Methyl 6-oxohexanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    6654-36-0

    Molecular formula
    C7H12O3

    SMILES
    COC(=O)CCCCC=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 90.44%
    Green 55.32%
    Ethereal 44.68%
    Sweet 43.34%
    Pineapple 42.34%
    Winey 38.12%
    Caramellic 37.83%
    Tropical 36.06%
    Apple 34.26%
    Fermented 32.33%

     

    Flavor
    Fruity 68.48%
    Sweet 49.29%
    Pineapple 45.28%
    Green 39.15%
    Ethereal 36.35%
    Fatty 36.12%
    Rum 34.36%
    Pungent 33.75%
    Fruit 33.71%
    Tropical 33.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    7.3 (neutral)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    216°C

    Flash point

    • 88.19 ˚C est.

  • Synonyms

    • Methyl 6-oxohexanoate
    • 6654-36-0
    • Methyl 5-formylvalerate
    • Hexanoic acid, 6-oxo-, methyl ester
    • 7X64TVR6UT
    • DTXSID80216723
    • RefChem:817093
    • DTXCID10139214
    • 229-678-8
    • Adipic semialdehyde methyl ester
    • Methyl adipaldehydate
    • MFCD00063422
    • 6-oxo-hexanoic acid methyl ester
    • 5-Carbomethoxy-1-pentanal
    • EINECS 229-678-8
    • Methyl6-oxohexanoate
    • methyl 6-oxo-hexanoate
    • methyl 5-formylpentanoate
    • SCHEMBL272758
    • SCHEMBL893048
    • SCHEMBL4652124
    • AKOS022184302
    • Adipic semialdehyde methyl ester, >=95%
    • DA-19193
    • DS-18212
    • SY042645
    • NS00036048
    • EN300-51945
    • C76096
    • 6654-36-0

