Methyl 3-oxooctadecanoate

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  • Identifiers

    CAS number
    14531-34-1

    Molecular formula
    C19H36O3

    SMILES
    CCCCCCCCCCCCCCCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 77.8%
    Waxy 67.13%
    Oily 51.99%
    Creamy 38.48%
    Dairy 36.07%
    Milky 32.24%
    Buttery 31.31%
    Sweet 28.22%
    Odorless 27.21%
    Coconut 25.36%

     

    Flavor
    Waxy 56.81%
    Fatty 55.23%
    Oily 45.5%
    Coconut 35.84%
    Mild 35.71%
    Fat 35.6%
    Creamy 35.06%
    Soapy 33.81%
    Fruity 29.33%
    Bland 28.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.4 (neutral)

    Molecular weight
    312.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    386°C

    Flash point

    • 165.36 ˚C est.

  • Synonyms

    • Methyl 3-oxooctadecanoate
    • 14531-34-1
    • Octadecanoic acid, 3-oxo-, methyl ester
    • EINECS 238-555-8
    • DTXSID80162978
    • RefChem:157527
    • DTXCID9085469
    • 238-555-8
    • UKKQXJNTICLENY-UHFFFAOYSA-N
    • Methyl3-oxooctadecanoate
    • MFCD00673475
    • SCHEMBL1123664
    • Octadecanoic acid,3-oxo-,methyl ester
    • SY348046
    • NS00024727
    • G68348
    • 14531-34-1

