Methyl 3-oxoicosanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    14531-35-2

    Molecular formula
    C21H40O3

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 76.73%
    Waxy 69.31%
    Oily 51.35%
    Creamy 35.43%
    Dairy 32.33%
    Odorless 29.29%
    Milky 28.83%
    Buttery 27.43%
    Sweet 26.7%
    Coconut 22.32%

     

    Flavor
    Waxy 56.25%
    Fatty 54.88%
    Oily 43.87%
    Mild 37.43%
    Fat 35.77%
    Coconut 34.51%
    Creamy 32.37%
    Soapy 31.57%
    Bland 30.68%
    Faint 30.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.4

    pKa est.
    7.67 (neutral)

    Molecular weight
    340.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    416°C

    Flash point

    • 178.58 ˚C est.

  • Synonyms

    • Methyl 3-oxoicosanoate
    • 14531-35-2
    • METHYL 3-OXOEICOSANOATE
    • EINECS 238-556-3
    • methyl-3-oxoeicosanoate
    • 3-OXO-EICOSANOIC ACID METHYL ESTER
    • SCHEMBL3687590
    • DTXSID40162979
    • AKOS024333175
    • beta-keto-eicosanoic acid methyl ester
    • NS00024728
    • 14531-35-2

  • Applications

    Methyl 3-oxoicosanoate (CAS 14531-35-2) is commonly regarded as a synthetic intermediate in organic chemistry with practical applications across several industries: as a precursor for the synthesis of fragrance and flavor compounds in perfumery and flavor applications; as an ingredient or intermediate in cosmetics and personal care; as a building block in polymer and plastics development; used in pharmaceutical research as an intermediate for the synthesis of drug-like molecules; and potentially used as an intermediate in coatings/inks or other industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.99
    methanol 16.33
    isopropanol 17.64
    water 0.02
    ethyl acetate 126.23
    n-propanol 19.53
    acetone 105.11
    n-butanol 22.62
    acetonitrile 39.29
    DMF 232.94
    toluene 59.36
    isobutanol 25.25
    1,4-dioxane 160.6
    methyl acetate 92.19
    THF 517.98
    2-butanone 136.08
    n-pentanol 23.6
    sec-butanol 27.69
    n-hexane 8.68
    ethylene glycol 1.99
    NMP 653.04
    cyclohexane 50.37
    DMSO 323.31
    n-butyl acetate 138.01
    n-octanol 29.97
    chloroform 570.04
    n-propyl acetate 172.58
    acetic acid 51.67
    dichloromethane 594.1
    cyclohexanone 538.69
    propylene glycol 7.56
    isopropyl acetate 126.64
    DMAc 459.39
    2-ethoxyethanol 68.19
    isopentanol 37.62
    n-heptane 8.18
    ethyl formate 65.98
    1,2-dichloroethane 377.65
    n-hexanol 21.74
    2-methoxyethanol 71.17
    isobutyl acetate 115.86
    tetrachloromethane 107.86
    n-pentyl acetate 205.76
    transcutol 437.32
    n-heptanol 24.9
    ethylbenzene 45.73
    MIBK 144.3
    2-propoxyethanol 74.45
    tert-butanol 53.19
    MTBE 89.54
    2-butoxyethanol 91.01
    propionic acid 51.26
    o-xylene 58.61
    formic acid 10.03
    diethyl ether 52.92
    m-xylene 49.7
    p-xylene 74.51
    chlorobenzene 141.99
    dimethyl carbonate 43.2
    n-octane 4.84
    formamide 26.27
    cyclopentanone 576.02
    2-pentanone 140.07
    anisole 117.71
    cyclopentyl methyl ether 235.6
    gamma-butyrolactone 506.93
    1-methoxy-2-propanol 87.47
    pyridine 209.09
    3-pentanone 124.18
    furfural 361.75
    n-dodecane 3.1
    diethylene glycol 29.65
    diisopropyl ether 32.07
    tert-amyl alcohol 61.85
    acetylacetone 241.77
    n-hexadecane 3.92
    acetophenone 175.36
