2,2,6,6-Tetramethyl-3,5-heptanedione

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  • Identifiers

    CAS number
    1118-71-4

    Molecular formula
    C11H20O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 50.79%
    Herbal 48.59%
    Mint 35.75%
    Camphoreous 34.54%
    Woody 29.75%
    Floral 27.48%
    Dry 25.99%
    Ketonic 24.64%
    Cheesy 23.63%
    Fresh 22.72%

     

    Flavor
    Green 53.29%
    Herbal 40.36%
    Fruity 38.32%
    Woody 32.89%
    Camphor 28.36%
    Berry 28.22%
    Pungent 27.17%
    Sweet 26.81%
    Tropical 25.75%
    Citrus 24.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.4 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 89.08 ˚C est.

  • Synonyms

    • 1118-71-4
    • Dipivaloylmethane
    • 2,2,6,6-Tetramethyl-3,5-heptanedione
    • 3,5-Heptanedione, 2,2,6,6-tetramethyl-
    • DTXSID7049396
    • R8UI909HOY
    • NSC-174296
    • 2,2,6,6,-tetramethyl-3,5-heptanedione
    • DTXCID4029355
    • RefChem:134758
    • 214-268-3
    • 2,2,6,6-Tetramethylheptane-3,5-dione
    • MFCD00008848
    • 2,2,6,6-tetramethyl-heptane-3,5-dione
    • UNII-R8UI909HOY
    • 1,3-Di-tert-butyl-1,3-propanedione; Dipivaloylmethane; NSC 174296
    • dipivaloyl methane
    • EINECS 214-268-3
    • TMHD
    • NSC 174296
    • 2,2,6,6-tetramethyl 3,5-heptanedione
    • SCHEMBL93393
    • tetramethyl heptane 3,5-dione
    • orb2940105
    • SCHEMBL8875892
    • 3, 2,2,6,6-tetramethyl-
    • CHEMBL3186481
    • SCHEMBL26638148
    • (CH3)3CCOCH2COC(CH3)3
    • 2,2,6,6-Tetramethyl heptanedione
    • STR03983
    • Tox21_202720
    • NSC174296
    • 2,6,6-Tetramethyl-3,5-heptanedione
    • AKOS000120515
    • 2,2,6,6-tetramethyl-3,5-heptandion
    • CS-W008804
    • FT33250
    • 2,2,6,6-tetramethyl-3,5-heptandione
    • 2,2,6,6 tetramethyl 3,5 heptanedione
    • 2,2,6,6 tetramethyl-3,5-heptanedione
    • 2,2,6,6-tetramethyl-3.5-heptanedione
    • NCGC00260268-01
    • AC-26289
    • BP-21179
    • HY-34417
    • SY010005
    • 2,2,6,6-tetramethyl-3,5-heptane dione
    • 3,5-Heptanedione,2,2,6,6-tetramethyl-
    • CAS-1118-71-4
    • DB-027506
    • 2, 2, 6, 6-tetramethylheptane-3,5-dione
    • D1678
    • NS00023588
    • ST50825222
    • EN300-20967
    • 2,2,6,6-Tetramethyl-3,5-heptanedione, >=98%
    • F001030
    • Q27287980
    • 2,2,6,6-Tetramethyl-3,5-heptanedione, for GC derivatization, >=98.0%
    • 1118-71-4

