Methyl 3-oxo-6-octenoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    110874-83-4

    Molecular formula
    C9H14O3

    SMILES
    C/C=C/CCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.46%
    Green 73.46%
    Sweet 49.82%
    Pineapple 47.33%
    Tropical 42.08%
    Caramellic 40.49%
    Waxy 38.6%
    Floral 36.43%
    Winey 35.17%
    Fatty 30.18%

     

    Flavor
    Fruity 60.7%
    Tropical 31.1%
    Floral 29.97%
    Cheese 26.39%
    Oily 25.24%
    Fatty 24.69%
    Green 22.51%
    Pineapple 22.46%
    Cucumber skin 19.42%
    Pear skin 19.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.56 (weak base)

    Molecular weight
    170.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    231°C

    Flash point

    • 96.93 ˚C est.

  • Synonyms

    • METHYL 3-OXO-6-OCTENOATE
    • 110874-83-4
    • methyl (E)-3-oxooct-6-enoate
    • Methyl 3-oxooct-6-enoate
    • Methyl 3-oxo-6-octenoate, predominantly trans
    • (E)-3-oxo-6-octenoic acid methyl ester
    • starbld0003795
    • SCHEMBL4998008
    • 62344-14-3
    • DB-187585
    • Methyl 3-oxo-6-octenoate, predominantly trans, 97%
    • 110874-83-4

