commonly used as an organic-synthesis intermediate, serving as a precursor for pharmaceutical and agrochemical intermediates and enabling access to chiral or diversified compounds; it also functions as a ligand or chelating agent in metal-catalyzed processes for industrial manufacturing; it is considered a precursor for fragrance components in perfumery and flavor applications; and it acts as a building block for polymer/plastics and coatings/inks as a functional monomer or crosslinking partner. These uses are typical in industrial R&D and production, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 137.74
    methanol 254.93
    isopropanol 97.84
    water 10.61
    ethyl acetate 127.58
    n-propanol 98.82
    acetone 224.16
    n-butanol 85.6
    acetonitrile 287.37
    DMF 315.74
    toluene 66.45
    isobutanol 76.31
    1,4-dioxane 306.53
    methyl acetate 166.16
    THF 344.76
    2-butanone 160.48
    n-pentanol 79.8
    sec-butanol 79.77
    n-hexane 13.25
    ethylene glycol 49.48
    NMP 368.05
    cyclohexane 11.95
    DMSO 330.5
    n-butyl acetate 81.56
    n-octanol 41.17
    chloroform 701.92
    n-propyl acetate 89.23
    acetic acid 313.68
    dichloromethane 546.16
    cyclohexanone 231.13
    propylene glycol 40.61
    isopropyl acetate 78.18
    DMAc 249.44
    2-ethoxyethanol 145.71
    isopentanol 79.58
    n-heptane 7.08
    ethyl formate 112.98
    1,2-dichloroethane 248.97
    n-hexanol 64.15
    2-methoxyethanol 211.86
    isobutyl acetate 55.34
    tetrachloromethane 98.55
    n-pentyl acetate 73.77
    transcutol 547.89
    n-heptanol 38.52
    ethylbenzene 43.04
    MIBK 79.31
    2-propoxyethanol 126.65
    tert-butanol 124.46
    MTBE 82.38
    2-butoxyethanol 88.08
    propionic acid 170.88
    o-xylene 62.02
    formic acid 194.68
    diethyl ether 100.09
    m-xylene 55.55
    p-xylene 72.54
    chlorobenzene 162.06
    dimethyl carbonate 54.94
    n-octane 3.87
    formamide 279.51
    cyclopentanone 323.32
    2-pentanone 111.0
    anisole 107.62
    cyclopentyl methyl ether 114.31
    gamma-butyrolactone 449.74
    1-methoxy-2-propanol 138.36
    pyridine 260.37
    3-pentanone 98.07
    furfural 386.24
    n-dodecane 3.76
    diethylene glycol 126.13
    diisopropyl ether 30.72
    tert-amyl alcohol 96.31
    acetylacetone 166.43
    n-hexadecane 4.31
    acetophenone 122.74
    methyl propionate 106.8
    isopentyl acetate 74.85
    trichloroethylene 560.94
    n-nonanol 38.26
    cyclohexanol 85.08
    benzyl alcohol 94.81
    2-ethylhexanol 39.23
    isooctanol 33.79
    dipropyl ether 45.05
    1,2-dichlorobenzene 161.51
    ethyl lactate 48.71
    propylene carbonate 193.85
    n-methylformamide 234.48
    2-pentanol 56.92
    n-pentane 9.35
    1-propoxy-2-propanol 81.65
    1-methoxy-2-propyl acetate 98.4
    2-(2-methoxypropoxy) propanol 108.83
    mesitylene 37.63
    ε-caprolactone 211.8
    p-cymene 29.38
    epichlorohydrin 349.67
    1,1,1-trichloroethane 261.43
    2-aminoethanol 86.69
    morpholine-4-carbaldehyde 332.88
    sulfolane 430.05
    2,2,4-trimethylpentane 7.9
    2-methyltetrahydrofuran 192.52
    n-hexyl acetate 100.78
    isooctane 6.17
    2-(2-butoxyethoxy)ethanol 143.9
    sec-butyl acetate 58.94
    tert-butyl acetate 84.92
    decalin 11.92
    glycerin 78.29
    diglyme 272.54
    acrylic acid 181.12
    isopropyl myristate 40.64
    n-butyric acid 167.03
    acetyl acetate 118.41
    di(2-ethylhexyl) phthalate 46.63
    ethyl propionate 74.39
    nitromethane 518.26
    1,2-diethoxyethane 132.53
    benzonitrile 165.25
    trioctyl phosphate 30.54
    1-bromopropane 110.54
    gamma-valerolactone 365.64
    n-decanol 26.86
    triethyl phosphate 45.7
    4-methyl-2-pentanol 40.02
    propionitrile 150.67
    vinylene carbonate 185.49
    1,1,2-trichlorotrifluoroethane 247.27
    DMS 112.5
    cumene 35.73
    2-octanol 28.44
    2-hexanone 98.32
    octyl acetate 49.13
    limonene 36.68
    1,2-dimethoxyethane 211.89
    ethyl orthosilicate 43.67
    tributyl phosphate 45.02
    diacetone alcohol 106.11
    N,N-dimethylaniline 78.66
    acrylonitrile 232.81
    aniline 111.3
    1,3-propanediol 114.8
    bromobenzene 155.29
    dibromomethane 327.89
    1,1,2,2-tetrachloroethane 369.73
    2-methyl-cyclohexyl acetate 65.82
    tetrabutyl urea 54.17
    diisobutyl methanol 28.86
    2-phenylethanol 79.56
    styrene 58.46
    dioctyl adipate 62.62
    dimethyl sulfate 109.33
    ethyl butyrate 66.17
    methyl lactate 65.39
    butyl lactate 59.72
    diethyl carbonate 53.93
    propanediol butyl ether 85.96
    triethyl orthoformate 52.9
    p-tert-butyltoluene 27.63
    methyl 4-tert-butylbenzoate 95.76
    morpholine 268.56
    tert-butylamine 73.98
    n-dodecanol 20.0
    dimethoxymethane 140.49
    ethylene carbonate 145.68
    cyrene 110.69
    2-ethoxyethyl acetate 119.75
    2-ethylhexyl acetate 60.46
    1,2,4-trichlorobenzene 191.37
    4-methylpyridine 226.7
    dibutyl ether 51.26
    2,6-dimethyl-4-heptanol 28.86
    DEF 142.56
    dimethyl isosorbide 184.92
    tetrachloroethylene 282.24
    eugenol 94.53
    triacetin 127.0
    span 80 81.94
    1,4-butanediol 55.08
    1,1-dichloroethane 276.24
    2-methyl-1-pentanol 72.39
    methyl formate 153.29
    2-methyl-1-butanol 72.59
    n-decane 6.26
    butyronitrile 127.69
    3,7-dimethyl-1-octanol 44.18
    1-chlorooctane 28.16
    1-chlorotetradecane 11.98
    n-nonane 5.6
    undecane 4.66
    tert-butylcyclohexane 11.8
    cyclooctane 4.85
    cyclopentanol 111.03
    tetrahydropyran 157.57
    tert-amyl methyl ether 64.58
    2,5,8-trioxanonane 190.95
    1-hexene 41.65
    2-isopropoxyethanol 98.49
    2,2,2-trifluoroethanol 153.85
    methyl butyrate 102.09

    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