2,5-Dimethylhexane-3,4-dione

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  • Identifiers

    CAS number
    4388-87-8

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 90.2%
    Buttery 46.64%
    Sweet 45.56%
    Caramellic 44.92%
    Creamy 36.51%
    Cheesy 35.78%
    Fatty 32.19%
    Ethereal 31.73%
    Nutty 31.68%
    Berry 30.61%

     

    Flavor
    Fruity 75.49%
    Sweet 51.91%
    Creamy 45.03%
    Berry 35.82%
    Buttery 34.66%
    Caramel 32.99%
    Butter 32.86%
    Fatty 27.52%
    Cheese 27.01%
    Grape 25.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.14 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    169°C

    Flash point

    • 60.34 ˚C est.

  • Synonyms

    • 4388-87-8
    • 2,5-Dimethyl-3,4-hexanedione
    • 2,5-dimethylhexane-3,4-dione
    • 3,4-Hexanedione, 2,5-dimethyl-
    • Biisobutyryl
    • NSC-23257
    • bi-isobutyryl
    • NSC23257
    • 3, 2,5-dimethyl-
    • 3W4CUE5V8V
    • SCHEMBL109960
    • DTXSID50195975
    • BANWXFSXYBCSAT-UHFFFAOYSA-N
    • NSC 23257
    • AKOS006285176
    • DS-003706
    • EN300-173171
    • 864-994-5

