3,6-Octanedione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2955-65-9

    Molecular formula
    C8H14O2

    SMILES
    CCC(=O)CCC(=O)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 57.39%
    Caramellic 46.59%
    Buttery 40.88%
    Nutty 38.3%
    Green 34.85%
    Cheesy 32.36%
    Fatty 31.92%
    Burnt 29.86%
    Sweet 29.42%
    Earthy 28.25%

     

    Flavor
    Sweet 53.87%
    Fruity 40.09%
    Butter 38.76%
    Caramel 35.45%
    Pungent 35.03%
    Cheese 34.0%
    Ethereal 33.65%
    Buttery 33.42%
    Oily 31.42%
    Nutty 30.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    8.72 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 78.11 ˚C est.

  • Synonyms

    • 3,6-Octanedione
    • 2955-65-9
    • 56742H0Z37
    • DTXSID7073309
    • UNII-56742H0Z37
    • RefChem:91801
    • DTXCID8038017
    • CVZGUJMLZZTPKH-UHFFFAOYSA-N
    • octane-3,6-dione
    • 3,6-octandione
    • MFCD03093028
    • 3,6-octaendione
    • Octan-3,6-dion
    • SCHEMBL619312
    • SCHEMBL6931472
    • SCHEMBL8061372
    • WZG0168
    • BBL104114
    • STL557929
    • AKOS006279724
    • MS-20797
    • SY262835
    • DB-015722
    • CS-0152646
    • Y14693
    • F694937
    • Q27896657
    • 2955-65-9

