3,5-Octanedione

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  • Identifiers

    CAS number
    6320-18-9

    Molecular formula
    C8H14O2

    SMILES
    CCCC(=O)CC(=O)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.07%
    Caramellic 53.12%
    Green 44.99%
    Cheesy 40.14%
    Sweet 38.41%
    Buttery 37.46%
    Herbal 33.24%
    Burnt 32.55%
    Ketonic 31.86%
    Fatty 31.82%

     

    Flavor
    Fruity 57.11%
    Sweet 52.78%
    Cheese 42.48%
    Butter 33.98%
    Caramel 33.91%
    Pineapple 33.85%
    Fatty 32.0%
    Ethereal 29.61%
    Buttery 28.99%
    Fruit 27.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.58 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 77.19 ˚C est.

  • Synonyms

    • Octane-3,5-dione
    • 3,5-Octanedione
    • 6320-18-9
    • DTXSID20212562
    • RefChem:1065959
    • DTXCID50135053
    • 228-671-7
    • 5-octanedione
    • 3,5-octandione
    • NSC31890
    • EINECS 228-671-7
    • AI3-19264
    • SCHEMBL451525
    • NSC 31890
    • NSC-31890
    • AKOS004115518
    • NS00035363
    • 6320-18-9

  • Applications

    3,5-Octanedione (CAS 6320-18-9) is used as a fragrance ingredient and a synthetic intermediate for specialty chemicals; in perfumery and cosmetics, it may serve as an odorant or as a precursor for other fragrance compounds; in household products such as cleaners and air fresheners, it can appear as a fragrance additive; in industrial manufacturing, it is commonly used as a chemical intermediate for the synthesis of specialty chemicals; in the polymers/plastics field, it can act as a building block for certain resin or polymer syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1800.3
    methanol 2582.09
    isopropanol 1718.84
    water 10.35
    ethyl acetate 568.35
    n-propanol 1334.2
    acetone 1345.68
    n-butanol 1167.37
    acetonitrile 1057.03
    DMF 1719.81
    toluene 268.15
    isobutanol 1011.03
    1,4-dioxane 1393.23
    methyl acetate 623.75
    THF 1599.34
    2-butanone 751.44
    n-pentanol 703.66
    sec-butanol 1190.48
    n-hexane 205.98
    ethylene glycol 529.28
    NMP 1471.99
    cyclohexane 317.6
    DMSO 1277.17
    n-butyl acetate 439.78
    n-octanol 378.83
    chloroform 2482.7
    n-propyl acetate 307.73
    acetic acid 1805.07
    dichloromethane 1504.21
    cyclohexanone 1361.83
    propylene glycol 730.32
    isopropyl acetate 359.37
    DMAc 1219.38
    2-ethoxyethanol 643.25
    isopentanol 877.18
    n-heptane 94.7
    ethyl formate 524.75
    1,2-dichloroethane 766.12
    n-hexanol 826.54
    2-methoxyethanol 1389.41
    isobutyl acetate 223.34
    tetrachloromethane 351.65
    n-pentyl acetate 304.13
    transcutol 1555.13
    n-heptanol 294.87
    ethylbenzene 203.0
    MIBK 356.26
    2-propoxyethanol 922.26
    tert-butanol 1648.84
    MTBE 740.76
    2-butoxyethanol 436.51
    propionic acid 1072.68
    o-xylene 224.04
    formic acid 537.0
    diethyl ether 610.38
    m-xylene 215.02
    p-xylene 284.68
    chlorobenzene 507.82
    dimethyl carbonate 186.98
    n-octane 37.63
    formamide 490.49
    cyclopentanone 1250.44
    2-pentanone 610.27
    anisole 372.74
    cyclopentyl methyl ether 663.03
    gamma-butyrolactone 1340.88
    1-methoxy-2-propanol 967.13
    pyridine 952.4
    3-pentanone 418.7
    furfural 1045.35
    n-dodecane 34.02
    diethylene glycol 764.25
    diisopropyl ether 177.76
    tert-amyl alcohol 1109.78
    acetylacetone 591.86
    n-hexadecane 37.96
    acetophenone 352.56
