6,7-Dodecanedione

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  • Identifiers

    CAS number
    13757-90-9

    Molecular formula
    C12H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.46%
    Green 65.85%
    Sweet 55.99%
    Herbal 53.66%
    Fatty 52.41%
    Oily 44.12%
    Waxy 41.02%
    Cheesy 39.35%
    Earthy 38.72%
    Creamy 36.7%

     

    Flavor
    Herbal 41.23%
    Oily 33.82%
    Fruity 28.33%
    Fatty 26.29%
    Mushroom 24.98%
    Cheese 23.55%
    Broccoli 22.48%
    Waxy 22.32%
    Sweet 20.44%
    Creamy 20.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.04 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    259°C

    Flash point

    • 109.8 ˚C est.

  • Synonyms

    • 6,7-DODECANEDIONE
    • 13757-90-9
    • DTXSID40160238
    • RefChem:1073613
    • DTXCID6082729
    • Dodecane-6,7-dione
    • CHEMBL1812856
    • SCHEMBL3293052
    • CHEBI:229404
    • HGPCKXFCLDLIFH-UHFFFAOYSA-N
    • BDBM50350321
    • 13757-90-9

  • Applications

    6,7-Dodecanedione (CAS 13757-90-9) is viewed as a synthetic intermediate in fragrance and cosmetic chemistry, commonly used to prepare aroma compounds or as an intermediate for fragrance derivatives. It may also be used as a solvent or processing aid in certain industrial manufacturing formulations and can participate as a building block for fragrance formulations, personal care products, and related coatings/inks where aroma components are involved. In the field of polymers/plastics, it may be used as a precursor for specialty materials related to odorant systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1972.38
    methanol 2174.34
    isopropanol 1789.6
    water 0.36
    ethyl acetate 4741.0
    n-propanol 1762.97
    acetone 6753.4
    n-butanol 1815.39
    acetonitrile 4231.18
    DMF 6227.88
    toluene 2331.95
    isobutanol 1634.88
    1,4-dioxane 3470.55
    methyl acetate 3548.69
    THF 5570.66
    2-butanone 4758.68
    n-pentanol 1095.16
    sec-butanol 1699.25
    n-hexane 657.67
    ethylene glycol 228.04
    NMP 6281.87
    cyclohexane 1612.6
    DMSO 4509.59
    n-butyl acetate 3811.97
    n-octanol 661.12
    chloroform 8880.41
    n-propyl acetate 2806.01
    acetic acid 2510.92
    dichloromethane 9062.69
    cyclohexanone 8884.04
    propylene glycol 379.16
    isopropyl acetate 2800.8
    DMAc 3869.56
    2-ethoxyethanol 1329.82
    isopentanol 1848.21
    n-heptane 261.36
    ethyl formate 2413.67
    1,2-dichloroethane 7598.83
    n-hexanol 1282.65
    2-methoxyethanol 2368.87
    isobutyl acetate 1441.89
    tetrachloromethane 1800.77
    n-pentyl acetate 2154.8
    transcutol 5594.79
    n-heptanol 603.1
    ethylbenzene 1154.98
    MIBK 2123.44
    2-propoxyethanol 1839.22
    tert-butanol 2236.11
    MTBE 2854.74
    2-butoxyethanol 1148.27
    propionic acid 2122.5
    o-xylene 1303.27
    formic acid 579.27
    diethyl ether 3305.12
    m-xylene 1359.65
    p-xylene 1625.39
    chlorobenzene 4250.74
    dimethyl carbonate 1073.8
    n-octane 121.18
    formamide 1394.97
    cyclopentanone 7766.53
    2-pentanone 4333.67
    anisole 1862.81
    cyclopentyl methyl ether 3379.95
    gamma-butyrolactone 7486.35
    1-methoxy-2-propanol 1848.04
    pyridine 6172.28
    3-pentanone 3306.05
    furfural 5392.87
    n-dodecane 71.24
    diethylene glycol 1020.38
    diisopropyl ether 1037.08
    tert-amyl alcohol 1940.28
    acetylacetone 4172.42
    n-hexadecane 88.48
    acetophenone 2125.29
    methyl propionate 3101.1
    isopentyl acetate 3112.36
