5-Methyl-2,3-hexanedione

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  • Identifiers

    CAS number
    13706-86-0

    Molecular formula
    C7H12O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 85.62%
    Sweet 83.16%
    Buttery 67.53%
    Caramellic 64.17%
    Creamy 60.67%
    Fatty 52.51%
    Cheesy 51.97%
    Oily 48.17%
    Dairy 40.09%
    Ketonic 39.56%

     

    Flavor
    Fruity 83.02%
    Sweet 78.47%
    Creamy 61.04%
    Butter 54.27%
    Caramel 50.88%
    Buttery 44.06%
    Cheese 38.0%
    Berry 35.7%
    Fatty 35.53%
    Oily 35.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    8.29 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    153°C

    Flash point

    • 52.68 ˚C est.

    Solubility expt.

    • slightly soluble in water; miscible with alcohol, propylene glycol, and glycerol

  • Synonyms

    • 5-Methylhexane-2,3-dione
    • 5-Methyl-2,3-hexanedione
    • 13706-86-0
    • Acetyl isovaleryl
    • 2,3-HEXANEDIONE, 5-METHYL-
    • Acetylisopentanoyl
    • Acetyl isopentanoyl
    • Acetylisovaleryl
    • 2-Methylhexa-4,5-dione
    • FEMA No. 3190
    • EINECS 237-241-8
    • UNII-ZI95KZ32L4
    • Isobutylmethylglyoxal
    • BRN 1745751
    • ZI95KZ32L4
    • DTXSID7049215
    • DTXCID3029071
    • FEMA 3190
    • 4-01-00-03701 (Beilstein Handbook Reference)
    • METHYL-2,3-HEXANEDIONE, 5-
    • 5-METHYL-2,3-HEXANEDIONE [FHFI]
    • MFCD00059352
    • Isobutyl methyl diketone
    • 2-Methyl-4,5-hexanedione
    • 5-methyl-hexane-2,3-dione
    • SCHEMBL93309
    • CHEMBL3186524
    • CHEBI:173493
    • PQCLJXVUAWLNSV-UHFFFAOYSA-N
    • Tox21_202802
    • AKOS022180886
    • NCGC00260348-01
    • BS-42681
    • DA-37135
    • FM167654
    • CAS-13706-86-0
    • M0752
    • NS00021631
    • D84272
    • Q27295570
    • 5-Methyl-2,3-hexanedione 100 microg/mL in Acetonitrile
    • 5-Methyl-2,3-hexanedione; 2-Methylhexa-4,5-dione; 5-methyl-2,3-hexanedione

