2,3-Pentanedione

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    600-14-6

    Molecular formula
    C5H8O2

    SMILES
    CCC(=O)C(=O)C

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 700.0
    • Carbowax: 1044.14

  • Odor profile

    Sweet 82.91%
    Caramellic 81.48%
    Buttery 78.76%
    Fatty 70.95%
    Creamy 69.54%
    Oily 54.47%
    Nutty 52.05%
    Pungent 48.87%
    Cheesy 48.63%
    Milky 45.87%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 0.00002 [mmHg]. Odor threshold from Reference #1

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    6.98 (neutral)

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -52 °C
    • -61.6 °F

    Boiling point

    • 109.9 °C
    • 230-234 °F

    Flash point est.
    29.15 ˚C

    Flash point expt.

    • 19 °C (66 °F) - open cup
    • 66 °F

    Solubility expt.

    • In water, 6.67X10+4 at 15 °C
    • Miscible with ethanol, diethyl ether, and acetone
    • 66.7 mg/mL at 15 °C
    • insoluble in glycerol and water; miscible with alcohol, propylene glycol, fixed oils
    • 1 ml in 3 ml 50% alcohol (in ethanol)

  • Synonyms

    • 2,3-PENTANEDIONE
    • pentane-2,3-dione
    • 600-14-6
    • Acetylpropionyl
    • Acetyl propionyl
    • 2,3-Pentadione
    • Acetylpropionyl (VAN)
    • FEMA No. 2841
    • Acetyl propionyl (natural)
    • Pentan-2,3-dione
    • ethyl methyl diketone
    • CCRIS 2946
    • UNII-K4WBE45SCM
    • K4WBE45SCM
    • NSC 7613
    • EINECS 209-984-8
    • 2,3-pentane-dione
    • BRN 1699638
    • CHEBI:52774
    • NSC-7613
    • MFCD00009313
    • CH3C(O)C(O)C2H5
    • DTXSID6051435
    • HSDB 8326
    • 2,3-PENTANEDIONE [FCC]
    • 2,3-PENTANEDIONE [FHFI]
    • 4-01-00-03660 (Beilstein Handbook Reference)
    • Acetylpropionyl; NSC 7613
    • 2,3-pentandione
    • ?2,3-Pentanedione
    • acetyl propanal
    • 2,3Pentadione
    • 2,3,-pentanedione
    • 23-PENTANEDIONE
    • beta, gamma-dioxopentane
    • 2,3-Pentanedione, 97%
    • 2,3-Pentanedione (Standard)
    • SCHEMBL106990
    • CHEMBL192809
    • DTXCID5030036
    • BDBM22765
    • FEMA 2841
    • NSC7613
    • HY-W012998R
    • 2,3-Pentanedione, analytical standard
    • AKOS009156847
    • CS-W013714
    • HY-W012998
    • 2,3-Pentanedione, >=96%, FCC, FG
    • 2,3-Pentanedione, natural, >=96%, FG
    • DB-003231
    • NS00013104
    • P0051
    • EN300-39756
    • Q19903182
    • 209-984-8

