Methyl 3-oxohexadecanoate

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  • Identifiers

    CAS number
    14427-53-3

    Molecular formula
    C17H32O3

    SMILES
    CCCCCCCCCCCCCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 78.16%
    Waxy 64.62%
    Oily 51.84%
    Creamy 41.27%
    Dairy 40.02%
    Milky 35.62%
    Buttery 35.44%
    Fruity 30.63%
    Sweet 29.74%
    Peach 28.71%

     

    Flavor
    Waxy 57.25%
    Fatty 54.19%
    Oily 46.49%
    Creamy 37.33%
    Fruity 37.14%
    Coconut 36.23%
    Soapy 35.62%
    Fat 34.36%
    Mild 32.73%
    Orris 26.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    7.4 (neutral)

    Molecular weight
    284.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    356°C

    Flash point

    • 151.33 ˚C est.

  • Synonyms

    • Methyl 3-oxohexadecanoate
    • 14427-53-3
    • EINECS 238-399-0
    • DTXSID50162662
    • NSC 157678
    • RefChem:157525
    • DTXCID6085153
    • 238-399-0
    • Hexadecanoic acid, 3-oxo-, methyl ester
    • U864V86N9H
    • NSC-157678
    • Hexadecanoic acid,3-oxo-, methyl ester
    • NSC157678
    • methyl-3-oxohexadecanoate
    • UNII-U864V86N9H
    • SCHEMBL3187580
    • OEEDRMFBAHHVQI-UHFFFAOYSA-N
    • MFCD00086607
    • AKOS030255085
    • BS-48573
    • NS00024684
    • E84866
    • 3-Oxo-hexadecanoic Acid Methyl Ester; NSC 157678
    • Q63398289
    • 14427-53-3