  • Applications

    5-Methyl-2,3-hexanedione (CAS 13706-86-0) is a versatile beta-diketone used primarily as an organic synthesis building block and as a fragrance-related intermediate. In industry, it may serve as a precursor to other diketone derivatives and to metal chelate complexes that can function as catalysts or stabilizers in chemical processes. It is encountered in fragrance and flavor applications as an odorant and sensory contributor, and may be used in cosmetics/personal care for fragrance delivery. It can also act as a starting material for specialty polymers and coatings, where it participates in synthesis routes to functional resins, and may be found in related coatings or inks formulations as an intermediary compound. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 233.28
    methanol 355.0
    isopropanol 308.93
    water 12.02
    ethyl acetate 177.57
    n-propanol 263.68
    acetone 331.79
    n-butanol 239.96
    acetonitrile 203.4
    DMF 471.21
    toluene 90.79
    isobutanol 245.87
    1,4-dioxane 352.92
    methyl acetate 240.99
    THF 465.5
    2-butanone 288.06
    n-pentanol 166.37
    sec-butanol 320.78
    n-hexane 55.97
    ethylene glycol 151.41
    NMP 493.42
    cyclohexane 51.75
    DMSO 293.61
    n-butyl acetate 193.43
    n-octanol 187.15
    chloroform 650.28
    n-propyl acetate 120.71
    acetic acid 329.39
    dichloromethane 417.58
    cyclohexanone 392.39
    propylene glycol 221.7
    isopropyl acetate 137.66
    DMAc 410.06
    2-ethoxyethanol 186.63
    isopentanol 224.58
    n-heptane 34.79
    ethyl formate 162.68
    1,2-dichloroethane 264.09
    n-hexanol 299.36
    2-methoxyethanol 334.75
    isobutyl acetate 102.32
    tetrachloromethane 122.56
    n-pentyl acetate 137.94
    transcutol 451.68
    n-heptanol 156.19
    ethylbenzene 99.78
    MIBK 167.93
    2-propoxyethanol 327.04
    tert-butanol 415.52
    MTBE 255.92
    2-butoxyethanol 205.59
    propionic acid 273.7
    o-xylene 112.06
    formic acid 121.39
    diethyl ether 147.33
    m-xylene 105.5
    p-xylene 139.26
    chlorobenzene 180.04
    dimethyl carbonate 83.39
    n-octane 22.66
    formamide 101.3
    cyclopentanone 487.91
    2-pentanone 208.85
    anisole 178.02
    cyclopentyl methyl ether 232.69
    gamma-butyrolactone 483.15
    1-methoxy-2-propanol 320.68
    pyridine 228.7
    3-pentanone 167.45
    furfural 431.51
    n-dodecane 21.65
    diethylene glycol 276.13
    diisopropyl ether 77.74
    tert-amyl alcohol 366.62
    acetylacetone 253.45
    n-hexadecane 23.67
    acetophenone 191.81
    methyl propionate 169.19
    isopentyl acetate 206.3
    trichloroethylene 596.85
    n-nonanol 156.36
    cyclohexanol 264.68
    benzyl alcohol 163.93
    2-ethylhexanol 180.71
    isooctanol 130.96
    dipropyl ether 109.81
    1,2-dichlorobenzene 209.75
    ethyl lactate 124.76
    propylene carbonate 324.82
    n-methylformamide 197.34
    2-pentanol 211.83
    n-pentane 42.85
    1-propoxy-2-propanol 256.27
    1-methoxy-2-propyl acetate 193.77
    2-(2-methoxypropoxy) propanol 221.67
    mesitylene 85.35
    ε-caprolactone 338.46
    p-cymene 89.68
    epichlorohydrin 399.18
    1,1,1-trichloroethane 361.77
    2-aminoethanol 216.14
    morpholine-4-carbaldehyde 407.92
    sulfolane 595.54
    2,2,4-trimethylpentane 38.73
    2-methyltetrahydrofuran 353.04
    n-hexyl acetate 246.92
    isooctane 28.67
    2-(2-butoxyethoxy)ethanol 252.15
    sec-butyl acetate 103.97
    tert-butyl acetate 190.81
    decalin 45.82
    glycerin 266.88
    diglyme 375.87
    acrylic acid 257.69
    isopropyl myristate 107.72
    n-butyric acid 299.93
    acetyl acetate 137.93
    di(2-ethylhexyl) phthalate 112.7
    ethyl propionate 116.97
    nitromethane 347.4
    1,2-diethoxyethane 148.88
    benzonitrile 221.01
    trioctyl phosphate 93.2
    1-bromopropane 180.49
    gamma-valerolactone 503.3
    n-decanol 121.27
    triethyl phosphate 94.73
    4-methyl-2-pentanol 143.46
    propionitrile 202.37
    vinylene carbonate 277.08
    1,1,2-trichlorotrifluoroethane 390.24
    DMS 174.18
    cumene 93.84
    2-octanol 129.74
    2-hexanone 161.34
    octyl acetate 140.45
    limonene 129.25
    1,2-dimethoxyethane 292.52
    ethyl orthosilicate 91.3
    tributyl phosphate 100.12
    diacetone alcohol 270.22
    N,N-dimethylaniline 151.35
    acrylonitrile 245.25
    aniline 142.32
    1,3-propanediol 243.09
    bromobenzene 171.63
    dibromomethane 301.68
    1,1,2,2-tetrachloroethane 568.97
    2-methyl-cyclohexyl acetate 156.67
    tetrabutyl urea 129.36
    diisobutyl methanol 112.89
    2-phenylethanol 202.5
    styrene 103.84
    dioctyl adipate 145.04
    dimethyl sulfate 172.45
    ethyl butyrate 134.99
    methyl lactate 175.51
    butyl lactate 143.05
    diethyl carbonate 103.79
    propanediol butyl ether 258.1
    triethyl orthoformate 104.86
    p-tert-butyltoluene 91.15
    methyl 4-tert-butylbenzoate 218.25
    morpholine 337.08
    tert-butylamine 269.4
    n-dodecanol 96.61
    dimethoxymethane 194.57
    ethylene carbonate 209.05
    cyrene 214.41
    2-ethoxyethyl acetate 152.77
    2-ethylhexyl acetate 151.79
    1,2,4-trichlorobenzene 260.56
    4-methylpyridine 264.45
    dibutyl ether 117.65
    2,6-dimethyl-4-heptanol 112.89
    DEF 227.73
    dimethyl isosorbide 319.36
    tetrachloroethylene 344.83
    eugenol 219.6
    triacetin 204.03
    span 80 212.78
    1,4-butanediol 129.99
    1,1-dichloroethane 353.78
    2-methyl-1-pentanol 174.62
    methyl formate 189.08
    2-methyl-1-butanol 228.76
    n-decane 33.16
    butyronitrile 204.25
    3,7-dimethyl-1-octanol 175.63
    1-chlorooctane 121.06
    1-chlorotetradecane 54.06
    n-nonane 33.99
    undecane 25.92
    tert-butylcyclohexane 52.07
    cyclooctane 24.38
    cyclopentanol 312.31
    tetrahydropyran 282.22
    tert-amyl methyl ether 203.77
    2,5,8-trioxanonane 291.16
    1-hexene 127.33
    2-isopropoxyethanol 167.04
    2,2,2-trifluoroethanol 144.56
    methyl butyrate 165.8

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Acetyl isovaleryl should not be used as a fragrance ingredient.