4,5-Octanedione

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  • Identifiers

    CAS number
    5455-24-3

    Molecular formula
    C8H14O2

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

  • Odor profile

    Fragrance
    Fruity 87.1%
    Sweet 75.86%
    Caramellic 67.77%
    Buttery 65.78%
    Fatty 56.82%
    Creamy 55.46%
    Cheesy 52.41%
    Oily 42.17%
    Nutty 39.0%
    Dairy 35.28%

     

    Flavor
    Caramel 57.01%
    Sweet 56.51%
    Fruity 56.05%
    Butter 47.71%
    Creamy 47.6%
    Buttery 46.76%
    Cheese 43.4%
    Oily 38.03%
    Fatty 36.53%
    Nutty 31.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.6 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 66.27 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4,5-Octanedione
    • octane-4,5-dione
    • 5455-24-3
    • Bibutyryl
    • n-Octane-4,5-dione
    • 4,5-Octadione
    • UNII-9OCI30QIY0
    • 9OCI30QIY0
    • DIPROPYL DIKETONE
    • NSC-23256
    • CHEMBL1812854
    • FEMA NO. 4533
    • DTXSID50202971
    • NSC 23256
    • 4,5-OCTANE DIONE
    • Di-n-butyryl
    • NSC23256
    • SCHEMBL108642
    • DTXCID80125462
    • BDBM50350319
    • DB-082509
    • Q27272822
    • 611-166-4

