Methyl 3-oxohexanoate

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  • Identifiers

    CAS number
    30414-54-1

    Molecular formula
    C7H12O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 95.85%
    Green 59.55%
    Caramellic 57.54%
    Sweet 51.14%
    Pineapple 48.2%
    Winey 47.54%
    Apple 45.83%
    Ethereal 37.79%
    Fermented 35.64%
    Tropical 35.19%

     

    Flavor
    Fruity 88.02%
    Sweet 56.79%
    Pineapple 53.24%
    Green 42.77%
    Fatty 42.06%
    Cheese 39.1%
    Berry 38.58%
    Apple 38.49%
    Tropical 38.18%
    Fruit 33.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.33 (weak base)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 71.62 ˚C est.

  • Synonyms

    • Methyl 3-oxohexanoate
    • 30414-54-1
    • Methyl butyrylacetate
    • Hexanoic acid, 3-oxo-, methyl ester
    • Methyl 3-oxocaproate
    • 3-Oxohexanoic Acid Methyl Ester
    • methyl 3-ketohexanoate
    • 3-oxo-hexanoic acid methyl ester
    • EINECS 250-185-9
    • MFCD00040995
    • 3-Ketohexanoic Acid Methyl Ester
    • DTXSID90184500
    • EC 250-185-9
    • T2JEP7CFU9
    • SCHEMBL647475
    • Butyrylacetic Acid Methyl Ester
    • DTXCID60106991
    • AKOS000120789
    • AC-7757
    • Caproic acid, beta-oxo-, methyl ester
    • CS-W005176
    • HY-W005176
    • BP-10847
    • DS-17874
    • SY017840
    • DB-047775
    • K0037
    • NS00001570
    • EN300-20856
    • F16755
    • F0001-0935
    • 250-185-9

