3-Methyl-2,4-nonanedione

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  • Identifiers

    CAS number
    113486-29-6

    Molecular formula
    C10H18O2

    SMILES
    CCCCCC(=O)C(C)C(=O)C

  • Odor profile

    Fruity 84.92%
    Herbal 55.74%
    Ketonic 40.85%
    Earthy 39.68%
    Caramellic 36.01%
    Floral 34.72%
    Green 33.97%
    Mushroom 32.06%
    Cheesy 31.09%
    Fresh 29.43%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.67 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 235.00 to 236.00 °C. @ 760.00 mm Hg

    Flash point est.
    89.66 ˚C

    Solubility expt.

    • Soluble in hexane, diethylether; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-methylnonane-2,4-dione
    • 113486-29-6
    • 3-Methyl-2,4-nonanedione
    • 2,4-Nonanedione, 3-methyl-
    • 3-methyl-2,4-nonandione
    • methyl nonane dione
    • UNII-854O7EVF99
    • 3-METHYLNONAN-2,4-DIONE
    • 854O7EVF99
    • FEMA NO. 4057
    • DTXSID10869569
    • 3-Methylnonane-2,4-dione (>80%)
    • 3-METHYL-2,4-NONANEDIONE [FHFI]
    • (+/-)-3-METHYL-2,4-NONANEDIONE
    • 3-METHYL-2,4-NONANEDIONE, (+/-)-
    • MFCD08741451
    • 3-Methyl-2,4-nonandion
    • 2,4-Nonanedione, 3-methyl
    • SCHEMBL440884
    • DTXCID40817533
    • CHEBI:180202
    • AKOS006291299
    • FM35599
    • BS-19241
    • CS-0206004
    • M3277
    • NS00120387
    • D95234
    • Q27269591
    • 601-256-1
    • 926-085-2

