Methyl 4-oxohexanoate

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  • Identifiers

    CAS number
    2955-62-6

    Molecular formula
    C7H12O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.81%
    Caramellic 63.46%
    Green 50.9%
    Sweet 49.62%
    Winey 45.77%
    Ethereal 39.49%
    Pineapple 38.75%
    Buttery 38.61%
    Nutty 36.66%
    Apple 34.79%

     

    Flavor
    Fruity 84.1%
    Sweet 70.01%
    Pineapple 50.36%
    Green 42.32%
    Berry 41.28%
    Floral 39.29%
    Apple 37.56%
    Tropical 36.54%
    Fatty 35.73%
    Butter 34.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    7.97 (neutral)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 73.79 ˚C est.

  • Synonyms

    • Methyl 4-oxohexanoate
    • 2955-62-6
    • Hexanoic acid, 4-oxo-, methyl ester
    • Methyl homolevulinate
    • DTXSID70338089
    • RefChem:355824
    • DTXCID00289176
    • FOGHPENQGFYWSI-UHFFFAOYSA-N
    • MFCD00069010
    • methyl 4-oxo-hexanoate
    • SCHEMBL765093
    • 4-oxo-hexanoic acid methyl ester
    • AKOS010909587
    • AS-62083
    • DA-19978
    • SY270772
    • D92982
    • F843919
    • 2955-62-6