  • Applications

    Methyl 3-oxohexanoate (CAS 30414-54-1) is primarily used as an organic synthesis intermediate. In industry, it serves as a building block for beta-dicarbonyl compounds and related heterocycles, supporting the preparation of pharmaceutical and agrochemical intermediates. It is also encountered in fragrance and flavor chemistry as a precursor to odor-active esters and related aromatic compounds. In cosmetics and personal care, it may be employed in synthesis steps that introduce carbonyl functionalities or serve as a starting material for fragrance ingredients. Additionally, it can be used in polymer and materials chemistry as a precursor for specialty monomers or functionalized intermediates in industrial manufacturing. The exact applications depend on formulation and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1046.05
    methanol 1754.57
    isopropanol 857.31
    water 22.59
    ethyl acetate 278.22
    n-propanol 648.13
    acetone 796.84
    n-butanol 534.03
    acetonitrile 474.86
    DMF 1554.66
    toluene 85.76
    isobutanol 440.16
    1,4-dioxane 938.6
    methyl acetate 378.83
    THF 999.23
    2-butanone 346.51
    n-pentanol 267.61
    sec-butanol 497.84
    n-hexane 13.69
    ethylene glycol 510.76
    NMP 1163.63
    cyclohexane 31.43
    DMSO 941.1
    n-butyl acetate 109.06
    n-octanol 92.49
    chloroform 777.56
    n-propyl acetate 105.48
    acetic acid 1468.79
    dichloromethane 544.35
    cyclohexanone 544.9
    propylene glycol 602.87
    isopropyl acetate 156.28
    DMAc 1065.03
    2-ethoxyethanol 439.1
    isopentanol 368.31
    n-heptane 6.86
    ethyl formate 275.51
    1,2-dichloroethane 300.77
    n-hexanol 203.96
    2-methoxyethanol 1248.81
    isobutyl acetate 71.49
    tetrachloromethane 75.53
    n-pentyl acetate 74.46
    transcutol 721.21
    n-heptanol 71.34
    ethylbenzene 49.11
    MIBK 145.89
    2-propoxyethanol 427.16
    tert-butanol 885.39
    MTBE 270.55
    2-butoxyethanol 169.78
    propionic acid 642.55
    o-xylene 75.74
    formic acid 627.16
    diethyl ether 215.16
    m-xylene 75.69
    p-xylene 70.75
    chlorobenzene 164.48
    dimethyl carbonate 132.2
    n-octane 3.65
    formamide 599.6
    cyclopentanone 647.32
    2-pentanone 256.19
    anisole 155.84
    cyclopentyl methyl ether 295.59
    gamma-butyrolactone 804.31
    1-methoxy-2-propanol 737.27
    pyridine 395.22
    3-pentanone 167.27
    furfural 705.68
    n-dodecane 5.07
    diethylene glycol 493.2
    diisopropyl ether 45.27
    tert-amyl alcohol 502.32
    acetylacetone 333.9
    n-hexadecane 5.76
    acetophenone 155.64
    methyl propionate 255.51
    isopentyl acetate 107.47
    trichloroethylene 658.5
    n-nonanol 78.38
    cyclohexanol 467.2
    benzyl alcohol 195.81
    2-ethylhexanol 88.98
    isooctanol 58.75
    dipropyl ether 64.68
    1,2-dichlorobenzene 152.1
    ethyl lactate 114.04
    propylene carbonate 399.19
    n-methylformamide 700.92
    2-pentanol 251.31
    n-pentane 14.93
    1-propoxy-2-propanol 226.29
    1-methoxy-2-propyl acetate 163.63
    2-(2-methoxypropoxy) propanol 215.56
    mesitylene 49.24
    ε-caprolactone 454.52
    p-cymene 35.84
    epichlorohydrin 685.55
    1,1,1-trichloroethane 311.9
    2-aminoethanol 696.03
    morpholine-4-carbaldehyde 966.47
    sulfolane 844.56
    2,2,4-trimethylpentane 11.93
    2-methyltetrahydrofuran 572.59
    n-hexyl acetate 147.61
    isooctane 8.19
    2-(2-butoxyethoxy)ethanol 276.02
    sec-butyl acetate 79.33
    tert-butyl acetate 177.84
    decalin 17.01
    glycerin 734.67
    diglyme 435.9
    acrylic acid 611.13
    isopropyl myristate 52.57
    n-butyric acid 604.29
    acetyl acetate 217.84
    di(2-ethylhexyl) phthalate 81.62
    ethyl propionate 120.18
    nitromethane 1387.99
    1,2-diethoxyethane 129.76
    benzonitrile 213.27
    trioctyl phosphate 52.81
    1-bromopropane 143.87
    gamma-valerolactone 921.15
    n-decanol 55.85
    triethyl phosphate 62.71
    4-methyl-2-pentanol 122.76
    propionitrile 293.79
    vinylene carbonate 365.94
    1,1,2-trichlorotrifluoroethane 694.18
    DMS 147.65
    cumene 40.61
    2-octanol 53.17
    2-hexanone 124.97
    octyl acetate 73.9
    limonene 57.43
    1,2-dimethoxyethane 621.44
    ethyl orthosilicate 58.13
    tributyl phosphate 63.81
    diacetone alcohol 322.96
    N,N-dimethylaniline 117.15
    acrylonitrile 398.66
    aniline 229.69
    1,3-propanediol 835.66
    bromobenzene 139.41
    dibromomethane 316.87
    1,1,2,2-tetrachloroethane 575.79
    2-methyl-cyclohexyl acetate 95.18
    tetrabutyl urea 92.15
    diisobutyl methanol 55.48
    2-phenylethanol 145.43
    styrene 63.62
    dioctyl adipate 94.04
    dimethyl sulfate 244.04
    ethyl butyrate 86.57
    methyl lactate 243.14
    butyl lactate 98.1
    diethyl carbonate 77.33
    propanediol butyl ether 239.17
    triethyl orthoformate 73.23
    p-tert-butyltoluene 36.61
    methyl 4-tert-butylbenzoate 149.97
    morpholine 1113.76
    tert-butylamine 375.49
    n-dodecanol 41.69
    dimethoxymethane 467.31
    ethylene carbonate 297.61
    cyrene 236.05
    2-ethoxyethyl acetate 123.51
    2-ethylhexyl acetate 77.56
    1,2,4-trichlorobenzene 203.35
    4-methylpyridine 404.35
    dibutyl ether 63.61
    2,6-dimethyl-4-heptanol 55.48
    DEF 407.13
    dimethyl isosorbide 298.73
    tetrachloroethylene 331.7
    eugenol 164.95
    triacetin 170.41
    span 80 190.91
    1,4-butanediol 272.19
    1,1-dichloroethane 359.9
    2-methyl-1-pentanol 198.74
    methyl formate 484.87
    2-methyl-1-butanol 335.8
    n-decane 7.56
    butyronitrile 323.73
    3,7-dimethyl-1-octanol 88.2
    1-chlorooctane 38.21
    1-chlorotetradecane 17.26
    n-nonane 6.76
    undecane 6.0
    tert-butylcyclohexane 16.6
    cyclooctane 7.13
    cyclopentanol 591.96
    tetrahydropyran 566.72
    tert-amyl methyl ether 185.59
    2,5,8-trioxanonane 323.83
    1-hexene 60.74
    2-isopropoxyethanol 242.43
    2,2,2-trifluoroethanol 406.23
    methyl butyrate 176.62

    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