Methyl 5-oxohexanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    13984-50-4

    Molecular formula
    C7H12O3

    SMILES
    CC(=O)CCCC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.25%
    Caramellic 61.06%
    Green 57.49%
    Sweet 54.14%
    Winey 45.68%
    Apple 44.24%
    Ethereal 40.03%
    Pineapple 38.38%
    Tropical 37.56%
    Burnt 33.53%

     

    Flavor
    Fruity 88.11%
    Sweet 67.55%
    Pineapple 56.0%
    Apple 42.65%
    Green 40.55%
    Fruit 38.47%
    Banana 36.12%
    Berry 36.02%
    Tropical 35.16%
    Fresh 34.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    8.12 (weak base)

    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

    • 76.48 ˚C est.

  • Synonyms

    • Methyl 5-oxohexanoate
    • 13984-50-4
    • Hexanoic acid, 5-oxo-, methyl ester
    • Methyl 4-acetylbutyrate
    • 5-Oxohexanoic acid methyl ester
    • EINECS 237-775-1
    • DTXSID1065687
    • Methyl ester of 5-oxohexanoic acid
    • 5-OXOCAPROIC ACID METHYU ESTER
    • RefChem:157703
    • DTXCID9034529
    • 237-775-1
    • AVVPOKSKJSJVIX-UHFFFAOYSA-N
    • InChI=1/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H
    • MFCD00038507
    • Methyl5-Oxohexanoate-1,4,5-13C3
    • Methyl5-oxohexanoate
    • methyl 5-oxocaproate
    • methyl 5-oxo-hexanoate
    • methyl-4-acetylbutyrate
    • 5-carbomethoxy-2-pentanal
    • SCHEMBL437127
    • SCHEMBL28333574
    • Hexanoic acid,5-oxo-,methyl ester
    • ALBB-028838
    • AC8283
    • AKOS023540887
    • DA-32281
    • SY113736
    • 4-oxopentane-1-carboxylic acid methyl ester
    • CS-0090564
    • NS00024519
    • EN300-6989119
    • F604750
    • Q63391942
    • 13984-50-4

