2,3-Hexanedione

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  • Identifiers

    CAS number
    3848-24-6

    Molecular formula
    C6H10O2

    SMILES
    CCCC(=O)C(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Sweet 87.16%
    Buttery 79.26%
    Caramellic 78.63%
    Fatty 74.71%
    Creamy 73.27%
    Fruity 60.67%
    Cheesy 60.49%
    Oily 57.16%
    Dairy 49.22%
    Nutty 48.27%

    Scent© AI

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.1 (weak base)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -30.00 °C. @ 760.00 mm Hg

    Boiling point

    • 262 °F at 760 mmHg (NTP, 1992)
    • 128.00 °C. @ 760.00 mm Hg

    Flash point est.
    42.68 ˚C

    Flash point expt.

    • 83 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)
    • slightly
    • slightly soluble in water; soluble in propylene glycol, alcohol, and oils

  • Synonyms

    • 2,3-HEXANEDIONE
    • 3848-24-6
    • hexane-2,3-dione
    • Acetylbutyryl
    • Acetyl butyryl
    • Methyl propyl diketone
    • Butyryl acetyl
    • Hexanedione
    • FEMA No. 2558
    • 2,3-hexandione
    • UNII-559ANR3NVS
    • 2,3-Hexanodione
    • EINECS 223-350-8
    • 559ANR3NVS
    • NSC 31665
    • BRN 1699896
    • Methyl propyl glyoxal
    • DTXSID2047066
    • CHEBI:87583
    • AI3-35989
    • NSC-31665
    • HEXANEDIONE, 2,3-
    • DTXCID0027066
    • FEMA 2558
    • 2,3-HEXANEDIONE [FHFI]
    • Acetyl-n-butyryl
    • methylpropylglyoxal
    • MFCD00009398
    • ACETYLBUTYRL
    • SCHEMBL108066
    • CHEMBL3187497
    • 2,3-Hexanedione, >=95%, FG
    • NSC31665
    • Tox21_302349
    • LMFA12000247
    • 2,3-Hexanedione, analytical standard
    • AKOS015899028
    • 2,3-Hexanedione, natural, 96%, FG
    • 2,3-Hexanedione, technical grade, 90%
    • NCGC00256020-01
    • LS-13150
    • CAS-3848-24-6
    • DB-049294
    • CS-0258819
    • NS00012987
    • 2,3-Hexanedione; Acetylbutyryl; NSC 31665
    • G86840
    • EN300-7149590
    • Q11186388
    • 2,3-Hexanodione;Methyl propyl diketone;methylpropyldiketone

