2,3-Heptanedione

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  • Identifiers

    CAS number
    96-04-8

    Molecular formula
    C7H12O2

    SMILES
    CCCCC(=O)C(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 82.14%
    Fatty 74.92%
    Buttery 74.01%
    Caramellic 70.2%
    Creamy 68.33%
    Cheesy 65.29%
    Fruity 55.98%
    Oily 55.14%
    Dairy 48.32%
    Nutty 43.62%

     

    Flavor
    Caramel 54.65%
    Butter 52.34%
    Sweet 49.14%
    Oily 47.83%
    Cheese 44.57%
    Buttery 44.31%
    Creamy 44.27%
    Fatty 35.78%
    Pungent 32.66%
    Fruity 31.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.85 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 64.00 °C. @ 18.00 mm Hg

    Flash point

    • 62.51 ˚C est.

    Solubility expt.

    • slightly
    • slightly soluble in water; soluble in alcohol

  • Synonyms

    • 2,3-HEPTANEDIONE
    • 96-04-8
    • Heptane-2,3-dione
    • Acetyl valeryl
    • Valerylacetyl
    • Acetyl pentanoyl
    • Acetylvaleryl
    • FEMA No. 2543
    • DK55DDE86P
    • EINECS 202-472-5
    • MFCD00036550
    • NSC 31668
    • NSC-31668
    • DTXSID4059128
    • 2,3-HEPTANDIONE [FCC]
    • CHEBI:88623
    • 2,3-HEPTANEDIONE [FHFI]
    • UNII-DK55DDE86P
    • 2,3-Dioxoheptane
    • 2,3-HEPTANDIONE
    • SCHEMBL109416
    • CHEMBL364588
    • DTXCID5048978
    • BDBM22769
    • FEMA 2543
    • NSC31668
    • 2,3-Heptanedione, >=97%, FG
    • LMFA12000013
    • AKOS015841115
    • LS-13310
    • DB-260322
    • CS-0329990
    • H0422
    • NS00022908
    • D90861
    • Q26841270
    • InChI=1/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H
    • Acetylvaleryl; Heptan-2,3-dione; NSC 31668; Valerylacetyl; 2,3-Heptanedione
    • 202-472-5

