Methyl 4-oxononanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    33566-57-3

    Molecular formula
    C10H18O3

    SMILES
    CCCCCC(=O)CCC(=O)OC

  • Odor profile

    Fragrance
    Fruity 83.9%
    Fatty 43.23%
    Green 43.17%
    Caramellic 42.28%
    Waxy 38.31%
    Oily 36.71%
    Winey 36.62%
    Buttery 35.42%
    Sweet 35.13%
    Pineapple 33.62%

     

    Flavor
    Fruity 75.73%
    Sweet 53.79%
    Pineapple 46.24%
    Cheese 37.57%
    Berry 36.16%
    Tropical 35.03%
    Oily 32.56%
    Fatty 32.09%
    Waxy 30.81%
    Fruit 30.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.35 (weak base)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 105.11 ˚C est.

  • Synonyms

    • Methyl 4-oxononanoate
    • SCHEMBL8660355
    • CHEBI:229169
    • AKOS010909244

  • Applications

    Methyl 4-oxononanoate (CAS 33566-57-3) is primarily used as a versatile intermediate in organic synthesis, typically employed as a beta-keto ester building block for reactions and routes in pharmaceutical and fine chemical manufacturing; it also serves as a precursor for fragrance compounds in perfumery; may function as a starting material in agrochemical synthesis; acts as a precursor for specialty polymer monomers and materials used in plastics and coatings; is utilized in coatings and inks formulations as a functional intermediate; and is investigated as a precursor for heterocyclic compounds in medicinal chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2011.78
    methanol 3287.55
    isopropanol 1179.42
    water 1.49
    ethyl acetate 1500.16
    n-propanol 943.82
    acetone 1963.11
    n-butanol 749.04
    acetonitrile 1907.82
    DMF 2271.2
    toluene 324.13
    isobutanol 572.75
    1,4-dioxane 1896.49
    methyl acetate 1206.06
    THF 1832.7
    2-butanone 1106.66
    n-pentanol 525.93
    sec-butanol 719.5
    n-hexane 18.63
    ethylene glycol 259.85
    NMP 1375.88
    cyclohexane 33.12
    DMSO 2688.68
    n-butyl acetate 655.51
    n-octanol 115.11
    chloroform 1732.15
    n-propyl acetate 709.49
    acetic acid 1962.04
    dichloromethane 1910.03
    cyclohexanone 1276.8
    propylene glycol 331.63
    isopropyl acetate 739.18
    DMAc 1866.95
    2-ethoxyethanol 1288.64
    isopentanol 674.05
    n-heptane 7.12
    ethyl formate 896.26
    1,2-dichloroethane 1194.31
    n-hexanol 323.4
    2-methoxyethanol 2144.16
    isobutyl acetate 396.12
    tetrachloromethane 164.53
    n-pentyl acetate 285.26
    transcutol 3151.0
    n-heptanol 109.56
    ethylbenzene 181.73
    MIBK 468.97
    2-propoxyethanol 791.3
    tert-butanol 1354.6
    MTBE 825.89
    2-butoxyethanol 377.24
    propionic acid 823.92
    o-xylene 207.63
    formic acid 754.92
    diethyl ether 746.57
    m-xylene 195.77
    p-xylene 248.76
    chlorobenzene 491.35
    dimethyl carbonate 261.87
    n-octane 4.12
    formamide 1477.5
    cyclopentanone 1383.44
    2-pentanone 835.87
    anisole 564.44
    cyclopentyl methyl ether 649.48
    gamma-butyrolactone 1678.48
    1-methoxy-2-propanol 1184.62
    pyridine 1540.19
    3-pentanone 456.35
    furfural 1564.74
    n-dodecane 4.93
    diethylene glycol 673.98
    diisopropyl ether 131.23
    tert-amyl alcohol 872.3
    acetylacetone 1195.99
    n-hexadecane 5.77
    acetophenone 550.48
    methyl propionate 735.44
    isopentyl acetate 595.81
    trichloroethylene 2298.44
    n-nonanol 103.06
    cyclohexanol 541.09
    benzyl alcohol 511.91