  • Applications

    Chemical name: Methyl 4-oxohexanoate; CAS 2955-62-6. It is a versatile synthetic intermediate used to prepare beta-keto esters and related compounds, serving as a building block for heterocycles and medicinal chemistry intermediates; may be used as a fragrance and flavor precursor in fragrance and flavor chemistry; used as a reactive building block in polymer and coating formulations to access specialty polyesters and resins; commonly employed in research and development for enolate chemistry and carbon–carbon bond-forming reactions such as Claisen condensations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 800.06
    methanol 1364.67
    isopropanol 604.97
    water 32.75
    ethyl acetate 600.53
    n-propanol 464.32
    acetone 910.3
    n-butanol 402.16
    acetonitrile 1251.95
    DMF 1353.47
    toluene 243.46
    isobutanol 360.99
    1,4-dioxane 1414.71
    methyl acetate 772.34
    THF 991.62
    2-butanone 601.75
    n-pentanol 270.73
    sec-butanol 428.46
    n-hexane 19.89
    ethylene glycol 181.59
    NMP 1353.29
    cyclohexane 40.41
    DMSO 1173.98
    n-butyl acetate 183.31
    n-octanol 92.54
    chloroform 1226.26
    n-propyl acetate 267.69
    acetic acid 1360.23
    dichloromethane 1395.39
    cyclohexanone 710.77
    propylene glycol 148.3
    isopropyl acetate 292.69
    DMAc 1608.94
    2-ethoxyethanol 607.8
    isopentanol 374.65
    n-heptane 9.94
    ethyl formate 556.38
    1,2-dichloroethane 676.91
    n-hexanol 135.04
    2-methoxyethanol 1048.22
    isobutyl acetate 148.01
    tetrachloromethane 163.84
    n-pentyl acetate 134.83
    transcutol 1244.95
    n-heptanol 78.36
    ethylbenzene 131.63
    MIBK 202.72
    2-propoxyethanol 337.95
    tert-butanol 758.57
    MTBE 506.54
    2-butoxyethanol 222.29
    propionic acid 542.47
    o-xylene 180.02
    formic acid 871.28
    diethyl ether 395.64
    m-xylene 128.28
    p-xylene 216.1
    chlorobenzene 343.48
    dimethyl carbonate 197.02
    n-octane 6.28
    formamide 1549.72
    cyclopentanone 785.99
    2-pentanone 341.34
    anisole 404.8
    cyclopentyl methyl ether 372.48
    gamma-butyrolactone 1082.26
    1-methoxy-2-propanol 524.97
    pyridine 1049.38
    3-pentanone 257.73
    furfural 1231.03
    n-dodecane 6.37
    diethylene glycol 318.78
    diisopropyl ether 78.38
    tert-amyl alcohol 545.85
    acetylacetone 531.69
    n-hexadecane 7.17
    acetophenone 365.12
    methyl propionate 386.21
    isopentyl acetate 177.89
    trichloroethylene 1426.01
    n-nonanol 82.3
    cyclohexanol 355.64
    benzyl alcohol 356.21
    2-ethylhexanol 85.39
    isooctanol 68.67
    dipropyl ether 86.39
    1,2-dichlorobenzene 311.17
    ethyl lactate 111.15
    propylene carbonate 514.21
    n-methylformamide 898.82
    2-pentanol 226.99
    n-pentane 21.25
    1-propoxy-2-propanol 174.29
    1-methoxy-2-propyl acetate 205.96
    2-(2-methoxypropoxy) propanol 262.48
    mesitylene 69.51
    ε-caprolactone 653.97
    p-cymene 54.94
    epichlorohydrin 1145.42
    1,1,1-trichloroethane 589.52
    2-aminoethanol 373.78
    morpholine-4-carbaldehyde 1292.61
    sulfolane 959.36
    2,2,4-trimethylpentane 18.71
    2-methyltetrahydrofuran 838.2
    n-hexyl acetate 205.68
    isooctane 8.75
    2-(2-butoxyethoxy)ethanol 337.63
    sec-butyl acetate 181.63
    tert-butyl acetate 283.7
    decalin 24.41
    glycerin 250.9
    diglyme 739.28
    acrylic acid 509.8
    isopropyl myristate 70.6
    n-butyric acid 625.92
    acetyl acetate 465.91
    di(2-ethylhexyl) phthalate 91.25
    ethyl propionate 240.73
    nitromethane 2441.14
    1,2-diethoxyethane 308.11
    benzonitrile 483.62
    trioctyl phosphate 48.81
    1-bromopropane 285.22
    gamma-valerolactone 1344.69
    n-decanol 56.31
    triethyl phosphate 99.2
    4-methyl-2-pentanol 128.11
    propionitrile 562.15
    vinylene carbonate 543.26
    1,1,2-trichlorotrifluoroethane 747.88
    DMS 210.44
    cumene 83.1
    2-octanol 55.76
    2-hexanone 237.63
    octyl acetate 90.09
    limonene 71.73
    1,2-dimethoxyethane 1029.63
    ethyl orthosilicate 98.75
    tributyl phosphate 75.88
    diacetone alcohol 332.18
    N,N-dimethylaniline 252.78
    acrylonitrile 799.49
    aniline 456.5
    1,3-propanediol 539.73
    bromobenzene 317.73
    dibromomethane 673.9
    1,1,2,2-tetrachloroethane 914.81
    2-methyl-cyclohexyl acetate 147.63
    tetrabutyl urea 102.52
    diisobutyl methanol 52.62
    2-phenylethanol 199.45
    styrene 192.42
    dioctyl adipate 131.33
    dimethyl sulfate 339.88
    ethyl butyrate 171.29
    methyl lactate 171.87
    butyl lactate 106.14
    diethyl carbonate 140.18
    propanediol butyl ether 186.9
    triethyl orthoformate 122.94
    p-tert-butyltoluene 50.85
    methyl 4-tert-butylbenzoate 202.49
    morpholine 1501.51
    tert-butylamine 421.06
    n-dodecanol 40.37
    dimethoxymethane 538.55
    ethylene carbonate 415.79
    cyrene 254.19
    2-ethoxyethyl acetate 241.7
    2-ethylhexyl acetate 134.6
    1,2,4-trichlorobenzene 406.43
    4-methylpyridine 1033.63
    dibutyl ether 116.28
    2,6-dimethyl-4-heptanol 52.62
    DEF 599.08
    dimethyl isosorbide 420.17
    tetrachloroethylene 657.87
    eugenol 215.49
    triacetin 252.52
    span 80 178.09
    1,4-butanediol 183.08
    1,1-dichloroethane 645.42
    2-methyl-1-pentanol 266.46
    methyl formate 628.61
    2-methyl-1-butanol 328.71
    n-decane 10.79
    butyronitrile 510.4
    3,7-dimethyl-1-octanol 96.4
    1-chlorooctane 51.5
    1-chlorotetradecane 20.01
    n-nonane 9.86
    undecane 7.88
    tert-butylcyclohexane 21.7
    cyclooctane 10.21
    cyclopentanol 412.02
    tetrahydropyran 730.86
    tert-amyl methyl ether 335.16
    2,5,8-trioxanonane 496.52
    1-hexene 88.03
    2-isopropoxyethanol 351.58
    2,2,2-trifluoroethanol 488.01
    methyl butyrate 360.14

    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