  • Applications

    2,3-Heptanedione (CAS 96-04-8) is a buttery-smelling diketone employed mainly as a flavoring agent in the food industry—recreating butter, caramel and condensed-milk notes in confectionery, baked goods, roasted coffee and popcorn—while also serving as an intermediate in pharmaceutical, nutraceutical and agrochemical syntheses, an analytical standard for calibrating GC/MS in volatile-compound research, a Maillard-reaction simulator in sensory laboratories, a precursor for metal-chelating ligands and functional polymers, and a model compound for studying the respiratory toxicity of diketones in food-processing and flavor-manufacturing workers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 562.12
    methanol 751.88
    isopropanol 540.42
    water 5.36
    ethyl acetate 261.16
    n-propanol 438.64
    acetone 510.16
    n-butanol 402.32
    acetonitrile 503.45
    DMF 776.47
    toluene 131.48
    isobutanol 347.1
    1,4-dioxane 604.41
    methyl acetate 343.75
    THF 513.15
    2-butanone 388.93
    n-pentanol 303.78
    sec-butanol 449.63
    n-hexane 43.45
    ethylene glycol 162.41
    NMP 693.32
    cyclohexane 85.22
    DMSO 634.75
    n-butyl acetate 366.91
    n-octanol 229.56
    chloroform 1115.45
    n-propyl acetate 206.94
    acetic acid 612.06
    dichloromethane 1018.55
    cyclohexanone 624.61
    propylene glycol 193.23
    isopropyl acetate 157.98
    DMAc 562.9
    2-ethoxyethanol 334.69
    isopentanol 349.84
    n-heptane 36.7
    ethyl formate 341.37
    1,2-dichloroethane 501.36
    n-hexanol 336.47
    2-methoxyethanol 528.98
    isobutyl acetate 136.49
    tetrachloromethane 201.16
    n-pentyl acetate 227.45
    transcutol 932.38
    n-heptanol 192.4
    ethylbenzene 129.37
    MIBK 171.33
    2-propoxyethanol 395.56
    tert-butanol 576.19
    MTBE 284.27
    2-butoxyethanol 281.12
    propionic acid 430.62
    o-xylene 144.02
    formic acid 237.47
    diethyl ether 208.48
    m-xylene 118.35
    p-xylene 194.1
    chlorobenzene 308.03
    dimethyl carbonate 90.05
    n-octane 22.75
    formamide 316.66
    cyclopentanone 599.63
    2-pentanone 257.26
    anisole 249.81
    cyclopentyl methyl ether 218.49
    gamma-butyrolactone 709.99
    1-methoxy-2-propanol 350.77
    pyridine 496.0
    3-pentanone 188.89
    furfural 721.55
    n-dodecane 22.61
    diethylene glycol 324.67
    diisopropyl ether 71.42
    tert-amyl alcohol 459.27
    acetylacetone 292.22
    n-hexadecane 25.06
    acetophenone 265.04
    methyl propionate 199.3
    isopentyl acetate 331.78
    trichloroethylene 1031.23
    n-nonanol 182.29
    cyclohexanol 385.22
    benzyl alcohol 245.22
    2-ethylhexanol 235.68
    isooctanol 162.2
    dipropyl ether 146.05
    1,2-dichlorobenzene 315.64
    ethyl lactate 129.39
    propylene carbonate 436.84
    n-methylformamide 424.32
    2-pentanol 258.13
    n-pentane 40.98
    1-propoxy-2-propanol 306.6
    1-methoxy-2-propyl acetate 235.45
    2-(2-methoxypropoxy) propanol 279.73
    mesitylene 90.92
    ε-caprolactone 541.62
    p-cymene 117.79
    epichlorohydrin 617.37
    1,1,1-trichloroethane 541.5
    2-aminoethanol 284.83
    morpholine-4-carbaldehyde 602.61
    sulfolane 779.75
    2,2,4-trimethylpentane 34.1
    2-methyltetrahydrofuran 441.69
    n-hexyl acetate 347.97
    isooctane 23.44
    2-(2-butoxyethoxy)ethanol 343.83
    sec-butyl acetate 136.96
    tert-butyl acetate 190.46
    decalin 48.83
    glycerin 246.83
    diglyme 592.51
    acrylic acid 380.33
    isopropyl myristate 124.2
    n-butyric acid 505.32
    acetyl acetate 190.56
    di(2-ethylhexyl) phthalate 136.81
    ethyl propionate 164.29
    nitromethane 777.11
    1,2-diethoxyethane 287.74
    benzonitrile 429.66
    trioctyl phosphate 105.47
    1-bromopropane 294.43
    gamma-valerolactone 730.88
    n-decanol 131.87
    triethyl phosphate 124.63
    4-methyl-2-pentanol 154.72
    propionitrile 371.32
    vinylene carbonate 449.2
    1,1,2-trichlorotrifluoroethane 481.24
    DMS 206.82
    cumene 106.3
    2-octanol 156.08
    2-hexanone 244.4
    octyl acetate 164.15
    limonene 179.71
    1,2-dimethoxyethane 530.97
    ethyl orthosilicate 113.44
    tributyl phosphate 126.63
    diacetone alcohol 266.21
    N,N-dimethylaniline 180.22
    acrylonitrile 496.11
    aniline 229.88
    1,3-propanediol 387.17
    bromobenzene 313.04
    dibromomethane 652.08
    1,1,2,2-tetrachloroethane 807.8
    2-methyl-cyclohexyl acetate 200.14
    tetrabutyl urea 167.06
    diisobutyl methanol 136.89
    2-phenylethanol 257.32
    styrene 160.64
    dioctyl adipate 187.83
    dimethyl sulfate 172.85
    ethyl butyrate 232.88
    methyl lactate 147.8
    butyl lactate 195.8
    diethyl carbonate 176.42
    propanediol butyl ether 298.06
    triethyl orthoformate 154.72
    p-tert-butyltoluene 109.12
    methyl 4-tert-butylbenzoate 247.97
    morpholine 630.44
    tert-butylamine 384.89
    n-dodecanol 100.51
    dimethoxymethane 234.61
    ethylene carbonate 342.92
    cyrene 224.0
    2-ethoxyethyl acetate 247.86
    2-ethylhexyl acetate 248.89
    1,2,4-trichlorobenzene 360.51
    4-methylpyridine 490.34
    dibutyl ether 186.7
    2,6-dimethyl-4-heptanol 136.89
    DEF 346.72
    dimethyl isosorbide 376.85
    tetrachloroethylene 536.82
    eugenol 248.97
    triacetin 269.56
    span 80 272.02
    1,4-butanediol 196.45
    1,1-dichloroethane 572.03
    2-methyl-1-pentanol 296.23
    methyl formate 323.76
    2-methyl-1-butanol 334.32
    n-decane 34.65
    butyronitrile 418.95
    3,7-dimethyl-1-octanol 210.41
    1-chlorooctane 133.48
    1-chlorotetradecane 57.6
    n-nonane 34.99
    undecane 27.1
    tert-butylcyclohexane 48.51
    cyclooctane 22.76
    cyclopentanol 421.52
    tetrahydropyran 465.05
    tert-amyl methyl ether 210.89
    2,5,8-trioxanonane 435.19
    1-hexene 164.15
    2-isopropoxyethanol 235.65
    2,2,2-trifluoroethanol 199.08
    methyl butyrate 284.74

    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