  • Applications

    2,3-Pentanedione (CAS 600-14-6) is an α-diketone with a buttery, caramel smell widely used by the flavor and fragrance industry to impart butter, roasted and caramel notes to confectionery, coffee, microwave popcorn, beverages and dairy alternatives; it also serves as a natural aroma marker in beer and wine, a precursor for pyrazine, imidazole, pesticide and pharmaceutical synthesis, a bidentate ligand for transition-metal complexes, and a crosslinking or curing agent in polyester, epoxy, vulcanized rubber and optoelectronic materials; in laboratories it functions as a colorimetric reagent for amine-hydrazine-carbohydrate detection, a model compound for Maillard research, a reaction solvent and a VOC reference standard, while stringent respiratory protection is required because inhalation of 2,3-Pentanedione vapor has been linked to bronchiolitis obliterans (“popcorn lung”).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 685.76
    methanol 1247.13
    isopropanol 492.6
    water 86.93
    ethyl acetate 563.48
    n-propanol 517.65
    acetone 951.22
    n-butanol 469.56
    acetonitrile 1277.03
    DMF 1185.15
    toluene 212.82
    isobutanol 406.82
    1,4-dioxane 998.46
    methyl acetate 680.77
    THF 863.78
    2-butanone 673.72
    n-pentanol 416.04
    sec-butanol 448.38
    n-hexane 124.82
    ethylene glycol 265.17
    NMP 1169.22
    cyclohexane 110.09
    DMSO 1163.05
    n-butyl acetate 335.44
    n-octanol 214.22
    chloroform 1349.55
    n-propyl acetate 403.47
    acetic acid 1225.55
    dichloromethane 1597.98
    cyclohexanone 799.02
    propylene glycol 175.65
    isopropyl acetate 302.2
    DMAc 882.1
    2-ethoxyethanol 751.15
    isopentanol 416.96
    n-heptane 52.46
    ethyl formate 520.56
    1,2-dichloroethane 931.28
    n-hexanol 259.91
    2-methoxyethanol 935.6
    isobutyl acetate 201.96
    tetrachloromethane 366.27
    n-pentyl acetate 288.69
    transcutol 1558.17
    n-heptanol 153.65
    ethylbenzene 191.62
    MIBK 291.15
    2-propoxyethanol 470.19
    tert-butanol 602.42
    MTBE 484.75
    2-butoxyethanol 303.4
    propionic acid 621.83
    o-xylene 213.61
    formic acid 897.56
    diethyl ether 560.64
    m-xylene 171.02
    p-xylene 285.97
    chlorobenzene 447.34
    dimethyl carbonate 206.41
    n-octane 31.74
    formamide 1173.35
    cyclopentanone 919.4
    2-pentanone 499.08
    anisole 456.49
    cyclopentyl methyl ether 456.56
    gamma-butyrolactone 1177.21
    1-methoxy-2-propanol 522.06
    pyridine 694.27
    3-pentanone 453.18
    furfural 1243.38
    n-dodecane 22.91
    diethylene glycol 433.68
    diisopropyl ether 166.56
    tert-amyl alcohol 539.9
    acetylacetone 590.43
    n-hexadecane 25.92
    acetophenone 442.93
    methyl propionate 449.45
    isopentyl acetate 284.51
    trichloroethylene 1603.99
    n-nonanol 177.41
    cyclohexanol 415.7
    benzyl alcohol 395.66
    2-ethylhexanol 181.07
    isooctanol 132.66
    dipropyl ether 201.58
    1,2-dichlorobenzene 510.24
    ethyl lactate 176.95
    propylene carbonate 544.78
    n-methylformamide 911.65
    2-pentanol 320.65
    n-pentane 91.98
    1-propoxy-2-propanol 281.9
    1-methoxy-2-propyl acetate 291.03
    2-(2-methoxypropoxy) propanol 303.48
    mesitylene 134.43
    ε-caprolactone 726.62
    p-cymene 121.52
    epichlorohydrin 1110.83
    1,1,1-trichloroethane 786.95
    2-aminoethanol 402.44
    morpholine-4-carbaldehyde 1156.79
    sulfolane 1183.36
    2,2,4-trimethylpentane 67.22
    2-methyltetrahydrofuran 750.74
    n-hexyl acetate 406.71
    isooctane 38.87
    2-(2-butoxyethoxy)ethanol 430.64
    sec-butyl acetate 237.73
    tert-butyl acetate 342.52
    decalin 72.56
    glycerin 278.39
    diglyme 856.26
    acrylic acid 624.39
    isopropyl myristate 138.65
    n-butyric acid 630.76
    acetyl acetate 395.61
    di(2-ethylhexyl) phthalate 137.21
    ethyl propionate 332.7
    nitromethane 1959.43
    1,2-diethoxyethane 562.24
    benzonitrile 624.62
    trioctyl phosphate 101.78
    1-bromopropane 473.02
    gamma-valerolactone 1143.44
    n-decanol 121.39
    triethyl phosphate 147.34
    4-methyl-2-pentanol 184.3
    propionitrile 641.58
    vinylene carbonate 583.57
    1,1,2-trichlorotrifluoroethane 694.82
    DMS 360.28
    cumene 154.1
    2-octanol 137.28
    2-hexanone 427.72
    octyl acetate 174.06
    limonene 168.15
    1,2-dimethoxyethane 1041.38
    ethyl orthosilicate 142.97
    tributyl phosphate 148.88
    diacetone alcohol 373.95
    N,N-dimethylaniline 310.18
    acrylonitrile 911.89
    aniline 340.53
    1,3-propanediol 546.94
    bromobenzene 431.19
    dibromomethane 986.24
    1,1,2,2-tetrachloroethane 1049.9
    2-methyl-cyclohexyl acetate 215.88
    tetrabutyl urea 187.26
    diisobutyl methanol 115.52
    2-phenylethanol 269.01
    styrene 262.58
    dioctyl adipate 207.76
    dimethyl sulfate 370.44
    ethyl butyrate 263.99
    methyl lactate 210.38
    butyl lactate 199.46
    diethyl carbonate 199.74
    propanediol butyl ether 274.46
    triethyl orthoformate 189.21
    p-tert-butyltoluene 111.43
    methyl 4-tert-butylbenzoate 284.82
    morpholine 928.25
    tert-butylamine 413.98
    n-dodecanol 89.29
    dimethoxymethane 594.79
    ethylene carbonate 458.64
    cyrene 315.85
    2-ethoxyethyl acetate 412.17
    2-ethylhexyl acetate 240.19
    1,2,4-trichlorobenzene 538.04
    4-methylpyridine 753.52
    dibutyl ether 261.88
    2,6-dimethyl-4-heptanol 115.52
    DEF 690.42
    dimethyl isosorbide 502.39
    tetrachloroethylene 889.9
    eugenol 302.8
    triacetin 364.29
    span 80 234.11
    1,4-butanediol 316.44
    1,1-dichloroethane 815.49
    2-methyl-1-pentanol 395.4
    methyl formate 713.54
    2-methyl-1-butanol 420.11
    n-decane 41.52
    butyronitrile 614.34
    3,7-dimethyl-1-octanol 199.45
    1-chlorooctane 148.03
    1-chlorotetradecane 57.91
    n-nonane 42.8
    undecane 29.31
    tert-butylcyclohexane 73.18
    cyclooctane 39.71
    cyclopentanol 467.74
    tetrahydropyran 652.93
    tert-amyl methyl ether 413.45
    2,5,8-trioxanonane 561.58
    1-hexene 282.97
    2-isopropoxyethanol 444.38
    2,2,2-trifluoroethanol 534.51
    methyl butyrate 475.19

    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
Tamarind 1 dried fruit Tamarindus indica L., fam. Leguminosae 0.26%
Hedyotis diffusa (Malaysia) Hedyotis diffusa Willd. (syn. Oldenlandia diffusa Roxb.), fam. Rubiaceae 0.3%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.21%
Tamarind 3 fruit Tamarindus indica L., fam. Leguminosae 0.1%
Chicory root, roasted 1a 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.42%
Chicory root, roasted 1b 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.71%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.02%