Methyl 7-oxoheptanoate

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  • Identifiers

    CAS number
    35376-00-2

    Molecular formula
    C8H14O3

    SMILES
    COC(=O)CCCCCC=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 88.92%
    Green 54.07%
    Sweet 46.1%
    Pineapple 43.44%
    Ethereal 38.04%
    Winey 36.79%
    Fatty 36.38%
    Tropical 36.2%
    Fresh 33.8%
    Caramellic 33.64%

     

    Flavor
    Fruity 72.68%
    Sweet 49.92%
    Green 47.22%
    Pineapple 45.55%
    Fatty 38.51%
    Waxy 37.6%
    Fresh 36.51%
    Tropical 35.81%
    Fruit 35.16%
    Apple 33.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.44 (neutral)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    230°C

    Flash point

    • 91.18 ˚C est.

  • Synonyms

    • Methyl 7-oxoheptanoate
    • 35376-00-2
    • EINECS 252-535-6
    • Heptanoic acid, 7-oxo-, methyl ester
    • DTXSID70188864
    • RefChem:817519
    • DTXCID30111355
    • 252-535-6
    • Heptanoic acid, 7-oxo-,methyl ester
    • 7-oxoheptanoic acid methyl ester
    • MFCD00055616
    • 7-oxo-heptanoic acid methyl ester
    • methyl 7-ketoheptanoate
    • methyl 6-formylhexanoate
    • methyl-6-formylhexanoate
    • 7-oxoheptanoicacidmethylester
    • SCHEMBL1829422
    • SCHEMBL4287025
    • KBA37600
    • AKOS006272656
    • GS-0701
    • DA-42653
    • SY286798
    • NS00029840
    • A51072
    • EN300-138044
    • 35376-00-2

