2,2,5,5-Tetramethyl-3,4-hexanedione

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  • Identifiers

    CAS number
    4388-88-9

    Molecular formula
    C10H18O2

    SMILES
    CC(C)(C)C(=O)C(=O)C(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 49.69%
    Herbal 46.07%
    Camphoreous 36.63%
    Mint 35.88%
    Woody 26.9%
    Floral 24.43%
    Ethereal 23.25%
    Pungent 23.07%
    Dry 22.87%
    Ketonic 22.32%

     

    Flavor
    Fruity 47.88%
    Green 44.58%
    Sweet 43.38%
    Herbal 39.96%
    Woody 30.68%
    Berry 30.6%
    Pungent 26.17%
    Tropical 25.16%
    Citrus 24.72%
    Camphor 24.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.71 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    179°C

    Flash point

    • 76.78 ˚C est.

  • Synonyms

    • 2,2,5,5-tetramethylhexane-3,4-dione
    • 4388-88-9
    • 3,4-Hexanedione, 2,2,5,5-tetramethyl-
    • 2,2,5,5-Tetramethyl-3,4-hexanedione
    • DTXSID10195976
    • RefChem:1059028
    • DTXCID50118467
    • 2,2,5,5-tetramethyl-hexane-3,4-dione
    • Pivalil
    • NSC9018
    • SCHEMBL348208
    • 3, 2,2,5,5-tetramethyl-
    • NSC 9018
    • NSC-9018
    • 2,5,5-Tetramethyl-3,4-hexanedione
    • AKOS015996605
    • 4388-88-9