  • Applications

    Methyl 3-oxohexadecanoate (CAS 14427-53-3) is primarily used as an organic synthesis intermediate and a building block for longer beta-diketo ester motifs. In practice, it is commonly evaluated as a precursor in fragrance chemistry and in the cosmetics/personal-care sector to synthesize fragrance compounds or as an intermediate for formulation, and it may serve as a precursor in pharmaceutical development for more complex molecules. In industry, it can be used as a feedstock for specialty polymers and ester-based materials, and as a starting material in coatings/inks formulations or other industrial manufacturing applications, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 164.75
    methanol 168.88
    isopropanol 213.46
    water 0.02
    ethyl acetate 497.82
    n-propanol 176.31
    acetone 669.72
    n-butanol 186.22
    acetonitrile 230.25
    DMF 930.05
    toluene 196.65
    isobutanol 184.1
    1,4-dioxane 618.86
    methyl acetate 355.47
    THF 1637.19
    2-butanone 575.79
    n-pentanol 144.5
    sec-butanol 197.65
    n-hexane 29.46
    ethylene glycol 15.12
    NMP 1244.13
    cyclohexane 127.52
    DMSO 1379.19
    n-butyl acetate 401.06
    n-octanol 77.14
    chloroform 1439.58
    n-propyl acetate 479.36
    acetic acid 227.27
    dichloromethane 1417.82
    cyclohexanone 1462.94
    propylene glycol 57.96
    isopropyl acetate 410.82
    DMAc 1033.99
    2-ethoxyethanol 307.89
    isopentanol 238.74
    n-heptane 16.97
    ethyl formate 255.74
    1,2-dichloroethane 1107.9
    n-hexanol 118.74
    2-methoxyethanol 430.16
    isobutyl acetate 311.76
    tetrachloromethane 225.74
    n-pentyl acetate 357.96
    transcutol 1198.75
    n-heptanol 71.04
    ethylbenzene 130.35
    MIBK 441.59
    2-propoxyethanol 298.36
    tert-butanol 386.31
    MTBE 404.47
    2-butoxyethanol 226.75
    propionic acid 215.72
    o-xylene 156.61
    formic acid 42.2
    diethyl ether 300.38
    m-xylene 151.9
    p-xylene 187.45
    chlorobenzene 378.23
    dimethyl carbonate 113.86
    n-octane 8.24
    formamide 108.77
    cyclopentanone 1574.42
    2-pentanone 574.2
    anisole 302.23
    cyclopentyl methyl ether 701.1
    gamma-butyrolactone 1315.35
    1-methoxy-2-propanol 428.13
    pyridine 658.1
    3-pentanone 389.81
    furfural 879.68
    n-dodecane 6.14
    diethylene glycol 150.6
    diisopropyl ether 110.37
    tert-amyl alcohol 312.1
    acetylacetone 744.63
    n-hexadecane 7.76
    acetophenone 359.28
    methyl propionate 355.02
    isopentyl acetate 393.64
    trichloroethylene 1740.68
    n-nonanol 76.52
    cyclohexanol 386.48
    benzyl alcohol 220.3
    2-ethylhexanol 113.34
    isooctanol 82.45
    dipropyl ether 206.16
    1,2-dichlorobenzene 425.09
    ethyl lactate 175.16
    propylene carbonate 656.6
    n-methylformamide 281.65
    2-pentanol 149.22
    n-pentane 18.06
    1-propoxy-2-propanol 281.51
    1-methoxy-2-propyl acetate 396.63
    2-(2-methoxypropoxy) propanol 264.74
    mesitylene 110.49
    ε-caprolactone 974.96
    p-cymene 76.99
    epichlorohydrin 1451.77
    1,1,1-trichloroethane 1085.87
    2-aminoethanol 69.5
    morpholine-4-carbaldehyde 857.37
    sulfolane 1970.45
    2,2,4-trimethylpentane 18.6
    2-methyltetrahydrofuran 1039.5
    n-hexyl acetate 374.85
    isooctane 12.37
    2-(2-butoxyethoxy)ethanol 348.7
    sec-butyl acetate 343.36
    tert-butyl acetate 538.02
    decalin 47.71
    glycerin 94.9
    diglyme 803.12
    acrylic acid 145.33
    isopropyl myristate 120.85
    n-butyric acid 483.81
    acetyl acetate 305.23
    di(2-ethylhexyl) phthalate 116.49
    ethyl propionate 398.01
    nitromethane 627.59
    1,2-diethoxyethane 396.66
    benzonitrile 317.11
    trioctyl phosphate 80.81
    1-bromopropane 498.98
    gamma-valerolactone 1640.91
    n-decanol 52.08
    triethyl phosphate 169.42
    4-methyl-2-pentanol 110.48
    propionitrile 237.62
    vinylene carbonate 472.75
    1,1,2-trichlorotrifluoroethane 854.38
    DMS 254.23
    cumene 89.65
    2-octanol 66.21
    2-hexanone 466.0
    octyl acetate 146.36
    limonene 150.91
    1,2-dimethoxyethane 810.9
    ethyl orthosilicate 155.09
    tributyl phosphate 119.05
    diacetone alcohol 527.84
    N,N-dimethylaniline 203.84
    acrylonitrile 274.81
    aniline 235.15
    1,3-propanediol 143.29
    bromobenzene 440.05
    dibromomethane 910.39
    1,1,2,2-tetrachloroethane 1800.57
    2-methyl-cyclohexyl acetate 301.79
    tetrabutyl urea 174.93
    diisobutyl methanol 80.68
    2-phenylethanol 175.52
    styrene 170.1
    dioctyl adipate 226.45
    dimethyl sulfate 313.04
    ethyl butyrate 344.9
    methyl lactate 164.17
    butyl lactate 253.32
    diethyl carbonate 202.51
    propanediol butyl ether 211.46
    triethyl orthoformate 236.08
    p-tert-butyltoluene 76.38
    methyl 4-tert-butylbenzoate 308.4
    morpholine 940.99
    tert-butylamine 217.95
    n-dodecanol 38.52
    dimethoxymethane 398.32
    ethylene carbonate 430.53
    cyrene 320.78
    2-ethoxyethyl acetate 421.31
    2-ethylhexyl acetate 303.13
    1,2,4-trichlorobenzene 511.57
    4-methylpyridine 629.6
    dibutyl ether 212.14
    2,6-dimethyl-4-heptanol 80.68
    DEF 667.51
    dimethyl isosorbide 600.28
    tetrachloroethylene 965.52
    eugenol 254.05
    triacetin 413.07
    span 80 246.72
    1,4-butanediol 55.66
    1,1-dichloroethane 958.13
    2-methyl-1-pentanol 166.16
    methyl formate 186.54
    2-methyl-1-butanol 199.77
    n-decane 13.32
    butyronitrile 306.49
    3,7-dimethyl-1-octanol 102.58
    1-chlorooctane 93.3
    1-chlorotetradecane 29.32
    n-nonane 12.34
    undecane 8.54
    tert-butylcyclohexane 33.6
    cyclooctane 22.69
    cyclopentanol 446.92
    tetrahydropyran 968.91
    tert-amyl methyl ether 309.35
    2,5,8-trioxanonane 493.0
    1-hexene 126.19
    2-isopropoxyethanol 250.26
    2,2,2-trifluoroethanol 98.72
    methyl butyrate 607.97

    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