2,5-Octanedione

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  • Identifiers

    CAS number
    3214-41-3

    Molecular formula
    C8H14O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 65.08%
    Caramellic 51.67%
    Sweet 46.01%
    Herbal 43.43%
    Buttery 43.25%
    Green 41.26%
    Earthy 40.78%
    Cheesy 39.38%
    Fatty 38.16%
    Ketonic 37.15%

     

    Flavor
    Sweet 79.45%
    Fruity 67.84%
    Caramel 41.21%
    Pineapple 41.17%
    Butter 40.84%
    Cheese 40.1%
    Buttery 36.14%
    Creamy 35.98%
    Fruit 34.3%
    Fatty 33.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.59 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 81.84 ˚C est.

  • Synonyms

    • 2,5-Octanedione
    • 3214-41-3
    • DTXSID101019346
    • RefChem:1060142
    • DTXCID901477322
    • octane-2,5-dione
    • 2 pound not5-Octanedione
    • SCHEMBL4084926
    • SCHEMBL9864154
    • MFCD00043716
    • SBB008161
    • AKOS006272909
    • BS-18935
    • CS-0368306
    • E77590
    • 3214-41-3

  • Applications

    2,5-Octanedione (CAS 3214-41-3) is primarily used as a chemical building block and intermediate in industrial synthesis, serving as a precursor for fragrance and flavor compounds and as a scaffold in some specialty polymers. It may be employed as an odorant or fragrance intermediate in perfumery and cosmetics, and can function as a processing aid or a crosslinking component in coatings, inks, and resin formulations. In polymer and plastics chemistry, it can act as a reactive building block for specialty resins or resin systems. It may also be encountered as a niche solvent or processing solvent in certain manufacturing steps, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2681.31
    methanol 4535.54
    isopropanol 2145.6
    water 29.35
    ethyl acetate 709.84
    n-propanol 1781.7
    acetone 1718.42
    n-butanol 1479.88
    acetonitrile 1554.41
    DMF 2496.69
    toluene 283.76
    isobutanol 1230.27
    1,4-dioxane 1374.6
    methyl acetate 939.21
    THF 1354.22
    2-butanone 1123.62
    n-pentanol 827.81
    sec-butanol 1451.87
    n-hexane 147.53
    ethylene glycol 733.0
    NMP 1381.08
    cyclohexane 93.06
    DMSO 1660.42
    n-butyl acetate 448.57
    n-octanol 313.1
    chloroform 2093.53
    n-propyl acetate 405.87
    acetic acid 1996.47
    dichloromethane 1421.86
    cyclohexanone 1188.98
    propylene glycol 925.28
    isopropyl acetate 439.6
    DMAc 1875.01
    2-ethoxyethanol 1148.29
    isopentanol 1089.41
    n-heptane 37.56
    ethyl formate 693.78
    1,2-dichloroethane 757.15
    n-hexanol 661.67
    2-methoxyethanol 2203.74
    isobutyl acetate 271.03
    tetrachloromethane 328.83
    n-pentyl acetate 306.71
    transcutol 2053.99
    n-heptanol 254.08
    ethylbenzene 209.81
    MIBK 413.31
    2-propoxyethanol 956.51
    tert-butanol 1887.13
    MTBE 915.08
    2-butoxyethanol 496.21
    propionic acid 1348.16
    o-xylene 211.11
    formic acid 1020.51
    diethyl ether 710.67
    m-xylene 197.94
    p-xylene 288.8
    chlorobenzene 441.18
    dimethyl carbonate 207.69
    n-octane 18.57
    formamide 995.83
    cyclopentanone 1203.12
    2-pentanone 726.98
    anisole 449.87
    cyclopentyl methyl ether 584.43
    gamma-butyrolactone 1276.65
    1-methoxy-2-propanol 1343.37
    pyridine 999.64
    3-pentanone 463.95
    furfural 1154.26
    n-dodecane 16.46
    diethylene glycol 895.96
    diisopropyl ether 153.09
    tert-amyl alcohol 1296.59
    acetylacetone 691.34
    n-hexadecane 18.47