  • Applications

    Methyl 5-oxohexanoate (CAS 13984-50-4) is a versatile beta-keto ester used mainly as a building block in organic synthesis, enabling C-C bond formation and routes to pharmaceutical and fine-chemical intermediates via enolate chemistry; it is commonly evaluated as a fragrance intermediate and odor precursor for perfumery and flavor applications; in polymer and materials chemistry it can serve as a functional monomer or chain extender to introduce beta-keto ester motifs into polyesters and resins; it supports heterocycle synthesis, enabling routes to pyranone and related scaffolds; and in research settings it is used for method development and as a synthetic intermediate in drug discovery and specialty-chemical programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1398.82
    methanol 2347.74
    isopropanol 983.89
    water 145.73
    ethyl acetate 737.86
    n-propanol 865.91
    acetone 2468.88
    n-butanol 636.75
    acetonitrile 1415.54
    DMF 4805.06
    toluene 193.66
    isobutanol 628.09
    1,4-dioxane 1163.12
    methyl acetate 993.23
    THF 1705.73
    2-butanone 1213.08
    n-pentanol 389.26
    sec-butanol 739.1
    n-hexane 30.54
    ethylene glycol 613.5
    NMP 4340.09
    cyclohexane 30.53
    DMSO 3313.89
    n-butyl acetate 220.39
    n-octanol 103.53
    chloroform 1128.98
    n-propyl acetate 312.91
    acetic acid 4638.05
    dichloromethane 1122.98
    cyclohexanone 1350.09
    propylene glycol 694.8
    isopropyl acetate 362.26
    DMAc 3379.39
    2-ethoxyethanol 1003.67
    isopentanol 498.66
    n-heptane 8.28
    ethyl formate 698.48
    1,2-dichloroethane 734.04
    n-hexanol 183.03
    2-methoxyethanol 1951.11
    isobutyl acetate 168.32
    tetrachloromethane 146.48
    n-pentyl acetate 155.4
    transcutol 2173.7
    n-heptanol 72.81
    ethylbenzene 100.11
    MIBK 333.55
    2-propoxyethanol 481.3
    tert-butanol 1110.14
    MTBE 626.08
    2-butoxyethanol 230.76
    propionic acid 1614.9
    o-xylene 171.11
    formic acid 2806.82
    diethyl ether 483.67
    m-xylene 138.18
    p-xylene 157.1
    chlorobenzene 344.38
    dimethyl carbonate 416.62
    n-octane 3.55
    formamide 3764.2
    cyclopentanone 1986.84
    2-pentanone 763.71
    anisole 417.58
    cyclopentyl methyl ether 712.02
    gamma-butyrolactone 2491.07
    1-methoxy-2-propanol 1173.37
    pyridine 1056.56
    3-pentanone 526.0
    furfural 2211.18
    n-dodecane 3.55
    diethylene glycol 570.15
    diisopropyl ether 96.47
    tert-amyl alcohol 909.27
    acetylacetone 968.16
    n-hexadecane 4.09
    acetophenone 488.49
    methyl propionate 736.05
    isopentyl acetate 194.69
    trichloroethylene 1693.64
    n-nonanol 86.01
    cyclohexanol 612.24
    benzyl alcohol 440.78
    2-ethylhexanol 97.12
    isooctanol 61.07
    dipropyl ether 98.83
    1,2-dichlorobenzene 359.87
    ethyl lactate 221.93
    propylene carbonate 954.56
    n-methylformamide 2510.3
    2-pentanol 362.05
    n-pentane 27.03
    1-propoxy-2-propanol 270.98
    1-methoxy-2-propyl acetate 309.15
    2-(2-methoxypropoxy) propanol 346.01
    mesitylene 73.33
    ε-caprolactone 1266.45
    p-cymene 44.97
    epichlorohydrin 1770.72
    1,1,1-trichloroethane 577.45
    2-aminoethanol 964.08
    morpholine-4-carbaldehyde 2724.07
    sulfolane 2835.6
    2,2,4-trimethylpentane 22.72
    2-methyltetrahydrofuran 1258.61
    n-hexyl acetate 276.41
    isooctane 10.36
    2-(2-butoxyethoxy)ethanol 438.4
    sec-butyl acetate 211.16
    tert-butyl acetate 403.97
    decalin 21.08
    glycerin 1070.86
    diglyme 850.66
    acrylic acid 1770.72
    isopropyl myristate 73.49
    n-butyric acid 1274.43
    acetyl acetate 558.72
    di(2-ethylhexyl) phthalate 105.73
    ethyl propionate 312.73
    nitromethane 6188.64
    1,2-diethoxyethane 296.24
    benzonitrile 511.01
    trioctyl phosphate 60.21
    1-bromopropane 291.96
    gamma-valerolactone 2709.38
    n-decanol 55.46
    triethyl phosphate 110.08
    4-methyl-2-pentanol 154.74
    propionitrile 656.44
    vinylene carbonate 944.29
    1,1,2-trichlorotrifluoroethane 1697.68
    DMS 353.4
    cumene 71.27
    2-octanol 54.96
    2-hexanone 378.02
    octyl acetate 103.64
    limonene 75.18
    1,2-dimethoxyethane 1172.18
    ethyl orthosilicate 102.09
    tributyl phosphate 100.78
    diacetone alcohol 611.98
    N,N-dimethylaniline 280.56
    acrylonitrile 1085.46
    aniline 606.44
    1,3-propanediol 1040.54
    bromobenzene 252.4
    dibromomethane 572.18
    1,1,2,2-tetrachloroethane 1176.74
    2-methyl-cyclohexyl acetate 166.19
    tetrabutyl urea 136.46
    diisobutyl methanol 52.53
    2-phenylethanol 210.33
    styrene 147.28
    dioctyl adipate 157.43
    dimethyl sulfate 927.84
    ethyl butyrate 160.32
    methyl lactate 512.03
    butyl lactate 173.81
    diethyl carbonate 128.94
    propanediol butyl ether 361.74
    triethyl orthoformate 125.2
    p-tert-butyltoluene 42.82
    methyl 4-tert-butylbenzoate 272.4
    morpholine 1816.81
    tert-butylamine 535.95
    n-dodecanol 37.65
    dimethoxymethane 1122.24
    ethylene carbonate 660.07
    cyrene 472.93
    2-ethoxyethyl acetate 316.26
    2-ethylhexyl acetate 149.78
    1,2,4-trichlorobenzene 508.48
    4-methylpyridine 1136.69
    dibutyl ether 104.13
    2,6-dimethyl-4-heptanol 52.53
    DEF 1223.35
    dimethyl isosorbide 516.05
    tetrachloroethylene 791.08
    eugenol 259.23
    triacetin 411.4
    span 80 264.6
    1,4-butanediol 385.05
    1,1-dichloroethane 723.89
    2-methyl-1-pentanol 349.25
    methyl formate 1568.26
    2-methyl-1-butanol 542.08
    n-decane 6.73
    butyronitrile 551.29
    3,7-dimethyl-1-octanol 108.13
    1-chlorooctane 45.09
    1-chlorotetradecane 14.85
    n-nonane 6.21
    undecane 4.67
    tert-butylcyclohexane 20.28
    cyclooctane 8.46
    cyclopentanol 831.1
    tetrahydropyran 846.15
    tert-amyl methyl ether 482.08
    2,5,8-trioxanonane 551.38
    1-hexene 125.5
    2-isopropoxyethanol 504.86
    2,2,2-trifluoroethanol 1488.04
    methyl butyrate 474.22

    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