  • Applications

    4,5-Octanedione (CAS 5455-24-3) is a key organic synthesis intermediate in the production of specialty chemicals, providing building blocks for complex organic molecules and serving as a precursor for process workflows. In the polymers and plastics sector, it often acts as a building block or precursor for monomers and functional derivatives. In pharmaceutical and high-end chemical synthesis contexts, it serves as an intermediate for sophisticated compounds. In the fragrance and flavor industry, it may be considered an odorant or a precursor for aroma compounds. In coatings, inks, and resin systems, it can be used as a reactive intermediate or a basis for formulation of coatings and printing inks. Its exact use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1292.33
    methanol 1619.1
    isopropanol 1385.25
    water 11.48
    ethyl acetate 1086.18
    n-propanol 1257.34
    acetone 2177.78
    n-butanol 1249.32
    acetonitrile 1986.94
    DMF 2782.57
    toluene 719.86
    isobutanol 1148.51
    1,4-dioxane 1824.6
    methyl acetate 1369.5
    THF 2098.77
    2-butanone 1604.14
    n-pentanol 848.77
    sec-butanol 1340.35
    n-hexane 426.54
    ethylene glycol 369.09
    NMP 2550.01
    cyclohexane 808.03
    DMSO 1465.05
    n-butyl acetate 1268.31
    n-octanol 756.22
    chloroform 5693.45
    n-propyl acetate 908.04
    acetic acid 1923.97
    dichloromethane 4209.76
    cyclohexanone 2898.34
    propylene glycol 464.26
    isopropyl acetate 702.06
    DMAc 1954.02
    2-ethoxyethanol 805.43
    isopentanol 991.92
    n-heptane 255.9
    ethyl formate 1300.48
    1,2-dichloroethane 2594.86
    n-hexanol 939.83
    2-methoxyethanol 1402.04
    isobutyl acetate 564.11
    tetrachloromethane 1157.52
    n-pentyl acetate 976.21
    transcutol 1498.68
    n-heptanol 599.73
    ethylbenzene 575.39
    MIBK 660.21
    2-propoxyethanol 986.43
    tert-butanol 1383.05
    MTBE 1027.37
    2-butoxyethanol 746.44
    propionic acid 1390.41
    o-xylene 538.6
    formic acid 585.88
    diethyl ether 955.32
    m-xylene 485.75
    p-xylene 841.7
    chlorobenzene 1725.07
    dimethyl carbonate 483.69
    n-octane 167.38
    formamide 846.14
    cyclopentanone 2783.5
    2-pentanone 1189.12
    anisole 849.56
    cyclopentyl methyl ether 1089.26
    gamma-butyrolactone 2937.36
    1-methoxy-2-propanol 1028.07
    pyridine 2472.44
    3-pentanone 1033.13
    furfural 2635.71
    n-dodecane 118.45
    diethylene glycol 701.55
    diisopropyl ether 337.14
    tert-amyl alcohol 1198.06
    acetylacetone 1121.6
    n-hexadecane 134.86
    acetophenone 943.7
    methyl propionate 965.85
    isopentyl acetate 1027.49
    trichloroethylene 5279.86
    n-nonanol 602.58
    cyclohexanol 1549.1
    benzyl alcohol 757.63
    2-ethylhexanol 674.85
    isooctanol 474.59
    dipropyl ether 596.92
    1,2-dichlorobenzene 1599.62
    ethyl lactate 455.48
    propylene carbonate 1776.7
    n-methylformamide 1579.68
    2-pentanol 888.59
    n-pentane 351.53
    1-propoxy-2-propanol 806.77
    1-methoxy-2-propyl acetate 679.88
    2-(2-methoxypropoxy) propanol 547.47
    mesitylene 380.12
    ε-caprolactone 2134.37
    p-cymene 381.03
    epichlorohydrin 2490.65
    1,1,1-trichloroethane 2900.14
    2-aminoethanol 642.38
    morpholine-4-carbaldehyde 1850.92
    sulfolane 2997.77
    2,2,4-trimethylpentane 164.89
    2-methyltetrahydrofuran 1789.92
    n-hexyl acetate 1314.89
    isooctane 114.68
    2-(2-butoxyethoxy)ethanol 700.61
    sec-butyl acetate 547.85
    tert-butyl acetate 689.89
    decalin 294.45
    glycerin 555.45
    diglyme 1362.75
    acrylic acid 1369.32
    isopropyl myristate 450.74
    n-butyric acid 1770.34
    acetyl acetate 758.54
    di(2-ethylhexyl) phthalate 368.87
    ethyl propionate 756.06
    nitromethane 2721.65
    1,2-diethoxyethane 761.66
    benzonitrile 1626.13
    trioctyl phosphate 335.08
    1-bromopropane 1577.54
    gamma-valerolactone 2652.19
    n-decanol 417.8
    triethyl phosphate 403.46
    4-methyl-2-pentanol 450.07
    propionitrile 1750.31
    vinylene carbonate 1820.0
    1,1,2-trichlorotrifluoroethane 1800.44
    DMS 790.59
    cumene 401.83
    2-octanol 573.39
    2-hexanone 980.25
    octyl acetate 582.88
    limonene 561.23
    1,2-dimethoxyethane 1532.48
    ethyl orthosilicate 372.21
    tributyl phosphate 411.67
    diacetone alcohol 747.83
    N,N-dimethylaniline 604.13
    acrylonitrile 2087.54
    aniline 938.93
    1,3-propanediol 944.16
    bromobenzene 1826.93
    dibromomethane 3003.68
    1,1,2,2-tetrachloroethane 4328.18
    2-methyl-cyclohexyl acetate 637.03
    tetrabutyl urea 550.45
    diisobutyl methanol 371.71
    2-phenylethanol 688.14
    styrene 743.82
    dioctyl adipate 596.0
    dimethyl sulfate 751.31
    ethyl butyrate 802.76
    methyl lactate 541.91
    butyl lactate 677.86
    diethyl carbonate 613.03
    propanediol butyl ether 720.28
    triethyl orthoformate 543.15
    p-tert-butyltoluene 358.85
    methyl 4-tert-butylbenzoate 728.65
    morpholine 2083.13
    tert-butylamine 1025.91
    n-dodecanol 315.59
    dimethoxymethane 1000.83
    ethylene carbonate 1553.7
    cyrene 548.36
    2-ethoxyethyl acetate 763.5
    2-ethylhexyl acetate 814.88
    1,2,4-trichlorobenzene 1652.22
    4-methylpyridine 2180.97
    dibutyl ether 782.93
    2,6-dimethyl-4-heptanol 371.71
    DEF 1501.9
    dimethyl isosorbide 870.09
    tetrachloroethylene 3089.35
    eugenol 683.72
    triacetin 778.66
    span 80 618.46
    1,4-butanediol 463.93
    1,1-dichloroethane 2960.33
    2-methyl-1-pentanol 750.0
    methyl formate 1353.03
    2-methyl-1-butanol 1015.78
    n-decane 213.36
    butyronitrile 1871.07
    3,7-dimethyl-1-octanol 581.58
    1-chlorooctane 663.33
    1-chlorotetradecane 248.29
    n-nonane 233.7
    undecane 152.44
    tert-butylcyclohexane 236.07
    cyclooctane 231.65
    cyclopentanol 1685.05
    tetrahydropyran 2069.42
    tert-amyl methyl ether 740.64
    2,5,8-trioxanonane 839.52
    1-hexene 943.33
    2-isopropoxyethanol 576.49
    2,2,2-trifluoroethanol 712.77
    methyl butyrate 1255.78

    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