  • Applications

    2,5-Dimethylhexane-3,4-dione (CAS 4388-87-8) is primarily used as a chemical building block and intermediate in organic synthesis. In fragrance chemistry, it may be employed as a fragrance intermediate or odorant precursor. It can serve as a precursor for specialty polymers and resin formulations, contributing to resin design in coatings and inks. In cosmetics and personal care, it may be evaluated as a fragrance ingredient or perfumery component within formulation constraints. In broader industrial manufacturing, it is used as an intermediate to access more complex molecules for coatings, adhesives, and specialty chemicals. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1133.38
    methanol 1293.79
    isopropanol 1372.45
    water 49.77
    ethyl acetate 2380.92
    n-propanol 1298.26
    acetone 3365.18
    n-butanol 1259.49
    acetonitrile 2952.51
    DMF 3279.95
    toluene 1334.12
    isobutanol 1280.31
    1,4-dioxane 3155.19
    methyl acetate 2742.77
    THF 3323.62
    2-butanone 2862.4
    n-pentanol 837.89
    sec-butanol 1548.54
    n-hexane 729.65
    ethylene glycol 433.94
    NMP 3939.19
    cyclohexane 1210.53
    DMSO 1790.76
    n-butyl acetate 2000.28
    n-octanol 1220.11
    chloroform 8698.12
    n-propyl acetate 1650.05
    acetic acid 2415.5
    dichloromethane 6561.17
    cyclohexanone 4674.58
    propylene glycol 549.34
    isopropyl acetate 1624.4
    DMAc 2675.55
    2-ethoxyethanol 1034.97
    isopentanol 1098.01
    n-heptane 434.9
    ethyl formate 1887.54
    1,2-dichloroethane 3836.96
    n-hexanol 1071.17
    2-methoxyethanol 1742.83
    isobutyl acetate 1030.05
    tetrachloromethane 2490.8
    n-pentyl acetate 1551.14
    transcutol 2119.22
    n-heptanol 820.08
    ethylbenzene 1071.65
    MIBK 1340.93
    2-propoxyethanol 1242.16
    tert-butanol 1703.58
    MTBE 1894.6
    2-butoxyethanol 1021.63
    propionic acid 2041.28
    o-xylene 1179.96
    formic acid 803.41
    diethyl ether 1825.42
    m-xylene 1088.05
    p-xylene 1664.22
    chlorobenzene 2662.16
    dimethyl carbonate 1043.66
    n-octane 330.89
    formamide 1176.69
    cyclopentanone 4856.79
    2-pentanone 2224.7
    anisole 1391.95
    cyclopentyl methyl ether 2215.71
    gamma-butyrolactone 5024.35
    1-methoxy-2-propanol 1457.87
    pyridine 2868.82
    3-pentanone 2126.71
    furfural 3888.19
    n-dodecane 212.8
    diethylene glycol 854.79
    diisopropyl ether 892.73
    tert-amyl alcohol 1658.39
    acetylacetone 2520.46
    n-hexadecane 254.95
    acetophenone 1601.71
    methyl propionate 1991.34
    isopentyl acetate 1670.18
    trichloroethylene 8505.8
    n-nonanol 958.8
    cyclohexanol 1993.97
    benzyl alcohol 1011.08
    2-ethylhexanol 878.28
    isooctanol 703.07
    dipropyl ether 1085.65
    1,2-dichlorobenzene 2710.97
    ethyl lactate 770.64
    propylene carbonate 3231.52
    n-methylformamide 2089.82
    2-pentanol 1188.86
    n-pentane 561.97
    1-propoxy-2-propanol 1112.14
    1-methoxy-2-propyl acetate 1332.97
    2-(2-methoxypropoxy) propanol 782.54
    mesitylene 913.17
    ε-caprolactone 3636.63
    p-cymene 730.23
    epichlorohydrin 3868.23
    1,1,1-trichloroethane 5947.22
    2-aminoethanol 633.93
    morpholine-4-carbaldehyde 3015.29
    sulfolane 4762.13
    2,2,4-trimethylpentane 352.65
    2-methyltetrahydrofuran 3300.54
    n-hexyl acetate 2413.76
    isooctane 254.26
    2-(2-butoxyethoxy)ethanol 1055.97
    sec-butyl acetate 1106.07
    tert-butyl acetate 1681.07
    decalin 558.57
    glycerin 715.31
    diglyme 2165.4
    acrylic acid 1882.28
    isopropyl myristate 805.69
    n-butyric acid 2440.95
    acetyl acetate 1811.61
    di(2-ethylhexyl) phthalate 565.11
    ethyl propionate 1463.69
    nitromethane 4308.47
    1,2-diethoxyethane 1306.4
    benzonitrile 2017.09
    trioctyl phosphate 551.13
    1-bromopropane 2302.98
    gamma-valerolactone 4594.36
    n-decanol 671.07
    triethyl phosphate 719.54
    4-methyl-2-pentanol 646.7
    propionitrile 2186.73
    vinylene carbonate 3032.17
    1,1,2-trichlorotrifluoroethane 3023.5
    DMS 1678.14
    cumene 829.41
    2-octanol 918.06
    2-hexanone 1602.63
    octyl acetate 1055.88
    limonene 1010.25
    1,2-dimethoxyethane 2025.58
    ethyl orthosilicate 667.8
    tributyl phosphate 682.8
    diacetone alcohol 1451.55
    N,N-dimethylaniline 1048.55
    acrylonitrile 2718.74
    aniline 1375.49
    1,3-propanediol 975.38
    bromobenzene 2963.7
    dibromomethane 4628.32
    1,1,2,2-tetrachloroethane 7040.47
    2-methyl-cyclohexyl acetate 1055.85
    tetrabutyl urea 837.35
    diisobutyl methanol 587.53
    2-phenylethanol 989.3
    styrene 1224.48
    dioctyl adipate 942.61
    dimethyl sulfate 1809.33
    ethyl butyrate 1378.44
    methyl lactate 1036.17
    butyl lactate 1047.43
    diethyl carbonate 1021.39
    propanediol butyl ether 1111.77
    triethyl orthoformate 935.97
    p-tert-butyltoluene 722.68
    methyl 4-tert-butylbenzoate 1287.12
    morpholine 2814.3
    tert-butylamine 1320.15
    n-dodecanol 503.5
    dimethoxymethane 1686.47
    ethylene carbonate 2523.05
    cyrene 902.0
    2-ethoxyethyl acetate 1413.22
    2-ethylhexyl acetate 1405.1
    1,2,4-trichlorobenzene 2955.4
    4-methylpyridine 2939.0
    dibutyl ether 1322.89
    2,6-dimethyl-4-heptanol 587.53
    DEF 2381.96
    dimethyl isosorbide 1565.12
    tetrachloroethylene 5125.76
    eugenol 1075.61
    triacetin 1545.97
    span 80 863.69
    1,4-butanediol 525.11
    1,1-dichloroethane 4990.89
    2-methyl-1-pentanol 833.77
    methyl formate 2050.17
    2-methyl-1-butanol 1244.45
    n-decane 403.04
    butyronitrile 2170.42
    3,7-dimethyl-1-octanol 952.72
    1-chlorooctane 1247.14
    1-chlorotetradecane 431.23
    n-nonane 457.67
    undecane 283.42
    tert-butylcyclohexane 489.94
    cyclooctane 513.77
    cyclopentanol 2218.52
    tetrahydropyran 2925.96
    tert-amyl methyl ether 1472.18
    2,5,8-trioxanonane 1229.77
    1-hexene 1305.27
    2-isopropoxyethanol 818.72
    2,2,2-trifluoroethanol 1253.7
    methyl butyrate 1989.69

    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