3,5,5-Trimethyl-1,2-cyclohexanedione

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  • Identifiers

    CAS number
    57696-89-6

    Molecular formula
    C9H14O2

    SMILES
    CC1CC(CC(=O)C1=O)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 78.98%
    Caramellic 64.03%
    Tobacco 50.73%
    Burnt 44.28%
    Woody 37.6%
    Hay 37.28%
    Mint 35.53%
    Tea 35.01%
    Camphoreous 34.04%
    Phenolic 33.75%

     

    Flavor
    Sweet 75.43%
    Tobacco 62.51%
    Woody 57.05%
    Caramel 44.82%
    Phenolic 42.15%
    Fruity 38.18%
    Minty 37.96%
    Herbal 36.42%
    Dry 35.6%
    Powdery 35.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.79 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    241°C

    Flash point

    • 86.17 ˚C est.

  • Synonyms

    • 57696-89-6
    • 3,5,5-Trimethyl-1,2-cyclohexanedione
    • 1,2-Cyclohexanedione, 3,5,5-trimethyl-
    • DTXSID10863466
    • RefChem:486452
    • DTXCID10220439
    • 640-099-3
    • 3,5,5-trimethylcyclohexane-1,2-dione
    • MFCD02684972
    • CHEMBL191800
    • SCHEMBL4599771
    • BDBM22773
    • CHEBI:180437
    • WEUZZYGESXCTCU-UHFFFAOYSA-N
    • SBB056269
    • AKOS006228295
    • AC-8779
    • CS-W016270
    • DS-4380
    • SY076283
    • DB-001246
    • ST50408998
    • D71203
    • 883T607
    • F069083
    • 57696-89-6