  • Applications

    2,2,5,5-Tetramethyl-3,4-hexanedione (CAS 4388-88-9) is a symmetric 1,3-diketone that finds use primarily as an organic synthesis intermediate and as a metal-chelating agent. In industrial manufacturing, it is commonly employed as a building block for the preparation of more complex ketone derivatives used in pharmaceuticals and agrochemicals. It can serve as a ligand or precursor in catalytic systems for polymerization and fine chemicals production, and as a processing aid or co-solvent in certain coatings, inks, and polymer formulations. It is also encountered as a precursor to specialty diketone derivatives used in resin and polymer chemistry, enabling controlled reactivity and crosslinking in formulated products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 728.67
    methanol 705.11
    isopropanol 1033.25
    water 28.1
    ethyl acetate 2146.57
    n-propanol 921.0
    acetone 2400.73
    n-butanol 864.42
    acetonitrile 1831.19
    DMF 2918.9
    toluene 2005.43
    isobutanol 958.09
    1,4-dioxane 2158.59
    methyl acetate 2482.38
    THF 3114.03
    2-butanone 2549.72
    n-pentanol 646.78
    sec-butanol 1246.02
    n-hexane 803.07
    ethylene glycol 348.87
    NMP 3830.45
    cyclohexane 1416.58
    DMSO 1298.57
    n-butyl acetate 1830.21
    n-octanol 1154.76
    chloroform 6919.27
    n-propyl acetate 1509.13
    acetic acid 1557.32
    dichloromethane 3883.85
    cyclohexanone 3925.36
    propylene glycol 590.31
    isopropyl acetate 1713.48
    DMAc 2967.91
    2-ethoxyethanol 767.77
    isopentanol 903.12
    n-heptane 625.72
    ethyl formate 1471.96
    1,2-dichloroethane 2466.04
    n-hexanol 1206.61
    2-methoxyethanol 1278.76
    isobutyl acetate 1145.35
    tetrachloromethane 1998.28
    n-pentyl acetate 1271.72
    transcutol 1543.25
    n-heptanol 863.95
    ethylbenzene 1520.82
    MIBK 1421.54
    2-propoxyethanol 1328.76
    tert-butanol 1555.11
    MTBE 1685.91
    2-butoxyethanol 991.66
    propionic acid 1732.17
    o-xylene 1663.67
    formic acid 536.99
    diethyl ether 1213.77
    m-xylene 1777.86
    p-xylene 2324.75
    chlorobenzene 2484.27
    dimethyl carbonate 1220.58
    n-octane 442.9
    formamide 754.26
    cyclopentanone 4240.62
    2-pentanone 1899.55
    anisole 1647.53
    cyclopentyl methyl ether 2292.37
    gamma-butyrolactone 4431.86
    1-methoxy-2-propanol 1394.77
    pyridine 2522.75
    3-pentanone 1914.21
    furfural 3504.17
    n-dodecane 317.11
    diethylene glycol 784.08
    diisopropyl ether 910.63
    tert-amyl alcohol 1604.61
    acetylacetone 2470.62
    n-hexadecane 359.45
    acetophenone 1899.19
    methyl propionate 1990.6
    isopentyl acetate 1758.41
    trichloroethylene 6415.83
    n-nonanol 969.92
    cyclohexanol 1887.68
    benzyl alcohol 1094.75
    2-ethylhexanol 1013.85
    isooctanol 764.83
    dipropyl ether 1124.99
    1,2-dichlorobenzene 2587.87
    ethyl lactate 945.34
    propylene carbonate 3251.79
    n-methylformamide 1566.74
    2-pentanol 1013.87
    n-pentane 609.51
    1-propoxy-2-propanol 1295.91
    1-methoxy-2-propyl acetate 1690.56
    2-(2-methoxypropoxy) propanol 1052.79
    mesitylene 1454.21
    ε-caprolactone 3160.27
    p-cymene 1154.41
    epichlorohydrin 3235.86
    1,1,1-trichloroethane 5256.01
    2-aminoethanol 532.69
    morpholine-4-carbaldehyde 2780.09
    sulfolane 4281.23
    2,2,4-trimethylpentane 449.48
    2-methyltetrahydrofuran 2775.63
    n-hexyl acetate 2145.35
    isooctane 376.07
    2-(2-butoxyethoxy)ethanol 1165.31
    sec-butyl acetate 1242.3
    tert-butyl acetate 2057.45
    decalin 771.3
    glycerin 744.94
    diglyme 1999.49
    acrylic acid 1646.86
    isopropyl myristate 1006.82
    n-butyric acid 1938.98
    acetyl acetate 1873.42
    di(2-ethylhexyl) phthalate 775.14
    ethyl propionate 1619.24
    nitromethane 3170.0
    1,2-diethoxyethane 959.47
    benzonitrile 1865.69
    trioctyl phosphate 678.93
    1-bromopropane 1852.73
    gamma-valerolactone 3896.77
    n-decanol 763.03
    triethyl phosphate 855.38
    4-methyl-2-pentanol 733.39
    propionitrile 1699.79
    vinylene carbonate 2795.99
    1,1,2-trichlorotrifluoroethane 2703.59
    DMS 1751.04
    cumene 1198.14
    2-octanol 925.58
    2-hexanone 1469.49
    octyl acetate 1260.64
    limonene 1433.31
    1,2-dimethoxyethane 1654.75
    ethyl orthosilicate 780.49
    tributyl phosphate 750.21
    diacetone alcohol 1680.39
    N,N-dimethylaniline 1463.56
    acrylonitrile 2036.5
    aniline 1560.18
    1,3-propanediol 704.25
    bromobenzene 2787.69
    dibromomethane 3052.96
    1,1,2,2-tetrachloroethane 5737.83
    2-methyl-cyclohexyl acetate 1426.5
    tetrabutyl urea 991.6
    diisobutyl methanol 771.31
    2-phenylethanol 1334.17
    styrene 1500.81
    dioctyl adipate 1141.86
    dimethyl sulfate 2012.79
    ethyl butyrate 1527.78
    methyl lactate 1222.52
    butyl lactate 1085.03
    diethyl carbonate 1167.51
    propanediol butyl ether 1130.8
    triethyl orthoformate 1061.02
    p-tert-butyltoluene 1244.13
    methyl 4-tert-butylbenzoate 1822.25
    morpholine 2061.83
    tert-butylamine 1252.85
    n-dodecanol 625.45
    dimethoxymethane 1602.16
    ethylene carbonate 2217.69
    cyrene 1301.3
    2-ethoxyethyl acetate 1144.87
    2-ethylhexyl acetate 1474.29
    1,2,4-trichlorobenzene 3059.07
    4-methylpyridine 2888.47
    dibutyl ether 1155.1
    2,6-dimethyl-4-heptanol 771.31
    DEF 2105.21
    dimethyl isosorbide 2086.28
    tetrachloroethylene 3608.63
    eugenol 1430.03
    triacetin 1691.06
    span 80 1223.45
    1,4-butanediol 408.46
    1,1-dichloroethane 3699.86
    2-methyl-1-pentanol 697.86
    methyl formate 1711.13
    2-methyl-1-butanol 973.63
    n-decane 515.26
    butyronitrile 1554.29
    3,7-dimethyl-1-octanol 1072.93
    1-chlorooctane 1274.69
    1-chlorotetradecane 587.91
    n-nonane 588.27
    undecane 391.6
    tert-butylcyclohexane 705.27
    cyclooctane 751.83
    cyclopentanol 1885.38
    tetrahydropyran 2366.75
    tert-amyl methyl ether 1541.23
    2,5,8-trioxanonane 1363.51
    1-hexene 1317.72
    2-isopropoxyethanol 700.35
    2,2,2-trifluoroethanol 1008.9
    methyl butyrate 2025.68

    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