  • Applications

    3-Methyl-2,4-nonanedione (CAS 113486-29-6) is a straight-chain β-diketone with a characteristic buttery, nutty aroma that is widely employed as a premium flavor ingredient to add sensory depth to popcorn, roasted coffee, chocolate, fermented dairy products, craft beer and tobacco essences; in the laboratory its acidic β-diketone motif readily undergoes enolization and forms stable metal chelate β-diketonates with Cu, Fe or Al, which are valued precursors for homogeneous catalysts, optoelectronic materials and ultra-thin coatings fabricated by MOCVD; the compound also serves as a versatile building block in the synthesis of pyrazoles, flavones, modified curcuminoids and other investigational drug leads exhibiting antioxidant and antimicrobial activity, and it is frequently used as an internal standard in GC-MS for the quantitative determination of long-chain diketones in food and natural flavor matrices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3135.65
    methanol 3973.29
    isopropanol 3238.0
    water 2.33
    ethyl acetate 2229.38
    n-propanol 2544.18
    acetone 3473.25
    n-butanol 2300.01
    acetonitrile 2823.08
    DMF 2650.73
    toluene 854.0
    isobutanol 2138.18
    1,4-dioxane 3650.67
    methyl acetate 1734.45
    THF 3592.98
    2-butanone 2149.02
    n-pentanol 1503.49
    sec-butanol 2539.17
    n-hexane 435.98
    ethylene glycol 384.32
    NMP 2314.6
    cyclohexane 572.63
    DMSO 2059.99
    n-butyl acetate 1530.73
    n-octanol 559.22
    chloroform 5184.78
    n-propyl acetate 1089.32
    acetic acid 2403.69
    dichloromethane 3462.69
    cyclohexanone 3343.69
    propylene glycol 700.86
    isopropyl acetate 1319.27
    DMAc 1824.47
    2-ethoxyethanol 1282.38
    isopentanol 2149.64
    n-heptane 117.58
    ethyl formate 1243.19
    1,2-dichloroethane 2234.01
    n-hexanol 1604.51
    2-methoxyethanol 2248.98
    isobutyl acetate 695.09
    tetrachloromethane 895.16
    n-pentyl acetate 797.79
    transcutol 4040.47
    n-heptanol 507.41
    ethylbenzene 532.43
    MIBK 1035.61
    2-propoxyethanol 1677.47
    tert-butanol 3594.4
    MTBE 2622.51
    2-butoxyethanol 787.8
    propionic acid 1809.51
    o-xylene 597.23
    formic acid 657.15
    diethyl ether 2219.47
    m-xylene 615.58
    p-xylene 722.67
    chlorobenzene 1450.12
    dimethyl carbonate 335.21
    n-octane 53.39
    formamide 799.47
    cyclopentanone 2856.9
    2-pentanone 1777.45
    anisole 903.6
    cyclopentyl methyl ether 1824.32
    gamma-butyrolactone 2869.92
    1-methoxy-2-propanol 1654.99
    pyridine 2462.66
    3-pentanone 1107.87
    furfural 2007.62
    n-dodecane 38.75
    diethylene glycol 1083.79
    diisopropyl ether 574.63
    tert-amyl alcohol 2613.97
    acetylacetone 1571.8
    n-hexadecane 45.73
    acetophenone 771.79
    methyl propionate 1173.02
    isopentyl acetate 1299.76
    trichloroethylene 4182.85
    n-nonanol 447.05
    cyclohexanol 2467.62
    benzyl alcohol 821.9
    2-ethylhexanol 792.71
    isooctanol 415.38
    dipropyl ether 708.14
    1,2-dichlorobenzene 1128.91
    ethyl lactate 380.97
    propylene carbonate 1461.05
    n-methylformamide 1390.7
    2-pentanol 1633.94
    n-pentane 270.78
    1-propoxy-2-propanol 1189.14
    1-methoxy-2-propyl acetate 1037.38
    2-(2-methoxypropoxy) propanol 737.67
    mesitylene 392.1
    ε-caprolactone 2672.91
    p-cymene 267.84
    epichlorohydrin 2869.03
    1,1,1-trichloroethane 2885.32
    2-aminoethanol 1000.88
    morpholine-4-carbaldehyde 2065.71
    sulfolane 2506.0
    2,2,4-trimethylpentane 131.85
    2-methyltetrahydrofuran 3233.2
    n-hexyl acetate 1135.85
    isooctane 103.12
    2-(2-butoxyethoxy)ethanol 1063.38
    sec-butyl acetate 766.51
    tert-butyl acetate 1265.99
    decalin 222.39
    glycerin 789.55
    diglyme 1824.3
    acrylic acid 1255.49
    isopropyl myristate 338.36
    n-butyric acid 2640.34
    acetyl acetate 1111.93
    di(2-ethylhexyl) phthalate 326.3
    ethyl propionate 828.96
    nitromethane 2906.99
    1,2-diethoxyethane 1366.87
    benzonitrile 1319.53
    trioctyl phosphate 228.73
    1-bromopropane 1630.8
    gamma-valerolactone 3073.16
    n-decanol 302.94
    triethyl phosphate 294.66
    4-methyl-2-pentanol 753.02
    propionitrile 1899.35
    vinylene carbonate 1280.15
    1,1,2-trichlorotrifluoroethane 1748.53
    DMS 688.76
    cumene 339.05
    2-octanol 414.69
    2-hexanone 1287.89
    octyl acetate 426.91
    limonene 476.39
    1,2-dimethoxyethane 2306.6
    ethyl orthosilicate 309.61
    tributyl phosphate 318.71
    diacetone alcohol 1264.33
    N,N-dimethylaniline 559.74
    acrylonitrile 1873.55
    aniline 1258.87
    1,3-propanediol 1454.81
    bromobenzene 1463.35
    dibromomethane 2617.7
    1,1,2,2-tetrachloroethane 3917.76
    2-methyl-cyclohexyl acetate 594.52
    tetrabutyl urea 364.44
    diisobutyl methanol 397.83
    2-phenylethanol 808.27
    styrene 710.81
    dioctyl adipate 458.71
    dimethyl sulfate 540.65
    ethyl butyrate 772.37
    methyl lactate 508.53
    butyl lactate 573.16
    diethyl carbonate 464.61
    propanediol butyl ether 817.12
    triethyl orthoformate 492.59
    p-tert-butyltoluene 262.54
    methyl 4-tert-butylbenzoate 561.4
    morpholine 4205.97
    tert-butylamine 2297.1
    n-dodecanol 215.55
    dimethoxymethane 1108.05
    ethylene carbonate 1226.18
    cyrene 594.83
    2-ethoxyethyl acetate 918.82
    2-ethylhexyl acetate 915.91
    1,2,4-trichlorobenzene 1286.52
    4-methylpyridine 2538.31
    dibutyl ether 771.08
    2,6-dimethyl-4-heptanol 397.83
    DEF 1795.24
    dimethyl isosorbide 1069.15
    tetrachloroethylene 2486.79
    eugenol 576.72
    triacetin 770.3
    span 80 689.72
    1,4-butanediol 571.42
    1,1-dichloroethane 3144.93
    2-methyl-1-pentanol 1298.67
    methyl formate 942.59
    2-methyl-1-butanol 1923.83
    n-decane 76.72
    butyronitrile 2223.03
    3,7-dimethyl-1-octanol 576.85
    1-chlorooctane 383.18
    1-chlorotetradecane 123.3
    n-nonane 80.1
    undecane 51.29
    tert-butylcyclohexane 203.11
    cyclooctane 124.48
    cyclopentanol 2194.38
    tetrahydropyran 3994.28
    tert-amyl methyl ether 1470.36
    2,5,8-trioxanonane 1068.51
    1-hexene 1276.62
    2-isopropoxyethanol 969.01
    2,2,2-trifluoroethanol 643.89
    methyl butyrate 1327.98

    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