  • Applications

    2,3-Hexanedione (CAS 3848-24-6) is a buttery-caramel smelling diketone employed as a flavour agent in dairy products, roasted coffee, beer, confectionery and grilled-meat seasonings; it also contributes to fragrance accords in cosmetics, tobacco and formulated essential oils, serves as a versatile intermediate for the synthesis of pyrazines, thiazoles and other bioactive heterocycles, acts as a bidentate chelating ligand in homogeneous catalysis and metal extraction, functions as a reagent for amino/protein analysis in biochemical research, and is explored for gas-sensing materials, anticorrosive coatings and polymer additives, although its handling requires closed-system techniques due to neurotoxicity concerns similar to diacetyl.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 832.25
    methanol 1346.52
    isopropanol 763.65
    water 29.16
    ethyl acetate 527.45
    n-propanol 706.5
    acetone 1072.27
    n-butanol 581.57
    acetonitrile 1097.2
    DMF 1383.82
    toluene 211.28
    isobutanol 570.95
    1,4-dioxane 1018.33
    methyl acetate 701.79
    THF 948.51
    2-butanone 769.11
    n-pentanol 485.95
    sec-butanol 687.71
    n-hexane 116.6
    ethylene glycol 346.0
    NMP 1307.55
    cyclohexane 96.8
    DMSO 1191.5
    n-butyl acetate 447.3
    n-octanol 350.45
    chloroform 1557.67
    n-propyl acetate 413.15
    acetic acid 1143.88
    dichloromethane 1460.22
    cyclohexanone 931.96
    propylene glycol 354.62
    isopropyl acetate 339.17
    DMAc 1008.53
    2-ethoxyethanol 640.08
    isopentanol 513.18
    n-heptane 49.86
    ethyl formate 530.79
    1,2-dichloroethane 869.66
    n-hexanol 464.92
    2-methoxyethanol 927.08
    isobutyl acetate 261.05
    tetrachloromethane 309.42
    n-pentyl acetate 360.13
    transcutol 1422.9
    n-heptanol 267.52
    ethylbenzene 213.36
    MIBK 356.03
    2-propoxyethanol 643.45
    tert-butanol 867.2
    MTBE 560.37
    2-butoxyethanol 407.74
    propionic acid 755.19
    o-xylene 238.41
    formic acid 493.93
    diethyl ether 459.67
    m-xylene 205.6
    p-xylene 307.39
    chlorobenzene 489.45
    dimethyl carbonate 211.16
    n-octane 37.77
    formamide 536.07
    cyclopentanone 1113.02
    2-pentanone 546.36
    anisole 427.73
    cyclopentyl methyl ether 476.54
    gamma-butyrolactone 1255.47
    1-methoxy-2-propanol 669.32
    pyridine 675.08
    3-pentanone 445.95
    furfural 1118.05
    n-dodecane 37.83
    diethylene glycol 575.0
    diisopropyl ether 175.92
    tert-amyl alcohol 717.04
    acetylacetone 647.74
    n-hexadecane 41.85
    acetophenone 460.08
    methyl propionate 436.06
    isopentyl acetate 400.07
    trichloroethylene 1683.27
    n-nonanol 274.26
    cyclohexanol 521.07
    benzyl alcohol 388.28
    2-ethylhexanol 291.14
    isooctanol 224.45
    dipropyl ether 223.31
    1,2-dichlorobenzene 521.72
    ethyl lactate 252.6
    propylene carbonate 669.98
    n-methylformamide 801.32
    2-pentanol 446.64
    n-pentane 80.82
    1-propoxy-2-propanol 437.54
    1-methoxy-2-propyl acetate 343.2
    2-(2-methoxypropoxy) propanol 386.67
    mesitylene 162.86
    ε-caprolactone 784.89
    p-cymene 150.34
    epichlorohydrin 1071.37
    1,1,1-trichloroethane 854.44
    2-aminoethanol 518.97
    morpholine-4-carbaldehyde 1052.04
    sulfolane 1499.82
    2,2,4-trimethylpentane 69.55
    2-methyltetrahydrofuran 797.75
    n-hexyl acetate 568.15
    isooctane 47.96
    2-(2-butoxyethoxy)ethanol 503.87
    sec-butyl acetate 276.16
    tert-butyl acetate 387.16
    decalin 82.33
    glycerin 479.93
    diglyme 907.85
    acrylic acid 734.92
    isopropyl myristate 189.96
    n-butyric acid 745.11
    acetyl acetate 387.96
    di(2-ethylhexyl) phthalate 186.32
    ethyl propionate 360.95
    nitromethane 1635.12
    1,2-diethoxyethane 478.56
    benzonitrile 604.96
    trioctyl phosphate 151.78
    1-bromopropane 516.17
    gamma-valerolactone 1165.7
    n-decanol 196.93
    triethyl phosphate 171.79
    4-methyl-2-pentanol 255.04
    propionitrile 682.89
    vinylene carbonate 659.2
    1,1,2-trichlorotrifluoroethane 806.03
    DMS 391.95
    cumene 185.48
    2-octanol 239.13
    2-hexanone 474.04
    octyl acetate 262.49
    limonene 207.51
    1,2-dimethoxyethane 898.11
    ethyl orthosilicate 164.24
    tributyl phosphate 194.25
    diacetone alcohol 476.68
    N,N-dimethylaniline 335.66
    acrylonitrile 902.09
    aniline 345.71
    1,3-propanediol 614.36
    bromobenzene 484.4
    dibromomethane 909.22
    1,1,2,2-tetrachloroethane 1333.68
    2-methyl-cyclohexyl acetate 269.66
    tetrabutyl urea 236.75
    diisobutyl methanol 166.92
    2-phenylethanol 339.16
    styrene 261.94
    dioctyl adipate 262.27
    dimethyl sulfate 416.18
    ethyl butyrate 307.58
    methyl lactate 322.44
    butyl lactate 299.08
    diethyl carbonate 223.33
    propanediol butyl ether 461.48
    triethyl orthoformate 210.12
    p-tert-butyltoluene 143.21
    methyl 4-tert-butylbenzoate 361.62
    morpholine 990.29
    tert-butylamine 540.28
    n-dodecanol 148.88
    dimethoxymethane 525.37
    ethylene carbonate 526.88
    cyrene 350.56
    2-ethoxyethyl acetate 405.85
    2-ethylhexyl acetate 307.88
    1,2,4-trichlorobenzene 578.9
    4-methylpyridine 765.71
    dibutyl ether 296.17
    2,6-dimethyl-4-heptanol 166.92
    DEF 712.01
    dimethyl isosorbide 540.41
    tetrachloroethylene 942.8
    eugenol 398.0
    triacetin 423.71
    span 80 328.46
    1,4-butanediol 364.08
    1,1-dichloroethane 933.7
    2-methyl-1-pentanol 446.65
    methyl formate 655.5
    2-methyl-1-butanol 540.94
    n-decane 59.48
    butyronitrile 651.48
    3,7-dimethyl-1-octanol 288.76
    1-chlorooctane 231.61
    1-chlorotetradecane 90.55
    n-nonane 61.16
    undecane 45.82
    tert-butylcyclohexane 91.27
    cyclooctane 37.38
    cyclopentanol 667.46
    tetrahydropyran 713.67
    tert-amyl methyl ether 429.49
    2,5,8-trioxanonane 592.46
    1-hexene 325.07
    2-isopropoxyethanol 461.62
    2,2,2-trifluoroethanol 416.59
    methyl butyrate 531.28

    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

Botanical

Name CAS Botanical Proportion
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.55%