1,2-Cyclopentanedione, 3,4,4-trimethyl-

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  • Identifiers

    CAS number
    33079-56-0

    Molecular formula
    C8H12O2

    SMILES
    CC1C(=O)C(=O)CC1(C)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 70.9%
    Caramellic 65.82%
    Burnt 48.6%
    Tobacco 46.97%
    Woody 40.92%
    Camphoreous 40.19%
    Mint 40.08%
    Phenolic 35.2%
    Hay 30.81%
    Coffee 30.73%

     

    Flavor
    Sweet 68.06%
    Tobacco 56.29%
    Woody 50.02%
    Caramel 46.19%
    Minty 40.06%
    Herbal 37.3%
    Fruity 37.13%
    Phenolic 36.08%
    Maple 34.3%
    Sugar 31.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.01 (neutral)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    229°C

    Flash point

    • 81.33 ˚C est.

  • Synonyms

    • 3,4,4-Trimethylcyclopentane-1,2-dione
    • 33079-56-0
    • 1,2-Cyclopentanedione, 3,4,4-trimethyl-
    • EINECS 251-370-7
    • DTXSID8052015
    • RefChem:71768
    • DTXCID1030579
    • 251-370-7
    • YHJBEOWTWJHMFC-UHFFFAOYSA-N
    • 3,4,4-Trimethyl-1,2-cylcopentanedione
    • SCHEMBL12274490
    • AKOS006326208
    • 3,4,4-trimethyl cyclopentane-1,2-dione
    • NS00029416
    • 33079-56-0