  • Applications

    Methyl 6-oxohexanoate (CAS 6654-36-0) is a common intermediate in the synthesis of fragrance and flavor compounds, used as a building block to assemble odorant motifs. It also functions as a precursor for polyesters and specialty polymers relevant to plastics and coatings. In addition, the compound is evaluated as an intermediate in pharmaceutical synthesis and is used in cosmetic/personal care formulations as a fragrance intermediate. It can serve as a precursor for coatings and ink resins, depending on formulation and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 450.5
    methanol 959.42
    isopropanol 300.52
    water 7.96
    ethyl acetate 189.23
    n-propanol 271.99
    acetone 390.2
    n-butanol 214.31
    acetonitrile 476.71
    DMF 726.56
    toluene 77.07
    isobutanol 178.12
    1,4-dioxane 552.98
    methyl acetate 265.09
    THF 406.04
    2-butanone 256.4
    n-pentanol 164.46
    sec-butanol 195.87
    n-hexane 7.92
    ethylene glycol 151.21
    NMP 502.97
    cyclohexane 15.72
    DMSO 698.69
    n-butyl acetate 98.95
    n-octanol 61.9
    chloroform 618.11
    n-propyl acetate 119.23
    acetic acid 809.93
    dichloromethane 627.96
    cyclohexanone 334.47
    propylene glycol 138.25
    isopropyl acetate 95.83
    DMAc 553.35
    2-ethoxyethanol 349.12
    isopentanol 176.15
    n-heptane 5.19
    ethyl formate 235.9
    1,2-dichloroethane 319.96
    n-hexanol 105.81
    2-methoxyethanol 622.46
    isobutyl acetate 72.86
    tetrachloromethane 66.11
    n-pentyl acetate 67.54
    transcutol 573.86
    n-heptanol 50.01
    ethylbenzene 47.66
    MIBK 96.82
    2-propoxyethanol 228.74
    tert-butanol 363.23
    MTBE 150.7
    2-butoxyethanol 122.08
    propionic acid 352.23
    o-xylene 65.21
    formic acid 467.46
    diethyl ether 126.3
    m-xylene 53.0
    p-xylene 74.3
    chlorobenzene 159.91
    dimethyl carbonate 63.96
    n-octane 3.66
    formamide 499.05
    cyclopentanone 367.61
    2-pentanone 153.72
    anisole 138.63
    cyclopentyl methyl ether 136.11
    gamma-butyrolactone 482.94
    1-methoxy-2-propanol 311.3
    pyridine 427.71
    3-pentanone 110.91
    furfural 535.83
    n-dodecane 4.4
    diethylene glycol 259.68
    diisopropyl ether 25.85
    tert-amyl alcohol 250.33
    acetylacetone 196.15
    n-hexadecane 4.95
    acetophenone 150.09
    methyl propionate 146.58
    isopentyl acetate 94.48
    trichloroethylene 658.32
    n-nonanol 52.48
    cyclohexanol 182.71
    benzyl alcohol 169.4
    2-ethylhexanol 62.35
    isooctanol 42.7
    dipropyl ether 45.26
    1,2-dichlorobenzene 149.61
    ethyl lactate 83.62
    propylene carbonate 229.91
    n-methylformamide 504.24
    2-pentanol 107.57
    n-pentane 7.05
    1-propoxy-2-propanol 128.42
    1-methoxy-2-propyl acetate 100.52
    2-(2-methoxypropoxy) propanol 144.9
    mesitylene 34.96
    ε-caprolactone 290.08
    p-cymene 30.07
    epichlorohydrin 458.19
    1,1,1-trichloroethane 253.44
    2-aminoethanol 255.14
    morpholine-4-carbaldehyde 507.53
    sulfolane 507.87
    2,2,4-trimethylpentane 7.67
    2-methyltetrahydrofuran 289.67
    n-hexyl acetate 102.2
    isooctane 4.77
    2-(2-butoxyethoxy)ethanol 185.6
    sec-butyl acetate 72.97
    tert-butyl acetate 110.41
    decalin 11.51
    glycerin 231.48
    diglyme 332.27
    acrylic acid 362.33
    isopropyl myristate 39.28
    n-butyric acid 372.19
    acetyl acetate 148.54
    di(2-ethylhexyl) phthalate 56.87
    ethyl propionate 99.06
    nitromethane 1032.91
    1,2-diethoxyethane 133.36
    benzonitrile 222.6
    trioctyl phosphate 36.58
    1-bromopropane 141.16
    gamma-valerolactone 526.83
    n-decanol 38.19
    triethyl phosphate 52.26
    4-methyl-2-pentanol 62.21
    propionitrile 275.55
    vinylene carbonate 263.05
    1,1,2-trichlorotrifluoroethane 425.27
    DMS 96.21
    cumene 36.95
    2-octanol 36.96
    2-hexanone 123.58
    octyl acetate 52.36
    limonene 42.09
    1,2-dimethoxyethane 439.7
    ethyl orthosilicate 48.32
    tributyl phosphate 48.56
    diacetone alcohol 169.09
    N,N-dimethylaniline 101.95
    acrylonitrile 423.48
    aniline 164.27
    1,3-propanediol 332.12
    bromobenzene 140.97
    dibromomethane 349.11
    1,1,2,2-tetrachloroethane 467.5
    2-methyl-cyclohexyl acetate 77.86
    tetrabutyl urea 65.9
    diisobutyl methanol 39.56
    2-phenylethanol 105.78
    styrene 70.49
    dioctyl adipate 71.97
    dimethyl sulfate 137.52
    ethyl butyrate 81.13
    methyl lactate 115.91
    butyl lactate 75.73
    diethyl carbonate 66.39
    propanediol butyl ether 143.1
    triethyl orthoformate 60.85
    p-tert-butyltoluene 28.4
    methyl 4-tert-butylbenzoate 112.58
    morpholine 591.09
    tert-butylamine 168.75
    n-dodecanol 29.23
    dimethoxymethane 218.28
    ethylene carbonate 188.47
    cyrene 162.9
    2-ethoxyethyl acetate 109.66
    2-ethylhexyl acetate 69.1
    1,2,4-trichlorobenzene 177.49
    4-methylpyridine 346.98
    dibutyl ether 55.16
    2,6-dimethyl-4-heptanol 39.56
    DEF 259.9
    dimethyl isosorbide 196.42
    tetrachloroethylene 349.41
    eugenol 128.01
    triacetin 126.19
    span 80 123.27
    1,4-butanediol 146.91
    1,1-dichloroethane 309.09
    2-methyl-1-pentanol 137.89
    methyl formate 343.64
    2-methyl-1-butanol 155.56
    n-decane 6.92
    butyronitrile 252.44
    3,7-dimethyl-1-octanol 62.67
    1-chlorooctane 32.16
    1-chlorotetradecane 13.97
    n-nonane 6.22
    undecane 5.35
    tert-butylcyclohexane 11.31
    cyclooctane 4.26
    cyclopentanol 218.11
    tetrahydropyran 324.15
    tert-amyl methyl ether 107.23
    2,5,8-trioxanonane 239.51
    1-hexene 43.98
    2-isopropoxyethanol 188.91
    2,2,2-trifluoroethanol 248.24
    methyl butyrate 165.67

    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