    2-ethylhexanol 181.18
    isooctanol 99.31
    dipropyl ether 169.15
    1,2-dichlorobenzene 439.48
    ethyl lactate 242.14
    propylene carbonate 823.07
    n-methylformamide 1282.11
    2-pentanol 397.44
    n-pentane 14.18
    1-propoxy-2-propanol 476.66
    1-methoxy-2-propyl acetate 658.04
    2-(2-methoxypropoxy) propanol 450.95
    mesitylene 99.58
    ε-caprolactone 1194.18
    p-cymene 79.88
    epichlorohydrin 1959.11
    1,1,1-trichloroethane 893.36
    2-aminoethanol 642.32
    morpholine-4-carbaldehyde 1671.54
    sulfolane 1528.87
    2,2,4-trimethylpentane 15.15
    2-methyltetrahydrofuran 1284.1
    n-hexyl acetate 375.79
    isooctane 10.7
    2-(2-butoxyethoxy)ethanol 664.75
    sec-butyl acetate 463.63
    tert-butyl acetate 697.05
    decalin 29.38
    glycerin 472.15
    diglyme 1373.53
    acrylic acid 661.88
    isopropyl myristate 116.19
    n-butyric acid 1308.98
    acetyl acetate 823.29
    di(2-ethylhexyl) phthalate 144.61
    ethyl propionate 536.45
    nitromethane 3297.57
    1,2-diethoxyethane 749.79
    benzonitrile 658.96
    trioctyl phosphate 83.18
    1-bromopropane 488.96
    gamma-valerolactone 2092.85
    n-decanol 70.63
    triethyl phosphate 171.79
    4-methyl-2-pentanol 213.64
    propionitrile 843.12
    vinylene carbonate 779.0
    1,1,2-trichlorotrifluoroethane 1291.82
    DMS 403.02
    cumene 111.52
    2-octanol 76.94
    2-hexanone 565.59
    octyl acetate 145.08
    limonene 118.53
    1,2-dimethoxyethane 1885.76
    ethyl orthosilicate 166.76
    tributyl phosphate 139.57
    diacetone alcohol 787.36
    N,N-dimethylaniline 321.94
    acrylonitrile 1130.93
    aniline 618.34
    1,3-propanediol 975.54
    bromobenzene 497.5
    dibromomethane 1043.66
    1,1,2,2-tetrachloroethane 1703.41
    2-methyl-cyclohexyl acetate 289.0
    tetrabutyl urea 168.27
    diisobutyl methanol 98.51
    2-phenylethanol 360.37
    styrene 290.78
    dioctyl adipate 231.76
    dimethyl sulfate 447.81
    ethyl butyrate 417.29
    methyl lactate 319.48
    butyl lactate 249.33
    diethyl carbonate 292.11
    propanediol butyl ether 376.82
    triethyl orthoformate 257.04
    p-tert-butyltoluene 77.29
    methyl 4-tert-butylbenzoate 302.1
    morpholine 2459.91
    tert-butylamine 629.87
    n-dodecanol 50.84
    dimethoxymethane 1002.15
    ethylene carbonate 658.1
    cyrene 390.5
    2-ethoxyethyl acetate 546.23
    2-ethylhexyl acetate 414.97
    1,2,4-trichlorobenzene 550.78
    4-methylpyridine 1477.21
    dibutyl ether 194.03
    2,6-dimethyl-4-heptanol 98.51
    DEF 1112.32
    dimethyl isosorbide 683.34
    tetrachloroethylene 1042.97
    eugenol 328.49
    triacetin 459.28
    span 80 335.31
    1,4-butanediol 339.47
    1,1-dichloroethane 1104.42
    2-methyl-1-pentanol 491.4
    methyl formate 800.58
    2-methyl-1-butanol 546.64
    n-decane 8.34
    butyronitrile 910.44
    3,7-dimethyl-1-octanol 156.61
    1-chlorooctane 64.21
    1-chlorotetradecane 22.98
    n-nonane 7.08
    undecane 6.08
    tert-butylcyclohexane 26.8
    cyclooctane 7.48
    cyclopentanol 572.14
    tetrahydropyran 1236.76
    tert-amyl methyl ether 504.35
    2,5,8-trioxanonane 852.61
    1-hexene 147.61
    2-isopropoxyethanol 730.09
    2,2,2-trifluoroethanol 442.31
    methyl butyrate 848.53

    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

Botanical

Name CAS Botanical Proportion
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.1%