    methyl propionate 434.44
    isopentyl acetate 414.48
    trichloroethylene 1574.83
    n-nonanol 304.29
    cyclohexanol 1174.76
    benzyl alcohol 418.21
    2-ethylhexanol 371.0
    isooctanol 226.57
    dipropyl ether 303.99
    1,2-dichlorobenzene 448.11
    ethyl lactate 221.55
    propylene carbonate 695.76
    n-methylformamide 829.63
    2-pentanol 727.46
    n-pentane 177.99
    1-propoxy-2-propanol 611.82
    1-methoxy-2-propyl acetate 384.53
    2-(2-methoxypropoxy) propanol 429.58
    mesitylene 150.41
    ε-caprolactone 996.98
    p-cymene 135.33
    epichlorohydrin 1061.72
    1,1,1-trichloroethane 930.94
    2-aminoethanol 892.63
    morpholine-4-carbaldehyde 1144.34
    sulfolane 1361.67
    2,2,4-trimethylpentane 68.14
    2-methyltetrahydrofuran 1126.51
    n-hexyl acetate 541.78
    isooctane 53.53
    2-(2-butoxyethoxy)ethanol 554.34
    sec-butyl acetate 219.4
    tert-butyl acetate 388.07
    decalin 104.03
    glycerin 783.08
    diglyme 897.4
    acrylic acid 889.18
    isopropyl myristate 187.15
    n-butyric acid 1257.71
    acetyl acetate 381.89
    di(2-ethylhexyl) phthalate 202.79
    ethyl propionate 271.49
    nitromethane 1559.72
    1,2-diethoxyethane 426.19
    benzonitrile 617.91
    trioctyl phosphate 158.96
    1-bromopropane 593.51
    gamma-valerolactone 1380.87
    n-decanol 211.76
    triethyl phosphate 165.22
    4-methyl-2-pentanol 349.2
    propionitrile 774.4
    vinylene carbonate 660.23
    1,1,2-trichlorotrifluoroethane 976.6
    DMS 320.38
    cumene 148.96
    2-octanol 233.94
    2-hexanone 428.33
    octyl acetate 247.83
    limonene 234.62
    1,2-dimethoxyethane 1051.89
    ethyl orthosilicate 158.79
    tributyl phosphate 183.68
    diacetone alcohol 546.03
    N,N-dimethylaniline 281.09
    acrylonitrile 846.61
    aniline 505.19
    1,3-propanediol 1099.32
    bromobenzene 494.58
    dibromomethane 1109.53
    1,1,2,2-tetrachloroethane 1463.35
    2-methyl-cyclohexyl acetate 275.89
    tetrabutyl urea 248.58
    diisobutyl methanol 205.75
    2-phenylethanol 388.25
    styrene 262.98
    dioctyl adipate 277.65
    dimethyl sulfate 329.9
    ethyl butyrate 286.35
    methyl lactate 337.62
    butyl lactate 286.26
    diethyl carbonate 212.94
    propanediol butyl ether 545.15
    triethyl orthoformate 218.34
    p-tert-butyltoluene 133.76
    methyl 4-tert-butylbenzoate 339.37
    morpholine 1549.81
    tert-butylamine 1003.4
    n-dodecanol 154.71
    dimethoxymethane 618.44
    ethylene carbonate 539.26
    cyrene 367.46
    2-ethoxyethyl acetate 343.7
    2-ethylhexyl acetate 295.35
    1,2,4-trichlorobenzene 510.66
    4-methylpyridine 897.62
    dibutyl ether 325.74
    2,6-dimethyl-4-heptanol 205.75
    DEF 752.98
    dimethyl isosorbide 567.77
    tetrachloroethylene 930.45
    eugenol 337.71
    triacetin 421.43
    span 80 450.01
    1,4-butanediol 422.01
    1,1-dichloroethane 1085.65
    2-methyl-1-pentanol 565.53
    methyl formate 570.8
    2-methyl-1-butanol 815.93
    n-decane 58.34
    butyronitrile 893.33
    3,7-dimethyl-1-octanol 329.98
    1-chlorooctane 214.58
    1-chlorotetradecane 83.87
    n-nonane 60.9
    undecane 42.52
    tert-butylcyclohexane 97.3
    cyclooctane 67.81
    cyclopentanol 1195.49
    tetrahydropyran 1353.43
    tert-amyl methyl ether 501.95
    2,5,8-trioxanonane 628.71
    1-hexene 499.95
    2-isopropoxyethanol 441.18
    2,2,2-trifluoroethanol 447.59
    methyl butyrate 441.95

    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