  • Applications

    3,5,5-Trimethyl-1,2-cyclohexanedione (CAS 57696-89-6) is viewed as an important building block in organic synthesis, commonly used to furnish pharmaceutical and agrochemical intermediate compounds; it also serves as a precursor for specialty polymers and resins used in plastics, coatings, and related sectors; it can function as a precursor building block for reactive systems in coatings and inks as a crosslinking/curing component; it can act as a ligand precursor for metal-catalyst systems in chemical manufacturing; and it may be evaluated as an analytical reagent or derivatization precursor for carbonyl-containing compounds in laboratory settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 328.29
    methanol 536.25
    isopropanol 232.05
    water 5.56
    ethyl acetate 328.92
    n-propanol 242.8
    acetone 341.88
    n-butanol 215.44
    acetonitrile 376.25
    DMF 335.35
    toluene 165.96
    isobutanol 170.84
    1,4-dioxane 559.12
    methyl acetate 301.38
    THF 762.79
    2-butanone 274.89
    n-pentanol 125.79
    sec-butanol 182.3
    n-hexane 37.96
    ethylene glycol 118.34
    NMP 421.71
    cyclohexane 57.31
    DMSO 235.24
    n-butyl acetate 287.58
    n-octanol 146.04
    chloroform 821.52
    n-propyl acetate 150.32
    acetic acid 481.18
    dichloromethane 563.02
    cyclohexanone 434.73
    propylene glycol 117.67
    isopropyl acetate 215.11
    DMAc 224.84
    2-ethoxyethanol 182.6
    isopentanol 176.29
    n-heptane 32.25
    ethyl formate 227.24
    1,2-dichloroethane 360.53
    n-hexanol 324.67
    2-methoxyethanol 378.17
    isobutyl acetate 109.95
    tetrachloromethane 141.09
    n-pentyl acetate 144.44
    transcutol 728.85
    n-heptanol 134.42
    ethylbenzene 101.85
    MIBK 186.74
    2-propoxyethanol 423.54
    tert-butanol 273.89
    MTBE 205.12
    2-butoxyethanol 198.73
    propionic acid 302.23
    o-xylene 122.08
    formic acid 239.46
    diethyl ether 246.94
    m-xylene 152.83
    p-xylene 125.93
    chlorobenzene 254.99
    dimethyl carbonate 117.6
    n-octane 14.98
    formamide 200.61
    cyclopentanone 493.48
    2-pentanone 255.51
    anisole 192.56
    cyclopentyl methyl ether 328.74
    gamma-butyrolactone 652.66
    1-methoxy-2-propanol 288.44
    pyridine 329.54
    3-pentanone 184.34
    furfural 478.46
    n-dodecane 12.55
    diethylene glycol 327.62
    diisopropyl ether 98.38
    tert-amyl alcohol 203.28
    acetylacetone 284.3
    n-hexadecane 14.27
    acetophenone 168.31
    methyl propionate 229.88
    isopentyl acetate 250.57
    trichloroethylene 742.12
    n-nonanol 122.52
    cyclohexanol 241.76
    benzyl alcohol 149.32
    2-ethylhexanol 159.66
    isooctanol 99.23
    dipropyl ether 147.57
    1,2-dichlorobenzene 240.33
    ethyl lactate 104.53
    propylene carbonate 369.84
    n-methylformamide 275.1
    2-pentanol 159.29
    n-pentane 36.68
    1-propoxy-2-propanol 278.01
    1-methoxy-2-propyl acetate 291.15
    2-(2-methoxypropoxy) propanol 191.05
    mesitylene 104.24
    ε-caprolactone 396.56
    p-cymene 86.41
    epichlorohydrin 576.42
    1,1,1-trichloroethane 423.54
    2-aminoethanol 185.73
    morpholine-4-carbaldehyde 418.07
    sulfolane 509.92
    2,2,4-trimethylpentane 24.64
    2-methyltetrahydrofuran 450.32
    n-hexyl acetate 249.76
    isooctane 23.8
    2-(2-butoxyethoxy)ethanol 266.31
    sec-butyl acetate 123.14
    tert-butyl acetate 247.39
    decalin 33.6
    glycerin 168.25
    diglyme 408.61
    acrylic acid 277.44
    isopropyl myristate 91.15
    n-butyric acid 356.17
    acetyl acetate 234.36
    di(2-ethylhexyl) phthalate 89.85
    ethyl propionate 151.17
    nitromethane 538.33
    1,2-diethoxyethane 217.4
    benzonitrile 240.36
    trioctyl phosphate 70.69
    1-bromopropane 222.59
    gamma-valerolactone 568.68
    n-decanol 88.8
    triethyl phosphate 85.32
    4-methyl-2-pentanol 114.77
    propionitrile 269.82
    vinylene carbonate 317.05
    1,1,2-trichlorotrifluoroethane 362.23
    DMS 198.92
    cumene 82.03
    2-octanol 94.43
    2-hexanone 157.57
    octyl acetate 115.48
    limonene 117.09
    1,2-dimethoxyethane 290.69
    ethyl orthosilicate 85.15
    tributyl phosphate 86.3
    diacetone alcohol 250.97
    N,N-dimethylaniline 125.38
    acrylonitrile 316.24
    aniline 194.19
    1,3-propanediol 229.13
    bromobenzene 244.08
    dibromomethane 395.03
    1,1,2,2-tetrachloroethane 545.07
    2-methyl-cyclohexyl acetate 146.99
    tetrabutyl urea 98.35
    diisobutyl methanol 98.13
    2-phenylethanol 218.89
    styrene 108.57
    dioctyl adipate 114.62
    dimethyl sulfate 172.28
    ethyl butyrate 168.87
    methyl lactate 143.63
    butyl lactate 137.2
    diethyl carbonate 118.65
    propanediol butyl ether 211.07
    triethyl orthoformate 118.29
    p-tert-butyltoluene 89.44
    methyl 4-tert-butylbenzoate 179.18
    morpholine 534.73
    tert-butylamine 180.32
    n-dodecanol 67.49
    dimethoxymethane 270.2
    ethylene carbonate 267.12
    cyrene 163.05
    2-ethoxyethyl acetate 193.77
    2-ethylhexyl acetate 185.66
    1,2,4-trichlorobenzene 273.09
    4-methylpyridine 327.06
    dibutyl ether 119.63
    2,6-dimethyl-4-heptanol 98.13
    DEF 222.82
    dimethyl isosorbide 310.06
    tetrachloroethylene 369.79
    eugenol 167.81
    triacetin 180.33
    span 80 165.27
    1,4-butanediol 89.2
    1,1-dichloroethane 420.75
    2-methyl-1-pentanol 116.09
    methyl formate 250.35
    2-methyl-1-butanol 156.93
    n-decane 21.43
    butyronitrile 280.59
    3,7-dimethyl-1-octanol 139.58
    1-chlorooctane 94.92
    1-chlorotetradecane 37.11
    n-nonane 21.49
    undecane 15.78
    tert-butylcyclohexane 32.49
    cyclooctane 23.98
    cyclopentanol 256.14
    tetrahydropyran 450.41
    tert-amyl methyl ether 160.66
    2,5,8-trioxanonane 262.04
    1-hexene 105.67
    2-isopropoxyethanol 141.4
    2,2,2-trifluoroethanol 210.52
    methyl butyrate 184.3

    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