  • Applications

    3,6-Octanedione (CAS 2955-65-9) is primarily used as a chemical intermediate in fragrance and flavor chemistry, functioning as a precursor to aroma compounds and as a building block for specialty fragrance ingredients. It may also be used in cosmetics and personal care as a fragrance ingredient or intermediate, subject to formulation limits. In polymer and materials science, it can serve as a reactive starting material for the production of specialized resins and coatings, and in coatings and inks as an intermediate for functional materials. In general industrial manufacturing, it is handled as an intermediate for organic syntheses across various process streams. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1005.65
    methanol 1571.59
    isopropanol 849.84
    water 9.04
    ethyl acetate 812.33
    n-propanol 668.14
    acetone 1366.54
    n-butanol 569.4
    acetonitrile 1831.83
    DMF 1583.66
    toluene 400.47
    isobutanol 493.33
    1,4-dioxane 1194.74
    methyl acetate 1096.08
    THF 1308.98
    2-butanone 986.85
    n-pentanol 373.4
    sec-butanol 607.65
    n-hexane 92.75
    ethylene glycol 147.14
    NMP 1495.86
    cyclohexane 126.89
    DMSO 1098.57
    n-butyl acetate 429.58
    n-octanol 193.13
    chloroform 3017.85
    n-propyl acetate 497.82
    acetic acid 1061.58
    dichloromethane 2608.34
    cyclohexanone 1222.62
    propylene glycol 177.6
    isopropyl acetate 452.28
    DMAc 1413.52
    2-ethoxyethanol 552.04
    isopentanol 468.59
    n-heptane 48.98
    ethyl formate 717.31
    1,2-dichloroethane 1117.27
    n-hexanol 297.07
    2-methoxyethanol 950.01
    isobutyl acetate 262.57
    tetrachloromethane 499.22
    n-pentyl acetate 358.96
    transcutol 1107.57
    n-heptanol 178.19
    ethylbenzene 256.22
    MIBK 317.74
    2-propoxyethanol 445.62
    tert-butanol 885.69
    MTBE 621.83
    2-butoxyethanol 338.52
    propionic acid 747.23
    o-xylene 264.04
    formic acid 455.12
    diethyl ether 589.42
    m-xylene 211.43
    p-xylene 427.49
    chlorobenzene 625.84
    dimethyl carbonate 210.99
    n-octane 28.41
    formamide 830.49
    cyclopentanone 1375.08
    2-pentanone 619.29
    anisole 471.09
    cyclopentyl methyl ether 528.67
    gamma-butyrolactone 1685.19
    1-methoxy-2-propanol 581.53
    pyridine 1419.04
    3-pentanone 465.03
    furfural 1409.75
    n-dodecane 20.58
    diethylene glycol 288.12
    diisopropyl ether 144.05
    tert-amyl alcohol 619.77
    acetylacetone 732.56
    n-hexadecane 23.39
    acetophenone 513.78
    methyl propionate 547.25
    isopentyl acetate 374.99
    trichloroethylene 2290.85
    n-nonanol 166.64
    cyclohexanol 507.08
    benzyl alcohol 429.92
    2-ethylhexanol 196.26
    isooctanol 141.82
    dipropyl ether 236.73
    1,2-dichlorobenzene 559.68
    ethyl lactate 171.79
    propylene carbonate 866.67
    n-methylformamide 1036.75
    2-pentanol 365.63
    n-pentane 82.34
    1-propoxy-2-propanol 308.61
    1-methoxy-2-propyl acetate 312.34
    2-(2-methoxypropoxy) propanol 278.68
    mesitylene 125.17
    ε-caprolactone 1053.14
    p-cymene 125.2
    epichlorohydrin 1345.0
    1,1,1-trichloroethane 1352.14
    2-aminoethanol 351.26
    morpholine-4-carbaldehyde 1218.22
    sulfolane 1285.19
    2,2,4-trimethylpentane 41.49
    2-methyltetrahydrofuran 1134.73
    n-hexyl acetate 444.26
    isooctane 22.72
    2-(2-butoxyethoxy)ethanol 369.23
    sec-butyl acetate 297.17
    tert-butyl acetate 375.73
    decalin 67.31
    glycerin 223.19
    diglyme 802.5
    acrylic acid 658.11
    isopropyl myristate 150.58
    n-butyric acid 917.2
    acetyl acetate 571.68
    di(2-ethylhexyl) phthalate 147.96
    ethyl propionate 407.96
    nitromethane 2051.23
    1,2-diethoxyethane 461.99
    benzonitrile 767.88
    trioctyl phosphate 95.23
    1-bromopropane 709.89
    gamma-valerolactone 1574.77
    n-decanol 109.53
    triethyl phosphate 169.96
    4-methyl-2-pentanol 183.93
    propionitrile 1030.24
    vinylene carbonate 799.77
    1,1,2-trichlorotrifluoroethane 877.23
    DMS 351.28
    cumene 159.81
    2-octanol 145.16
    2-hexanone 473.74
    octyl acetate 190.9
    limonene 179.72
    1,2-dimethoxyethane 1050.02
    ethyl orthosilicate 162.45
    tributyl phosphate 140.36
    diacetone alcohol 385.26
    N,N-dimethylaniline 310.5
    acrylonitrile 1343.81
    aniline 542.51
    1,3-propanediol 500.15
    bromobenzene 646.86
    dibromomethane 1623.5
    1,1,2,2-tetrachloroethane 1713.8
    2-methyl-cyclohexyl acetate 251.86
    tetrabutyl urea 179.73
    diisobutyl methanol 113.23
    2-phenylethanol 292.82
    styrene 347.8
    dioctyl adipate 230.07
    dimethyl sulfate 344.35
    ethyl butyrate 368.32
    methyl lactate 224.45
    butyl lactate 232.06
    diethyl carbonate 258.16
    propanediol butyl ether 255.69
    triethyl orthoformate 229.77
    p-tert-butyltoluene 116.44
    methyl 4-tert-butylbenzoate 288.78
    morpholine 1332.95
    tert-butylamine 580.8
    n-dodecanol 79.4
    dimethoxymethane 532.07
    ethylene carbonate 684.84
    cyrene 271.25
    2-ethoxyethyl acetate 419.07
    2-ethylhexyl acetate 295.61
    1,2,4-trichlorobenzene 618.11
    4-methylpyridine 1381.08
    dibutyl ether 285.53
    2,6-dimethyl-4-heptanol 113.23
    DEF 776.29
    dimethyl isosorbide 476.53
    tetrachloroethylene 1192.44
    eugenol 304.9
    triacetin 418.13
    span 80 255.08
    1,4-butanediol 188.92
    1,1-dichloroethane 1553.76
    2-methyl-1-pentanol 325.0
    methyl formate 674.88
    2-methyl-1-butanol 426.66
    n-decane 38.6
    butyronitrile 922.92
    3,7-dimethyl-1-octanol 180.57
    1-chlorooctane 148.68
    1-chlorotetradecane 53.22
    n-nonane 38.26
    undecane 26.66
    tert-butylcyclohexane 58.97
    cyclooctane 33.66
    cyclopentanol 633.96
    tetrahydropyran 969.78
    tert-amyl methyl ether 403.89
    2,5,8-trioxanonane 494.22
    1-hexene 307.31
    2-isopropoxyethanol 371.54
    2,2,2-trifluoroethanol 421.81
    methyl butyrate 652.76

    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