  • Applications

    2,2,6,6-Tetramethyl-3,5-heptanedione (CAS 1118-71-4) is a bulky beta-diketone used primarily as a chelating ligand for metal coordination complexes and as a catalyst precursor in organometallic processes; it also serves as an organic synthesis intermediate for building more complex diketones and heterocycles; in polymer and coating applications it may function as a metal-chelating additive or stabilizer to mitigate metal-catalyzed degradation and improve processing; in electronics-related materials it may be explored as a ligand in metal complexes for luminescent or conductive formulations; and it may be evaluated for specialty cleaning formulations as a chelating agent, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 161.74
    methanol 157.7
    isopropanol 158.76
    water 6.5
    ethyl acetate 131.78
    n-propanol 139.61
    acetone 164.43
    n-butanol 131.18
    acetonitrile 155.47
    DMF 309.32
    toluene 144.43
    isobutanol 119.23
    1,4-dioxane 256.46
    methyl acetate 187.26
    THF 322.47
    2-butanone 197.64
    n-pentanol 104.74
    sec-butanol 155.04
    n-hexane 37.94
    ethylene glycol 48.45
    NMP 324.79
    cyclohexane 52.49
    DMSO 152.62
    n-butyl acetate 159.46
    n-octanol 123.67
    chloroform 610.63
    n-propyl acetate 109.93
    acetic acid 137.19
    dichloromethane 346.37
    cyclohexanone 239.94
    propylene glycol 89.72
    isopropyl acetate 98.47
    DMAc 337.0
    2-ethoxyethanol 125.61
    isopentanol 121.28
    n-heptane 39.39
    ethyl formate 138.08
    1,2-dichloroethane 168.78
    n-hexanol 161.52
    2-methoxyethanol 207.28
    isobutyl acetate 92.42
    tetrachloromethane 134.0
    n-pentyl acetate 110.01
    transcutol 228.24
    n-heptanol 113.79
    ethylbenzene 147.64
    MIBK 102.61
    2-propoxyethanol 192.87
    tert-butanol 206.98
    MTBE 145.63
    2-butoxyethanol 157.51
    propionic acid 131.02
    o-xylene 126.07
    formic acid 76.33
    diethyl ether 99.05
    m-xylene 113.84
    p-xylene 215.89
    chlorobenzene 173.55
    dimethyl carbonate 85.51
    n-octane 24.2
    formamide 119.06
    cyclopentanone 265.55
    2-pentanone 127.43
    anisole 194.08
    cyclopentyl methyl ether 135.86
    gamma-butyrolactone 284.37
    1-methoxy-2-propanol 180.48
    pyridine 271.86
    3-pentanone 111.66
    furfural 334.33
    n-dodecane 20.67
    diethylene glycol 133.22
    diisopropyl ether 47.92
    tert-amyl alcohol 190.58
    acetylacetone 153.28
    n-hexadecane 22.66
    acetophenone 200.13
    methyl propionate 132.73
    isopentyl acetate 165.55
    trichloroethylene 366.3
    n-nonanol 115.35
    cyclohexanol 134.7
    benzyl alcohol 162.77
    2-ethylhexanol 129.65
    isooctanol 92.21
    dipropyl ether 104.32
    1,2-dichlorobenzene 171.58
    ethyl lactate 97.05
    propylene carbonate 235.85
    n-methylformamide 163.45
    2-pentanol 99.4
    n-pentane 31.33
    1-propoxy-2-propanol 175.66
    1-methoxy-2-propyl acetate 163.04
    2-(2-methoxypropoxy) propanol 166.45
    mesitylene 78.03
    ε-caprolactone 225.79
    p-cymene 113.88
    epichlorohydrin 250.51
    1,1,1-trichloroethane 280.03
    2-aminoethanol 94.89
    morpholine-4-carbaldehyde 322.13
    sulfolane 260.34
    2,2,4-trimethylpentane 25.65
    2-methyltetrahydrofuran 237.35
    n-hexyl acetate 162.37
    isooctane 18.49
    2-(2-butoxyethoxy)ethanol 174.81
    sec-butyl acetate 95.54
    tert-butyl acetate 117.63
    decalin 45.79
    glycerin 103.86
    diglyme 264.19
    acrylic acid 122.03
    isopropyl myristate 88.64
    n-butyric acid 153.4
    acetyl acetate 115.21
    di(2-ethylhexyl) phthalate 95.31
    ethyl propionate 109.19
    nitromethane 220.66
    1,2-diethoxyethane 118.45
    benzonitrile 207.56
    trioctyl phosphate 69.63
    1-bromopropane 141.72
    gamma-valerolactone 347.43
    n-decanol 91.58
    triethyl phosphate 103.76
    4-methyl-2-pentanol 77.04
    propionitrile 158.35
    vinylene carbonate 224.8
    1,1,2-trichlorotrifluoroethane 271.9
    DMS 133.03
    cumene 113.17
    2-octanol 92.22
    2-hexanone 130.29
    octyl acetate 111.34
    limonene 119.45
    1,2-dimethoxyethane 248.63
    ethyl orthosilicate 97.17
    tributyl phosphate 78.64
    diacetone alcohol 156.78
    N,N-dimethylaniline 182.66
    acrylonitrile 179.06
    aniline 143.33
    1,3-propanediol 127.51
    bromobenzene 187.82
    dibromomethane 255.72
    1,1,2,2-tetrachloroethane 376.67
    2-methyl-cyclohexyl acetate 159.96
    tetrabutyl urea 108.0
    diisobutyl methanol 79.51
    2-phenylethanol 178.15
    styrene 142.17
    dioctyl adipate 119.09
    dimethyl sulfate 119.94
    ethyl butyrate 142.43
    methyl lactate 107.53
    butyl lactate 121.86
    diethyl carbonate 122.49
    propanediol butyl ether 162.93
    triethyl orthoformate 115.35
    p-tert-butyltoluene 113.76
    methyl 4-tert-butylbenzoate 177.82
    morpholine 280.06
    tert-butylamine 149.49
    n-dodecanol 73.6
    dimethoxymethane 164.68
    ethylene carbonate 169.06
    cyrene 200.4
    2-ethoxyethyl acetate 116.5
    2-ethylhexyl acetate 145.75
    1,2,4-trichlorobenzene 213.78
    4-methylpyridine 291.44
    dibutyl ether 100.35
    2,6-dimethyl-4-heptanol 79.51
    DEF 154.8
    dimethyl isosorbide 281.37
    tetrachloroethylene 209.45
    eugenol 177.74
    triacetin 152.33
    span 80 164.07
    1,4-butanediol 61.04
    1,1-dichloroethane 252.45
    2-methyl-1-pentanol 109.54
    methyl formate 133.41
    2-methyl-1-butanol 114.53
    n-decane 32.1
    butyronitrile 154.9
    3,7-dimethyl-1-octanol 123.26
    1-chlorooctane 88.48
    1-chlorotetradecane 42.91
    n-nonane 29.95
    undecane 24.89
    tert-butylcyclohexane 46.61
    cyclooctane 24.96
    cyclopentanol 156.97
    tetrahydropyran 209.1
    tert-amyl methyl ether 125.54
    2,5,8-trioxanonane 205.41
    1-hexene 88.34
    2-isopropoxyethanol 102.89
    2,2,2-trifluoroethanol 86.26
    methyl butyrate 145.73

    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