    methyl propionate 101.32
    isopentyl acetate 146.38
    trichloroethylene 689.55
    n-nonanol 32.56
    cyclohexanol 90.25
    benzyl alcohol 68.89
    2-ethylhexanol 32.8
    isooctanol 31.67
    dipropyl ether 75.44
    1,2-dichlorobenzene 201.88
    ethyl lactate 69.3
    propylene carbonate 274.6
    n-methylformamide 58.35
    2-pentanol 22.16
    n-pentane 4.88
    1-propoxy-2-propanol 88.05
    1-methoxy-2-propyl acetate 156.32
    2-(2-methoxypropoxy) propanol 125.39
    mesitylene 41.18
    ε-caprolactone 407.22
    p-cymene 37.2
    epichlorohydrin 525.66
    1,1,1-trichloroethane 440.33
    2-aminoethanol 8.48
    morpholine-4-carbaldehyde 358.3
    sulfolane 1018.65
    2,2,4-trimethylpentane 7.91
    2-methyltetrahydrofuran 328.36
    n-hexyl acetate 180.8
    isooctane 4.45
    2-(2-butoxyethoxy)ethanol 144.04
    sec-butyl acetate 129.03
    tert-butyl acetate 203.56
    decalin 21.9
    glycerin 16.61
    diglyme 386.41
    acrylic acid 40.04
    isopropyl myristate 61.63
    n-butyric acid 113.35
    acetyl acetate 106.81
    di(2-ethylhexyl) phthalate 57.41
    ethyl propionate 145.79
    nitromethane 171.33
    1,2-diethoxyethane 161.3
    benzonitrile 106.37
    trioctyl phosphate 38.61
    1-bromopropane 147.95
    gamma-valerolactone 680.18
    n-decanol 20.93
    triethyl phosphate 100.83
    4-methyl-2-pentanol 23.0
    propionitrile 44.99
    vinylene carbonate 203.84
    1,1,2-trichlorotrifluoroethane 353.04
    DMS 115.93
    cumene 35.99
    2-octanol 25.84
    2-hexanone 149.54
    octyl acetate 73.49
    limonene 69.01
    1,2-dimethoxyethane 255.35
    ethyl orthosilicate 93.12
    tributyl phosphate 57.83
    diacetone alcohol 182.88
    N,N-dimethylaniline 88.23
    acrylonitrile 55.57
    aniline 64.95
    1,3-propanediol 18.31
    bromobenzene 173.66
    dibromomethane 338.03
    1,1,2,2-tetrachloroethane 730.05
    2-methyl-cyclohexyl acetate 158.52
    tetrabutyl urea 101.45
    diisobutyl methanol 29.6
    2-phenylethanol 56.99
    styrene 56.78
    dioctyl adipate 128.04
    dimethyl sulfate 146.64
    ethyl butyrate 157.51
    methyl lactate 52.49
    butyl lactate 125.58
    diethyl carbonate 91.92
    propanediol butyl ether 76.35
    triethyl orthoformate 131.91
    p-tert-butyltoluene 35.83
    methyl 4-tert-butylbenzoate 179.98
    morpholine 221.1
    tert-butylamine 34.14
    n-dodecanol 14.54
    dimethoxymethane 105.02
    ethylene carbonate 175.88
    cyrene 170.1
    2-ethoxyethyl acetate 214.22
    2-ethylhexyl acetate 126.69
    1,2,4-trichlorobenzene 247.18
    4-methylpyridine 204.8
    dibutyl ether 96.05
    2,6-dimethyl-4-heptanol 29.6
    DEF 210.73
    dimethyl isosorbide 345.71
    tetrachloroethylene 396.9
    eugenol 136.59
    triacetin 244.38
    span 80 107.76
    1,4-butanediol 9.04
    1,1-dichloroethane 277.22
    2-methyl-1-pentanol 36.58
    methyl formate 46.79
    2-methyl-1-butanol 34.73
    n-decane 7.16
    butyronitrile 55.96
    3,7-dimethyl-1-octanol 39.46
    1-chlorooctane 45.98
    1-chlorotetradecane 13.77
    n-nonane 6.72
    undecane 4.41
    tert-butylcyclohexane 14.53
    cyclooctane 10.65
    cyclopentanol 100.38
    tetrahydropyran 243.8
    tert-amyl methyl ether 92.47
    2,5,8-trioxanonane 227.76
    1-hexene 26.44
    2-isopropoxyethanol 66.52
    2,2,2-trifluoroethanol 35.11
    methyl butyrate 229.74

    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