  • Applications

    Methyl 7-oxoheptanoate (CAS 35376-00-2) is primarily used as a synthetic intermediate in organic synthesis, serving as a versatile building block for keto-ester chemistry. In perfumery and flavor applications, it is evaluated as a precursor to fragrance and aroma compounds and may contribute to specific odor profiles when transformed further. In cosmetics/personal care, it can be encountered as a reactive intermediate in the synthesis of fragrance ingredients or functional additives. In industrial manufacturing, it may be used to prepare specialty polymers, plasticizers, or resin-modifying compounds through subsequent transformations. It is also used as an intermediate in pharmaceutical and agrochemical synthesis, where the keto-ester framework is converted to more advanced compounds. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 695.73
    methanol 1316.52
    isopropanol 386.25
    water 2.92
    ethyl acetate 452.51
    n-propanol 321.97
    acetone 746.64
    n-butanol 268.06
    acetonitrile 595.26
    DMF 878.39
    toluene 109.06
    isobutanol 204.25
    1,4-dioxane 809.41
    methyl acetate 420.91
    THF 787.47
    2-butanone 351.42
    n-pentanol 191.28
    sec-butanol 214.22
    n-hexane 6.19
    ethylene glycol 169.68
    NMP 681.84
    cyclohexane 13.68
    DMSO 1216.12
    n-butyl acetate 202.75
    n-octanol 73.26
    chloroform 636.67
    n-propyl acetate 220.14
    acetic acid 1164.01
    dichloromethane 801.41
    cyclohexanone 572.21
    propylene glycol 166.7
    isopropyl acetate 222.75
    DMAc 587.92
    2-ethoxyethanol 435.79
    isopentanol 208.76
    n-heptane 6.01
    ethyl formate 342.71
    1,2-dichloroethane 424.13
    n-hexanol 139.52
    2-methoxyethanol 866.74
    isobutyl acetate 128.2
    tetrachloromethane 53.81
    n-pentyl acetate 121.88
    transcutol 1182.6
    n-heptanol 61.81
    ethylbenzene 57.53
    MIBK 157.05
    2-propoxyethanol 311.36
    tert-butanol 477.78
    MTBE 193.66
    2-butoxyethanol 169.95
    propionic acid 458.44
    o-xylene 79.77
    formic acid 504.26
    diethyl ether 181.53
    m-xylene 76.88
    p-xylene 89.94
    chlorobenzene 208.11
    dimethyl carbonate 105.41
    n-octane 3.88
    formamide 684.51
    cyclopentanone 675.51
    2-pentanone 277.93
    anisole 172.29
    cyclopentyl methyl ether 249.26
    gamma-butyrolactone 912.27
    1-methoxy-2-propanol 449.9
    pyridine 577.43
    3-pentanone 157.74
    furfural 779.76
    n-dodecane 4.95
    diethylene glycol 326.54
    diisopropyl ether 39.54
    tert-amyl alcohol 275.0
    acetylacetone 387.26
    n-hexadecane 5.6
    acetophenone 189.35
    methyl propionate 249.95
    isopentyl acetate 175.5
    trichloroethylene 875.45
    n-nonanol 62.39
    cyclohexanol 245.51
    benzyl alcohol 195.59
    2-ethylhexanol 78.65
    isooctanol 54.22
    dipropyl ether 74.66
    1,2-dichlorobenzene 181.14
    ethyl lactate 113.66
    propylene carbonate 404.01
    n-methylformamide 639.3
    2-pentanol 134.08
    n-pentane 5.38
    1-propoxy-2-propanol 202.74
    1-methoxy-2-propyl acetate 204.19
    2-(2-methoxypropoxy) propanol 198.07
    mesitylene 47.14
    ε-caprolactone 501.85
    p-cymene 39.45
    epichlorohydrin 810.82
    1,1,1-trichloroethane 305.22
    2-aminoethanol 300.67
    morpholine-4-carbaldehyde 695.17
    sulfolane 875.91
    2,2,4-trimethylpentane 6.76
    2-methyltetrahydrofuran 495.17
    n-hexyl acetate 174.24
    isooctane 5.22
    2-(2-butoxyethoxy)ethanol 279.56
    sec-butyl acetate 133.46
    tert-butyl acetate 218.73
    decalin 12.2
    glycerin 277.49
    diglyme 531.86
    acrylic acid 437.84
    isopropyl myristate 58.72
    n-butyric acid 583.9
    acetyl acetate 305.22
    di(2-ethylhexyl) phthalate 74.27
    ethyl propionate 182.01
    nitromethane 1664.4
    1,2-diethoxyethane 256.97
    benzonitrile 263.19
    trioctyl phosphate 50.64
    1-bromopropane 159.09
    gamma-valerolactone 897.83
    n-decanol 45.46
    triethyl phosphate 74.17
    4-methyl-2-pentanol 81.51
    propionitrile 324.68
    vinylene carbonate 391.15
    1,1,2-trichlorotrifluoroethane 544.48
    DMS 170.35
    cumene 42.15
    2-octanol 44.98
    2-hexanone 189.23
    octyl acetate 78.52
    limonene 57.19
    1,2-dimethoxyethane 574.68
    ethyl orthosilicate 67.81
    tributyl phosphate 72.3
    diacetone alcohol 280.43
    N,N-dimethylaniline 111.73
    acrylonitrile 532.12
    aniline 212.21
    1,3-propanediol 426.22
    bromobenzene 192.83
    dibromomethane 414.56
    1,1,2,2-tetrachloroethane 594.22
    2-methyl-cyclohexyl acetate 118.35
    tetrabutyl urea 93.94
    diisobutyl methanol 52.91
    2-phenylethanol 140.06
    styrene 87.17
    dioctyl adipate 109.91
    dimethyl sulfate 187.64
    ethyl butyrate 149.91
    methyl lactate 161.6
    butyl lactate 120.78
    diethyl carbonate 109.78
    propanediol butyl ether 198.9
    triethyl orthoformate 100.06
    p-tert-butyltoluene 36.88
    methyl 4-tert-butylbenzoate 151.13
    morpholine 890.73
    tert-butylamine 202.63
    n-dodecanol 34.98
    dimethoxymethane 353.97
    ethylene carbonate 314.84
    cyrene 201.47
    2-ethoxyethyl acetate 209.77
    2-ethylhexyl acetate 124.29
    1,2,4-trichlorobenzene 219.73
    4-methylpyridine 485.04
    dibutyl ether 90.05
    2,6-dimethyl-4-heptanol 52.91
    DEF 373.17
    dimethyl isosorbide 314.17
    tetrachloroethylene 392.68
    eugenol 165.75
    triacetin 222.64
    span 80 172.11
    1,4-butanediol 154.59
    1,1-dichloroethane 386.53
    2-methyl-1-pentanol 155.15
    methyl formate 435.62
    2-methyl-1-butanol 171.73
    n-decane 7.47
    butyronitrile 343.88
    3,7-dimethyl-1-octanol 76.65
    1-chlorooctane 39.98
    1-chlorotetradecane 17.11
    n-nonane 6.63
    undecane 5.91
    tert-butylcyclohexane 11.36
    cyclooctane 4.21
    cyclopentanol 293.28
    tetrahydropyran 491.34
    tert-amyl methyl ether 132.91
    2,5,8-trioxanonane 370.83
    1-hexene 43.48
    2-isopropoxyethanol 234.85
    2,2,2-trifluoroethanol 274.66
    methyl butyrate 285.57

    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