Methyl 3-oxododecanoate

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  • Identifiers

    CAS number
    76835-64-8

    Molecular formula
    C13H24O3

    SMILES
    CCCCCCCCCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 72.94%
    Fruity 60.56%
    Waxy 58.95%
    Oily 48.18%
    Dairy 42.89%
    Creamy 41.14%
    Buttery 39.43%
    Peach 37.56%
    Winey 37.1%
    Milky 36.84%

     

    Flavor
    Fruity 58.73%
    Waxy 53.95%
    Fatty 46.43%
    Oily 45.39%
    Creamy 36.6%
    Green 35.25%
    Soapy 34.03%
    Sweet 33.54%
    Floral 33.51%
    Coconut 30.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.84 (neutral)

    Molecular weight
    228.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    296°C

    Flash point

    • 125.34 ˚C est.

  • Synonyms

    • Methyl 3-oxododecanoate
    • 76835-64-8
    • EINECS 278-561-8
    • DTXSID40998154
    • RefChem:157524
    • DTXCID701425149
    • 278-561-8
    • Dodecanoic acid,3-oxo-, methyl ester
    • MFCD00086087
    • 3-oxododecanoic acid methyl ester
    • Methyl Dodecanon-3-oate; Methyl ss-Oxododecanoate; 3-?Oxo-?dodecanoic Acid Methyl Ester
    • Dodecanoic acid, 3-oxo-, methyl ester
    • SCHEMBL1123527
    • methyl 3-oxidanylidenedodecanoate
    • AKOS028111684
    • BS-48314
    • NS00058645
    • E84274
    • 76835-64-8