    acetophenone 429.28
    methyl propionate 525.14
    isopentyl acetate 416.84
    trichloroethylene 1512.04
    n-nonanol 240.54
    cyclohexanol 869.79
    benzyl alcohol 519.88
    2-ethylhexanol 315.02
    isooctanol 196.38
    dipropyl ether 229.18
    1,2-dichlorobenzene 400.17
    ethyl lactate 267.46
    propylene carbonate 685.68
    n-methylformamide 1424.0
    2-pentanol 799.65
    n-pentane 91.11
    1-propoxy-2-propanol 599.53
    1-methoxy-2-propyl acetate 385.18
    2-(2-methoxypropoxy) propanol 432.7
    mesitylene 121.36
    ε-caprolactone 975.8
    p-cymene 107.73
    epichlorohydrin 1062.7
    1,1,1-trichloroethane 861.13
    2-aminoethanol 1334.4
    morpholine-4-carbaldehyde 1368.85
    sulfolane 1219.41
    2,2,4-trimethylpentane 49.34
    2-methyltetrahydrofuran 1104.56
    n-hexyl acetate 500.28
    isooctane 30.03
    2-(2-butoxyethoxy)ethanol 619.76
    sec-butyl acetate 292.49
    tert-butyl acetate 439.37
    decalin 63.23
    glycerin 1048.97
    diglyme 1002.47
    acrylic acid 1122.49
    isopropyl myristate 138.63
    n-butyric acid 1388.12
    acetyl acetate 423.87
    di(2-ethylhexyl) phthalate 171.76
    ethyl propionate 333.28
    nitromethane 2087.67
    1,2-diethoxyethane 504.82
    benzonitrile 663.04
    trioctyl phosphate 113.9
    1-bromopropane 597.46
    gamma-valerolactone 1482.46
    n-decanol 159.85
    triethyl phosphate 137.29
    4-methyl-2-pentanol 361.81
    propionitrile 983.77
    vinylene carbonate 664.71
    1,1,2-trichlorotrifluoroethane 1132.25
    DMS 341.92
    cumene 144.23
    2-octanol 188.07
    2-hexanone 526.27
    octyl acetate 191.15
    limonene 165.54
    1,2-dimethoxyethane 1387.83
    ethyl orthosilicate 141.59
    tributyl phosphate 158.79
    diacetone alcohol 639.81
    N,N-dimethylaniline 307.12
    acrylonitrile 1201.1
    aniline 594.36
    1,3-propanediol 1536.27
    bromobenzene 395.66
    dibromomethane 985.35
    1,1,2,2-tetrachloroethane 1382.16
    2-methyl-cyclohexyl acetate 233.78
    tetrabutyl urea 197.18
    diisobutyl methanol 158.88
    2-phenylethanol 385.07
    styrene 282.88
    dioctyl adipate 223.18
    dimethyl sulfate 368.59
    ethyl butyrate 266.8
    methyl lactate 409.67
    butyl lactate 308.42
    diethyl carbonate 181.03
    propanediol butyl ether 642.72
    triethyl orthoformate 189.36
    p-tert-butyltoluene 102.92
    methyl 4-tert-butylbenzoate 304.74
    morpholine 1733.65
    tert-butylamine 1012.53
    n-dodecanol 112.29
    dimethoxymethane 716.02
    ethylene carbonate 559.47
    cyrene 369.5
    2-ethoxyethyl acetate 393.27
    2-ethylhexyl acetate 301.75
    1,2,4-trichlorobenzene 498.44
    4-methylpyridine 1094.85
    dibutyl ether 278.13
    2,6-dimethyl-4-heptanol 158.88
    DEF 934.5
    dimethyl isosorbide 520.45
    tetrachloroethylene 965.86
    eugenol 335.73
    triacetin 441.7
    span 80 394.32
    1,4-butanediol 613.27
    1,1-dichloroethane 1104.63
    2-methyl-1-pentanol 697.87
    methyl formate 842.21
    2-methyl-1-butanol 1022.45
    n-decane 30.54
    butyronitrile 1000.44
    3,7-dimethyl-1-octanol 302.06
    1-chlorooctane 149.97
    1-chlorotetradecane 48.9
    n-nonane 30.74
    undecane 21.23
    tert-butylcyclohexane 65.67
    cyclooctane 25.33
    cyclopentanol 1030.56
    tetrahydropyran 1075.24
    tert-amyl methyl ether 587.89
    2,5,8-trioxanonane 614.85
    1-hexene 480.52
    2-isopropoxyethanol 680.73
    2,2,2-trifluoroethanol 625.58
    methyl butyrate 540.7

    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