    trichloroethylene 13254.63
    n-nonanol 566.99
    cyclohexanol 2887.81
    benzyl alcohol 1294.82
    2-ethylhexanol 992.81
    isooctanol 550.15
    dipropyl ether 1391.41
    1,2-dichlorobenzene 3794.61
    ethyl lactate 751.31
    propylene carbonate 3977.34
    n-methylformamide 2984.91
    2-pentanol 1543.0
    n-pentane 464.69
    1-propoxy-2-propanol 1614.78
    1-methoxy-2-propyl acetate 2300.25
    2-(2-methoxypropoxy) propanol 976.75
    mesitylene 890.1
    ε-caprolactone 5951.23
    p-cymene 610.97
    epichlorohydrin 6936.2
    1,1,1-trichloroethane 7434.74
    2-aminoethanol 612.92
    morpholine-4-carbaldehyde 4042.26
    sulfolane 7263.2
    2,2,4-trimethylpentane 215.27
    2-methyltetrahydrofuran 4791.65
    n-hexyl acetate 2466.03
    isooctane 161.49
    2-(2-butoxyethoxy)ethanol 1429.57
    sec-butyl acetate 1791.58
    tert-butyl acetate 2576.14
    decalin 489.45
    glycerin 486.22
    diglyme 3010.98
    acrylic acid 1774.76
    isopropyl myristate 728.99
    n-butyric acid 3700.99
    acetyl acetate 2564.04
    di(2-ethylhexyl) phthalate 571.52
    ethyl propionate 2353.16
    nitromethane 5798.67
    1,2-diethoxyethane 2662.38
    benzonitrile 2899.59
    trioctyl phosphate 433.08
    1-bromopropane 4071.46
    gamma-valerolactone 6872.7
    n-decanol 381.91
    triethyl phosphate 721.45
    4-methyl-2-pentanol 813.09
    propionitrile 3306.24
    vinylene carbonate 3458.61
    1,1,2-trichlorotrifluoroethane 3669.0
    DMS 1902.71
    cumene 673.63
    2-octanol 547.07
    2-hexanone 2446.53
    octyl acetate 903.6
    limonene 1118.95
    1,2-dimethoxyethane 2956.71
    ethyl orthosilicate 717.72
    tributyl phosphate 678.1
    diacetone alcohol 2063.98
    N,N-dimethylaniline 1158.38
    acrylonitrile 3972.6
    aniline 2285.91
    1,3-propanediol 1117.2
    bromobenzene 4855.41
    dibromomethane 6260.71
    1,1,2,2-tetrachloroethane 10490.39
    2-methyl-cyclohexyl acetate 1355.6
    tetrabutyl urea 837.57
    diisobutyl methanol 618.19
    2-phenylethanol 1252.68
    styrene 1698.03
    dioctyl adipate 991.91
    dimethyl sulfate 1763.97
    ethyl butyrate 2122.39
    methyl lactate 963.21
    butyl lactate 1346.31
    diethyl carbonate 1212.41
    propanediol butyl ether 1014.41
    triethyl orthoformate 1180.16
    p-tert-butyltoluene 582.11
    methyl 4-tert-butylbenzoate 1228.36
    morpholine 4597.05
    tert-butylamine 1648.95
    n-dodecanol 276.19
    dimethoxymethane 2551.89
    ethylene carbonate 3014.88
    cyrene 947.86
    2-ethoxyethyl acetate 2333.72
    2-ethylhexyl acetate 2399.52
    1,2,4-trichlorobenzene 3834.9
    4-methylpyridine 5978.19
    dibutyl ether 1545.17
    2,6-dimethyl-4-heptanol 618.19
    DEF 4697.22
    dimethyl isosorbide 1971.69
    tetrachloroethylene 6637.64
    eugenol 1109.74
    triacetin 1706.05
    span 80 1007.8
    1,4-butanediol 432.78
    1,1-dichloroethane 7518.73
    2-methyl-1-pentanol 1113.91
    methyl formate 2078.2
    2-methyl-1-butanol 1650.1
    n-decane 142.68
    butyronitrile 3652.11
    3,7-dimethyl-1-octanol 784.8
    1-chlorooctane 813.29
    1-chlorotetradecane 239.11
    n-nonane 153.71
    undecane 94.62
    tert-butylcyclohexane 342.56
    cyclooctane 371.85
    cyclopentanol 2627.18
    tetrahydropyran 5284.28
    tert-amyl methyl ether 2000.25
    2,5,8-trioxanonane 1641.27
    1-hexene 1692.83
    2-isopropoxyethanol 1055.46
    2,2,2-trifluoroethanol 940.4
    methyl butyrate 3556.15

    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