Methyl 3-oxooctanoate

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  • Identifiers

    CAS number
    22348-95-4

    Molecular formula
    C9H16O3

    SMILES
    CCCCCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.51%
    Green 55.71%
    Fatty 48.89%
    Caramellic 45.22%
    Winey 44.84%
    Waxy 43.78%
    Cheesy 40.92%
    Pineapple 39.7%
    Sweet 37.44%
    Oily 33.45%

     

    Flavor
    Fruity 78.36%
    Cheese 42.74%
    Pineapple 42.55%
    Sweet 41.1%
    Fatty 38.78%
    Tropical 36.6%
    Green 35.62%
    Oily 32.0%
    Berry 31.58%
    Fruit 30.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.5 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point

    • 89.32 ˚C est.

  • Synonyms

    • Methyl 3-oxooctanoate
    • Octanoic acid, 3-oxo-, methyl ester
    • EINECS 244-927-0
    • DTXSID6066783
    • RefChem:157528
    • DTXCID2036669
    • 244-927-0
    • YKLCWZMIZHQGFV-UHFFFAOYSA-N
    • 22348-95-4
    • methyl 3-KETOOCTANOATE
    • 3-oxo-octanoic acid methyl ester
    • MFCD00673472
    • methyl hexanoylacetate
    • 86LT7B2XX6
    • SCHEMBL3142044
    • AKOS006274772
    • DB-058033
    • CS-0450065
    • NS00027137
    • A11017
    • EN300-233981
    • 22348-95-4