  • Applications

    Methyl 3-oxododecanoate (CAS 76835-64-8) is a beta-keto ester used primarily as an organic synthesis intermediate. In industry, it is commonly regarded as a building block for the preparation of longer-chain beta-dicarbonyl compounds and as a precursor in routes to more complex pharmaceuticals and fine chemicals. It may also serve as a starting material for fragrance ingredient synthesis and cosmetic formulation work, and can function as a reactive intermediate in polymer and coatings applications to diversify specialty polymers or as an ester component in formulated products. Additionally, it is considered a potential intermediate in agrochemical or biocatalytic routes where beta-keto ester motifs are required. Use is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1256.54
    methanol 1507.84
    isopropanol 1127.42
    water 0.06
    ethyl acetate 1073.52
    n-propanol 900.75
    acetone 2477.33
    n-butanol 741.04
    acetonitrile 966.16
    DMF 2302.18
    toluene 325.79
    isobutanol 698.4
    1,4-dioxane 1502.63
    methyl acetate 825.39
    THF 2919.05
    2-butanone 1395.91
    n-pentanol 530.2
    sec-butanol 776.77
    n-hexane 52.25
    ethylene glycol 130.11
    NMP 1608.59
    cyclohexane 115.92
    DMSO 3387.85
    n-butyl acetate 595.62
    n-octanol 134.71
    chloroform 2211.13
    n-propyl acetate 659.46
    acetic acid 870.1
    dichloromethane 2009.67
    cyclohexanone 2195.18
    propylene glycol 371.26
    isopropyl acetate 668.5
    DMAc 1520.78
    2-ethoxyethanol 837.37
    isopentanol 708.08
    n-heptane 16.48
    ethyl formate 544.46
    1,2-dichloroethane 1618.18
    n-hexanol 377.72
    2-methoxyethanol 1612.31
    isobutyl acetate 414.98
    tetrachloromethane 241.4
    n-pentyl acetate 323.95
    transcutol 2484.88
    n-heptanol 126.41
    ethylbenzene 185.77
    MIBK 662.56
    2-propoxyethanol 731.87
    tert-butanol 1442.67
    MTBE 922.14
    2-butoxyethanol 357.42
    propionic acid 695.81
    o-xylene 219.47
    formic acid 198.17
    diethyl ether 805.23
    m-xylene 247.12
    p-xylene 252.96
    chlorobenzene 546.34
    dimethyl carbonate 211.3
    n-octane 7.32
    formamide 390.91
    cyclopentanone 2188.86
    2-pentanone 1126.08
    anisole 437.97
    cyclopentyl methyl ether 1093.0
    gamma-butyrolactone 1993.34
    1-methoxy-2-propanol 1210.87
    pyridine 1274.69
    3-pentanone 662.15
    furfural 1329.29
    n-dodecane 6.66
    diethylene glycol 506.92
    diisopropyl ether 182.52
    tert-amyl alcohol 894.02
    acetylacetone 1181.21
    n-hexadecane 8.17
    acetophenone 443.31
    methyl propionate 716.36
    isopentyl acetate 549.14
    trichloroethylene 2492.81
    n-nonanol 118.13
    cyclohexanol 889.62
    benzyl alcohol 403.55
    2-ethylhexanol 215.17
    isooctanol 120.45
    dipropyl ether 262.25
    1,2-dichlorobenzene 502.32
    ethyl lactate 260.28
    propylene carbonate 882.97
    n-methylformamide 865.62
    2-pentanol 479.67
    n-pentane 30.62
    1-propoxy-2-propanol 546.18
    1-methoxy-2-propyl acetate 592.65
    2-(2-methoxypropoxy) propanol 422.81
    mesitylene 153.07
    ε-caprolactone 1353.14
    p-cymene 92.89
    epichlorohydrin 2274.75
    1,1,1-trichloroethane 1373.27
    2-aminoethanol 429.6
    morpholine-4-carbaldehyde 1319.3
    sulfolane 2475.44
    2,2,4-trimethylpentane 23.4
    2-methyltetrahydrofuran 1829.05
    n-hexyl acetate 441.17
    isooctane 18.07
    2-(2-butoxyethoxy)ethanol 584.55
    sec-butyl acetate 432.97
    tert-butyl acetate 740.11
    decalin 52.95
    glycerin 420.44
    diglyme 1177.71
    acrylic acid 446.32
    isopropyl myristate 143.48
    n-butyric acid 1132.45
    acetyl acetate 521.08
    di(2-ethylhexyl) phthalate 153.89
    ethyl propionate 542.35
    nitromethane 1720.99
    1,2-diethoxyethane 580.43
    benzonitrile 536.17
    trioctyl phosphate 100.62
    1-bromopropane 791.03
    gamma-valerolactone 2486.64
    n-decanol 80.42
    triethyl phosphate 169.64
    4-methyl-2-pentanol 246.49
    propionitrile 701.16
    vinylene carbonate 698.61
    1,1,2-trichlorotrifluoroethane 1348.1
    DMS 351.18
    cumene 124.42
    2-octanol 92.25
    2-hexanone 745.82
    octyl acetate 177.99
    limonene 169.65
    1,2-dimethoxyethane 1514.0
    ethyl orthosilicate 162.06
    tributyl phosphate 150.64
    diacetone alcohol 902.47
    N,N-dimethylaniline 277.29
    acrylonitrile 799.99
    aniline 521.2
    1,3-propanediol 722.9
    bromobenzene 583.36
    dibromomethane 1319.46
    1,1,2,2-tetrachloroethane 2394.41
    2-methyl-cyclohexyl acetate 323.05
    tetrabutyl urea 203.71
    diisobutyl methanol 124.32
    2-phenylethanol 326.16
    styrene 257.99
    dioctyl adipate 263.55
    dimethyl sulfate 458.86
    ethyl butyrate 391.47
    methyl lactate 356.86
    butyl lactate 301.15
    diethyl carbonate 249.54
    propanediol butyl ether 404.46
    triethyl orthoformate 253.68
    p-tert-butyltoluene 95.05
    methyl 4-tert-butylbenzoate 339.03
    morpholine 2390.78
    tert-butylamine 681.63
    n-dodecanol 58.3
    dimethoxymethane 887.47
    ethylene carbonate 613.99
    cyrene 415.55
    2-ethoxyethyl acetate 480.25
    2-ethylhexyl acetate 387.64
    1,2,4-trichlorobenzene 606.29
    4-methylpyridine 1117.42
    dibutyl ether 255.91
    2,6-dimethyl-4-heptanol 124.32
    DEF 1113.52
    dimethyl isosorbide 719.05
    tetrachloroethylene 1267.78
    eugenol 332.32
    triacetin 457.84
    span 80 370.71
    1,4-butanediol 239.18
    1,1-dichloroethane 1598.56
    2-methyl-1-pentanol 446.84
    methyl formate 504.88
    2-methyl-1-butanol 595.11
    n-decane 12.41
    butyronitrile 812.25
    3,7-dimethyl-1-octanol 174.85
    1-chlorooctane 101.17
    1-chlorotetradecane 33.32
    n-nonane 11.71
    undecane 8.6
    tert-butylcyclohexane 42.32
    cyclooctane 20.89
    cyclopentanol 1057.41
    tetrahydropyran 2008.41
    tert-amyl methyl ether 547.81
    2,5,8-trioxanonane 737.68
    1-hexene 300.87
    2-isopropoxyethanol 563.05
    2,2,2-trifluoroethanol 235.35
    methyl butyrate 810.01

    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