  • Applications

    Chemical name: 1,2-Cyclopentanedione, 3,4,4-trimethyl-; CAS 33079-56-0. 1,2-Cyclopentanedione, 3,4,4-trimethyl- is primarily used as an organic synthesis intermediate, providing a versatile beta-diketone scaffold for accessing substituted cyclopentanedione derivatives. It is commonly evaluated as a fragrance material or fragrance intermediate in perfumery, where its enolizable carbonyls can contribute to odor profiles or act as a fixative in formulations. The compound may function as a metal chelating agent in analytical or formulation contexts due to the 1,2-diketone motif, enabling complexation with metal ions. In polymer and materials chemistry, it can serve as a precursor for specialty polymers or resin modifiers, enabling crosslinking or functionalization in coatings and inks. It may also be encountered as a synthetic building block in pharmaceutical or agrochemical synthesis, where its diketone core supports further functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 623.2
    methanol 719.2
    isopropanol 507.68
    water 119.88
    ethyl acetate 648.68
    n-propanol 438.48
    acetone 795.75
    n-butanol 325.08
    acetonitrile 770.39
    DMF 689.91
    toluene 161.41
    isobutanol 308.98
    1,4-dioxane 993.57
    methyl acetate 674.93
    THF 954.08
    2-butanone 550.83
    n-pentanol 196.86
    sec-butanol 405.43
    n-hexane 38.4
    ethylene glycol 299.06
    NMP 668.63
    cyclohexane 64.26
    DMSO 482.36
    n-butyl acetate 277.18
    n-octanol 174.92
    chloroform 1520.53
    n-propyl acetate 278.48
    acetic acid 1071.91
    dichloromethane 1094.03
    cyclohexanone 578.95
    propylene glycol 331.8
    isopropyl acetate 368.67
    DMAc 463.53
    2-ethoxyethanol 407.58
    isopentanol 261.72
    n-heptane 28.86
    ethyl formate 428.79
    1,2-dichloroethane 606.07
    n-hexanol 286.09
    2-methoxyethanol 799.97
    isobutyl acetate 165.4
    tetrachloromethane 297.07
    n-pentyl acetate 174.23
    transcutol 970.87
    n-heptanol 164.93
    ethylbenzene 143.92
    MIBK 260.48
    2-propoxyethanol 489.14
    tert-butanol 579.22
    MTBE 340.08
    2-butoxyethanol 286.82
    propionic acid 585.81
    o-xylene 157.16
    formic acid 717.99
    diethyl ether 374.53
    m-xylene 155.04
    p-xylene 256.85
    chlorobenzene 375.89
    dimethyl carbonate 260.37
    n-octane 17.38
    formamide 1039.77
    cyclopentanone 730.25
    2-pentanone 395.94
    anisole 341.64
    cyclopentyl methyl ether 367.49
    gamma-butyrolactone 999.43
    1-methoxy-2-propanol 620.22
    pyridine 540.64
    3-pentanone 322.33
    furfural 792.47
    n-dodecane 14.63
    diethylene glycol 512.78
    diisopropyl ether 137.75
    tert-amyl alcohol 418.15
    acetylacetone 580.68
    n-hexadecane 16.45
    acetophenone 309.84
    methyl propionate 464.81
    isopentyl acetate 266.87
    trichloroethylene 1337.67
    n-nonanol 151.15
    cyclohexanol 323.83
    benzyl alcohol 245.52
    2-ethylhexanol 160.49
    isooctanol 132.49
    dipropyl ether 161.09
    1,2-dichlorobenzene 366.39
    ethyl lactate 190.73
    propylene carbonate 613.05
    n-methylformamide 650.46
    2-pentanol 264.74
    n-pentane 40.66
    1-propoxy-2-propanol 330.14
    1-methoxy-2-propyl acetate 339.68
    2-(2-methoxypropoxy) propanol 282.1
    mesitylene 111.34
    ε-caprolactone 562.05
    p-cymene 95.83
    epichlorohydrin 919.31
    1,1,1-trichloroethane 869.21
    2-aminoethanol 477.74
    morpholine-4-carbaldehyde 742.57
    sulfolane 828.02
    2,2,4-trimethylpentane 28.98
    2-methyltetrahydrofuran 627.19
    n-hexyl acetate 295.39
    isooctane 25.44
    2-(2-butoxyethoxy)ethanol 368.73
    sec-butyl acetate 208.32
    tert-butyl acetate 358.46
    decalin 40.4
    glycerin 432.57
    diglyme 609.24
    acrylic acid 601.11
    isopropyl myristate 117.41
    n-butyric acid 590.92
    acetyl acetate 452.09
    di(2-ethylhexyl) phthalate 119.27
    ethyl propionate 289.28
    nitromethane 1598.03
    1,2-diethoxyethane 271.69
    benzonitrile 334.49
    trioctyl phosphate 87.3
    1-bromopropane 290.6
    gamma-valerolactone 879.57
    n-decanol 111.18
    triethyl phosphate 122.57
    4-methyl-2-pentanol 166.96
    propionitrile 442.91
    vinylene carbonate 551.23
    1,1,2-trichlorotrifluoroethane 766.13
    DMS 303.64
    cumene 116.7
    2-octanol 123.96
    2-hexanone 253.88
    octyl acetate 146.29
    limonene 121.09
    1,2-dimethoxyethane 525.8
    ethyl orthosilicate 115.04
    tributyl phosphate 105.66
    diacetone alcohol 428.61
    N,N-dimethylaniline 205.75
    acrylonitrile 573.72
    aniline 311.18
    1,3-propanediol 537.24
    bromobenzene 330.35
    dibromomethane 642.65
    1,1,2,2-tetrachloroethane 1040.9
    2-methyl-cyclohexyl acetate 198.32
    tetrabutyl urea 126.82
    diisobutyl methanol 107.41
    2-phenylethanol 299.71
    styrene 155.4
    dioctyl adipate 155.93
    dimethyl sulfate 383.84
    ethyl butyrate 225.62
    methyl lactate 295.22
    butyl lactate 167.92
    diethyl carbonate 180.41
    propanediol butyl ether 291.1
    triethyl orthoformate 157.53
    p-tert-butyltoluene 95.79
    methyl 4-tert-butylbenzoate 275.56
    morpholine 851.99
    tert-butylamine 322.53
    n-dodecanol 81.59
    dimethoxymethane 477.53
    ethylene carbonate 443.03
    cyrene 275.88
    2-ethoxyethyl acetate 243.98
    2-ethylhexyl acetate 193.4
    1,2,4-trichlorobenzene 437.44
    4-methylpyridine 447.88
    dibutyl ether 132.08
    2,6-dimethyl-4-heptanol 107.41
    DEF 364.77
    dimethyl isosorbide 456.16
    tetrachloroethylene 728.74
    eugenol 259.66
    triacetin 286.2
    span 80 242.12
    1,4-butanediol 195.89
    1,1-dichloroethane 824.86
    2-methyl-1-pentanol 172.42
    methyl formate 564.26
    2-methyl-1-butanol 240.04
    n-decane 24.89
    butyronitrile 349.04
    3,7-dimethyl-1-octanol 162.0
    1-chlorooctane 99.21
    1-chlorotetradecane 40.21
    n-nonane 24.04
    undecane 18.46
    tert-butylcyclohexane 37.75
    cyclooctane 23.07
    cyclopentanol 429.44
    tetrahydropyran 556.26
    tert-amyl methyl ether 239.39
    2,5,8-trioxanonane 406.45
    1-hexene 117.49
    2-isopropoxyethanol 277.68
    2,2,2-trifluoroethanol 661.45
    methyl butyrate 337.48

    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