  • Applications

    Methyl 3-oxooctanoate (CAS 22348-95-4) is a versatile beta-keto ester that primarily serves as an organic-synthesis intermediate. In industrial settings, it is used as a building block in pharmaceutical and agrochemical synthesis, enabling routes to carbonyl-containing frameworks through condensation and acylation reactions. It also finds use in polymer chemistry as a precursor for functionalized monomers and as a malonate-type coupling partner in step-growth polymerizations. In fragrance and flavor research it may be explored as a precursor to aroma compounds, and in laboratory work it is used as a reactive substrate for method development and analytical studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1207.48
    methanol 1736.55
    isopropanol 835.37
    water 1.29
    ethyl acetate 417.75
    n-propanol 609.74
    acetone 1228.51
    n-butanol 559.5
    acetonitrile 541.48
    DMF 2083.14
    toluene 132.62
    isobutanol 440.8
    1,4-dioxane 970.7
    methyl acetate 436.52
    THF 1407.18
    2-butanone 524.06
    n-pentanol 307.83
    sec-butanol 441.15
    n-hexane 13.9
    ethylene glycol 370.9
    NMP 1271.29
    cyclohexane 27.2
    DMSO 2166.26
    n-butyl acetate 230.84
    n-octanol 91.09
    chloroform 1031.23
    n-propyl acetate 189.51
    acetic acid 1233.71
    dichloromethane 836.0
    cyclohexanone 867.41
    propylene glycol 603.25
    isopropyl acetate 243.87
    DMAc 1200.61
    2-ethoxyethanol 533.62
    isopentanol 443.69
    n-heptane 5.57
    ethyl formate 319.43
    1,2-dichloroethane 599.33
    n-hexanol 244.35
    2-methoxyethanol 1400.57
    isobutyl acetate 134.28
    tetrachloromethane 89.17
    n-pentyl acetate 108.21
    transcutol 1563.01
    n-heptanol 75.16
    ethylbenzene 77.77
    MIBK 246.11
    2-propoxyethanol 515.02
    tert-butanol 967.47
    MTBE 343.32
    2-butoxyethanol 215.03
    propionic acid 590.42
    o-xylene 103.1
    formic acid 448.55
    diethyl ether 239.94
    m-xylene 118.97
    p-xylene 105.8
    chlorobenzene 246.82
    dimethyl carbonate 149.69
    n-octane 2.69
    formamide 576.1
    cyclopentanone 1039.87
    2-pentanone 428.57
    anisole 232.77
    cyclopentyl methyl ether 427.49
    gamma-butyrolactone 1118.87
    1-methoxy-2-propanol 921.35
    pyridine 598.65
    3-pentanone 238.43
    furfural 906.53
    n-dodecane 3.34
    diethylene glycol 562.82
    diisopropyl ether 58.91
    tert-amyl alcohol 541.82
    acetylacetone 581.51
    n-hexadecane 3.93
    acetophenone 232.04
    methyl propionate 335.27
    isopentyl acetate 224.66
    trichloroethylene 1213.1
    n-nonanol 75.78
    cyclohexanol 489.88
    benzyl alcohol 268.45
    2-ethylhexanol 113.59
    isooctanol 64.93
    dipropyl ether 83.74
    1,2-dichlorobenzene 232.15
    ethyl lactate 146.63
    propylene carbonate 511.51
    n-methylformamide 775.83
    2-pentanol 268.05
    n-pentane 10.0
    1-propoxy-2-propanol 322.44
    1-methoxy-2-propyl acetate 298.93
    2-(2-methoxypropoxy) propanol 301.9
    mesitylene 68.56
    ε-caprolactone 603.56
    p-cymene 47.2
    epichlorohydrin 1149.2
    1,1,1-trichloroethane 511.2
    2-aminoethanol 617.14
    morpholine-4-carbaldehyde 1083.68
    sulfolane 1448.03
    2,2,4-trimethylpentane 9.94
    2-methyltetrahydrofuran 762.65
    n-hexyl acetate 202.12
    isooctane 8.14
    2-(2-butoxyethoxy)ethanol 407.25
    sec-butyl acetate 133.39
    tert-butyl acetate 307.27
    decalin 18.75
    glycerin 700.94
    diglyme 719.57
    acrylic acid 544.84
    isopropyl myristate 66.36
    n-butyric acid 731.42
    acetyl acetate 285.66
    di(2-ethylhexyl) phthalate 101.07
    ethyl propionate 174.09
    nitromethane 1479.11
    1,2-diethoxyethane 241.26
    benzonitrile 310.01
    trioctyl phosphate 62.5
    1-bromopropane 229.58
    gamma-valerolactone 1261.65
    n-decanol 53.57
    triethyl phosphate 84.24
    4-methyl-2-pentanol 141.65
    propionitrile 366.57
    vinylene carbonate 453.23
    1,1,2-trichlorotrifluoroethane 948.51
    DMS 207.37
    cumene 56.04
    2-octanol 52.51
    2-hexanone 236.66
    octyl acetate 90.21
    limonene 75.69
    1,2-dimethoxyethane 798.33
    ethyl orthosilicate 77.39
    tributyl phosphate 89.14
    diacetone alcohol 543.42
    N,N-dimethylaniline 157.38
    acrylonitrile 502.52
    aniline 315.1
    1,3-propanediol 833.21
    bromobenzene 238.99
    dibromomethane 505.57
    1,1,2,2-tetrachloroethane 1069.36
    2-methyl-cyclohexyl acetate 141.68
    tetrabutyl urea 122.23
    diisobutyl methanol 67.8
    2-phenylethanol 210.47
    styrene 106.98
    dioctyl adipate 133.82
    dimethyl sulfate 318.28
    ethyl butyrate 145.33
    methyl lactate 294.65
    butyl lactate 151.13
    diethyl carbonate 112.24
    propanediol butyl ether 324.75
    triethyl orthoformate 105.1
    p-tert-butyltoluene 48.54
    methyl 4-tert-butylbenzoate 197.49
    morpholine 1371.6
    tert-butylamine 399.72
    n-dodecanol 39.31
    dimethoxymethane 555.43
    ethylene carbonate 358.69
    cyrene 296.41
    2-ethoxyethyl acetate 205.07
    2-ethylhexyl acetate 152.71
    1,2,4-trichlorobenzene 309.53
    4-methylpyridine 576.2
    dibutyl ether 87.76
    2,6-dimethyl-4-heptanol 67.8
    DEF 525.58
    dimethyl isosorbide 451.52
    tetrachloroethylene 553.73
    eugenol 220.4
    triacetin 247.02
    span 80 250.99
    1,4-butanediol 265.28
    1,1-dichloroethane 590.16
    2-methyl-1-pentanol 254.21
    methyl formate 506.24
    2-methyl-1-butanol 352.91
    n-decane 5.27
    butyronitrile 424.93
    3,7-dimethyl-1-octanol 109.31
    1-chlorooctane 40.61
    1-chlorotetradecane 15.66
    n-nonane 4.76
    undecane 4.05
    tert-butylcyclohexane 17.47
    cyclooctane 6.1
    cyclopentanol 610.26
    tetrahydropyran 751.27
    tert-amyl methyl ether 218.54
    2,5,8-trioxanonane 501.29
    1-hexene 82.42
    2-isopropoxyethanol 305.63
    2,2,2-trifluoroethanol 300.7
    methyl butyrate 280.04

    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