  • Applications

    Methyl 3-oxooctadecanoate, CAS number: 14531-34-1, is the methyl ester of 3-oxo-octadecanoic acid (C18). In industrial practice, it is regarded as a useful intermediate for the synthesis of long-chain esters and beta-dicarbonyl–type compounds. It is commonly used as a precursor for the preparation of long-chain fragrance ingredients and cosmetic derivatives. It can also serve as a building block for specialty polymers and ester-containing materials in the plastics sector, and as an intermediate in coatings/inks formulations. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.06
    methanol 42.7
    isopropanol 54.48
    water 0.01
    ethyl acetate 234.97
    n-propanol 50.63
    acetone 228.35
    n-butanol 57.7
    acetonitrile 80.23
    DMF 441.81
    toluene 104.76
    isobutanol 61.17
    1,4-dioxane 284.73
    methyl acetate 169.35
    THF 859.1
    2-butanone 257.64
    n-pentanol 52.34
    sec-butanol 65.01
    n-hexane 13.96
    ethylene glycol 4.27
    NMP 886.81
    cyclohexane 72.76
    DMSO 594.57
    n-butyl acetate 225.69
    n-octanol 44.99
    chloroform 865.82
    n-propyl acetate 278.73
    acetic acid 92.55
    dichloromethane 886.14
    cyclohexanone 854.32
    propylene glycol 17.91
    isopropyl acetate 217.03
    DMAc 687.5
    2-ethoxyethanol 133.24
    isopentanol 85.71
    n-heptane 10.94
    ethyl formate 119.16
    1,2-dichloroethane 628.04
    n-hexanol 45.18
    2-methoxyethanol 155.78
    isobutyl acetate 185.5
    tetrachloromethane 144.93
    n-pentyl acetate 267.65
    transcutol 690.77
    n-heptanol 39.11
    ethylbenzene 74.48
    MIBK 245.22
    2-propoxyethanol 139.66
    tert-butanol 126.54
    MTBE 178.61
    2-butoxyethanol 137.37
    propionic acid 92.95
    o-xylene 92.42
    formic acid 17.16
    diethyl ether 112.37
    m-xylene 82.98
    p-xylene 114.67
    chlorobenzene 224.23
    dimethyl carbonate 64.65
    n-octane 5.94
    formamide 45.57
    cyclopentanone 916.74
    2-pentanone 265.07
    anisole 186.47
    cyclopentyl methyl ether 386.19
    gamma-butyrolactone 775.46
    1-methoxy-2-propanol 176.92
    pyridine 355.65
    3-pentanone 207.96
    furfural 543.07
    n-dodecane 4.09
    diethylene glycol 60.19
    diisopropyl ether 55.0
    tert-amyl alcohol 127.56
    acetylacetone 407.66
    n-hexadecane 5.2
    acetophenone 249.28
    methyl propionate 178.98
    isopentyl acetate 233.3
    trichloroethylene 1069.22
    n-nonanol 47.57
    cyclohexanol 171.5
    benzyl alcohol 119.91
    2-ethylhexanol 56.7
    isooctanol 48.24
    dipropyl ether 117.95
    1,2-dichlorobenzene 285.55
    ethyl lactate 105.78
    propylene carbonate 396.9
    n-methylformamide 114.06
    2-pentanol 51.6
    n-pentane 8.04
    1-propoxy-2-propanol 150.73
    1-methoxy-2-propyl acetate 243.52
    2-(2-methoxypropoxy) propanol 176.22
    mesitylene 64.22
    ε-caprolactone 600.02
    p-cymene 52.69
    epichlorohydrin 846.35
    1,1,1-trichloroethane 666.31
    2-aminoethanol 20.12
    morpholine-4-carbaldehyde 547.65
    sulfolane 1394.44
    2,2,4-trimethylpentane 11.19
    2-methyltetrahydrofuran 539.86
    n-hexyl acetate 251.64
    isooctane 6.8
    2-(2-butoxyethoxy)ethanol 215.93
    sec-butyl acetate 203.37
    tert-butyl acetate 315.22
    decalin 30.58
    glycerin 33.94
    diglyme 538.07
    acrylic acid 67.41
    isopropyl myristate 83.94
    n-butyric acid 213.62
    acetyl acetate 165.62
    di(2-ethylhexyl) phthalate 78.6
    ethyl propionate 233.98
    nitromethane 293.4
    1,2-diethoxyethane 243.28
    benzonitrile 177.78
    trioctyl phosphate 53.82
    1-bromopropane 259.12
    gamma-valerolactone 1029.95
    n-decanol 30.94
    triethyl phosphate 128.36
    4-methyl-2-pentanol 46.6
    propionitrile 91.99
    vinylene carbonate 292.08
    1,1,2-trichlorotrifluoroethane 522.73
    DMS 165.01
    cumene 54.82
    2-octanol 38.9
    2-hexanone 253.48
    octyl acetate 100.73
    limonene 99.58
    1,2-dimethoxyethane 434.72
    ethyl orthosilicate 117.1
    tributyl phosphate 80.88
    diacetone alcohol 300.71
    N,N-dimethylaniline 132.04
    acrylonitrile 112.16
    aniline 116.14
    1,3-propanediol 44.31
    bromobenzene 270.29
    dibromomethane 531.42
    1,1,2,2-tetrachloroethane 1127.0
    2-methyl-cyclohexyl acetate 217.16
    tetrabutyl urea 130.69
    diisobutyl methanol 46.32
    2-phenylethanol 98.31
    styrene 94.83
    dioctyl adipate 167.51
    dimethyl sulfate 203.39
    ethyl butyrate 227.05
    methyl lactate 84.91
    butyl lactate 172.44
    diethyl carbonate 130.98
    propanediol butyl ether 121.94
    triethyl orthoformate 173.67
    p-tert-butyltoluene 50.79
    methyl 4-tert-butylbenzoate 232.08
    morpholine 414.01
    tert-butylamine 76.55
    n-dodecanol 22.03
    dimethoxymethane 194.47
    ethylene carbonate 256.33
    cyrene 228.65
    2-ethoxyethyl acetate 295.63
    2-ethylhexyl acetate 193.62
    1,2,4-trichlorobenzene 349.83
    4-methylpyridine 344.3
    dibutyl ether 137.43
    2,6-dimethyl-4-heptanol 46.32
    DEF 363.77
    dimethyl isosorbide 452.98
    tetrachloroethylene 599.37
    eugenol 182.56
    triacetin 311.94
    span 80 158.4
    1,4-butanediol 19.25
    1,1-dichloroethane 488.95
    2-methyl-1-pentanol 71.46
    methyl formate 84.03
    2-methyl-1-butanol 74.71
    n-decane 9.21
    butyronitrile 120.0
    3,7-dimethyl-1-octanol 61.03
    1-chlorooctane 62.9
    1-chlorotetradecane 19.28
    n-nonane 8.58
    undecane 5.72
    tert-butylcyclohexane 20.84
    cyclooctane 14.19
    cyclopentanol 195.65
    tetrahydropyran 440.5
    tert-amyl methyl ether 162.08
    2,5,8-trioxanonane 327.06
    1-hexene 51.1
    2-isopropoxyethanol 120.63
    2,2,2-trifluoroethanol 50.99
    methyl butyrate 362.41

    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