  • Applications

    Methyl 3-oxo-6-octenoate is primarily used as an organic synthesis intermediate. In perfumery and flavor chemistry it serves as a building block for subsequent transformations to aroma compounds. In cosmetics and personal care it functions as a fragrance precursor in product formulations. In polymers and coatings, as well as inks, it can act as a reactive intermediate or functional monomer for specialty polymers and surface coatings. In pharmaceutical synthesis it is explored as a building block for more complex molecules. In industrial manufacturing it provides a versatile starting material for various organic transformations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 465.52
    methanol 587.94
    isopropanol 374.61
    water 2.34
    ethyl acetate 165.97
    n-propanol 254.91
    acetone 481.95
    n-butanol 225.07
    acetonitrile 250.56
    DMF 1033.94
    toluene 65.1
    isobutanol 190.4
    1,4-dioxane 538.54
    methyl acetate 218.09
    THF 618.16
    2-butanone 215.45
    n-pentanol 132.94
    sec-butanol 207.95
    n-hexane 6.49
    ethylene glycol 193.9
    NMP 660.5
    cyclohexane 12.04
    DMSO 982.48
    n-butyl acetate 77.36
    n-octanol 50.77
    chloroform 476.95
    n-propyl acetate 75.73
    acetic acid 467.45
    dichloromethane 369.04
    cyclohexanone 295.2
    propylene glycol 325.06
    isopropyl acetate 95.09
    DMAc 860.88
    2-ethoxyethanol 290.15
    isopentanol 184.99
    n-heptane 3.3
    ethyl formate 129.84
    1,2-dichloroethane 217.02
    n-hexanol 98.99
    2-methoxyethanol 703.82
    isobutyl acetate 53.35
    tetrachloromethane 37.13
    n-pentyl acetate 46.38
    transcutol 733.79
    n-heptanol 36.69
    ethylbenzene 40.27
    MIBK 105.2
    2-propoxyethanol 239.38
    tert-butanol 467.57
    MTBE 158.86
    2-butoxyethanol 102.59
    propionic acid 256.89
    o-xylene 55.15
    formic acid 199.89
    diethyl ether 112.14
    m-xylene 57.93
    p-xylene 54.71
    chlorobenzene 105.36
    dimethyl carbonate 86.67
    n-octane 1.82
    formamide 268.08
    cyclopentanone 391.84
    2-pentanone 161.07
    anisole 134.89
    cyclopentyl methyl ether 178.14
    gamma-butyrolactone 443.76
    1-methoxy-2-propanol 448.67
    pyridine 255.14
    3-pentanone 103.77
    furfural 387.23
    n-dodecane 2.64
    diethylene glycol 294.42
    diisopropyl ether 27.58
    tert-amyl alcohol 262.07
    acetylacetone 236.61
    n-hexadecane 3.04
    acetophenone 123.96
    methyl propionate 160.93
    isopentyl acetate 83.31
    trichloroethylene 454.43
    n-nonanol 44.5
    cyclohexanol 211.07
    benzyl alcohol 141.94
    2-ethylhexanol 55.04
    isooctanol 33.18
    dipropyl ether 41.35
    1,2-dichlorobenzene 103.73
    ethyl lactate 78.12
    propylene carbonate 211.98
    n-methylformamide 355.2
    2-pentanol 115.57
    n-pentane 5.41
    1-propoxy-2-propanol 150.14
    1-methoxy-2-propyl acetate 130.12
    2-(2-methoxypropoxy) propanol 172.47
    mesitylene 34.89
    ε-caprolactone 235.5
    p-cymene 26.07
    epichlorohydrin 443.93
    1,1,1-trichloroethane 201.5
    2-aminoethanol 298.57
    morpholine-4-carbaldehyde 607.62
    sulfolane 580.28
    2,2,4-trimethylpentane 6.2
    2-methyltetrahydrofuran 321.41
    n-hexyl acetate 92.36
    isooctane 4.63
    2-(2-butoxyethoxy)ethanol 210.55
    sec-butyl acetate 57.82
    tert-butyl acetate 129.44
    decalin 10.56
    glycerin 388.71
    diglyme 355.1
    acrylic acid 242.12
    isopropyl myristate 36.2
    n-butyric acid 257.12
    acetyl acetate 123.18
    di(2-ethylhexyl) phthalate 54.92
    ethyl propionate 79.85
    nitromethane 647.86
    1,2-diethoxyethane 116.35
    benzonitrile 141.0
    trioctyl phosphate 33.24
    1-bromopropane 93.07
    gamma-valerolactone 527.22
    n-decanol 33.53
    triethyl phosphate 48.57
    4-methyl-2-pentanol 67.0
    propionitrile 160.35
    vinylene carbonate 195.86
    1,1,2-trichlorotrifluoroethane 449.45
    DMS 110.52
    cumene 32.25
    2-octanol 27.11
    2-hexanone 92.72
    octyl acetate 48.1
    limonene 38.22
    1,2-dimethoxyethane 402.89
    ethyl orthosilicate 44.67
    tributyl phosphate 46.01
    diacetone alcohol 244.56
    N,N-dimethylaniline 102.0
    acrylonitrile 224.66
    aniline 161.77
    1,3-propanediol 374.69
    bromobenzene 98.22
    dibromomethane 217.17
    1,1,2,2-tetrachloroethane 425.83
    2-methyl-cyclohexyl acetate 71.59
    tetrabutyl urea 67.91
    diisobutyl methanol 35.22
    2-phenylethanol 101.27
    styrene 53.72
    dioctyl adipate 69.01
    dimethyl sulfate 191.08
    ethyl butyrate 64.2
    methyl lactate 157.24
    butyl lactate 66.24
    diethyl carbonate 55.8
    propanediol butyl ether 158.29
    triethyl orthoformate 53.47
    p-tert-butyltoluene 27.2
    methyl 4-tert-butylbenzoate 110.5
    morpholine 644.42
    tert-butylamine 197.24
    n-dodecanol 25.53
    dimethoxymethane 313.48
    ethylene carbonate 147.98
    cyrene 177.11
    2-ethoxyethyl acetate 91.26
    2-ethylhexyl acetate 59.95
    1,2,4-trichlorobenzene 143.49
    4-methylpyridine 260.65
    dibutyl ether 44.83
    2,6-dimethyl-4-heptanol 35.22
    DEF 236.06
    dimethyl isosorbide 245.24
    tetrachloroethylene 210.56
    eugenol 119.04
    triacetin 129.11
    span 80 130.88
    1,4-butanediol 131.89
    1,1-dichloroethane 239.33
    2-methyl-1-pentanol 116.96
    methyl formate 242.68
    2-methyl-1-butanol 156.16
    n-decane 3.93
    butyronitrile 169.26
    3,7-dimethyl-1-octanol 57.58
    1-chlorooctane 22.56
    1-chlorotetradecane 10.58
    n-nonane 3.44
    undecane 3.16
    tert-butylcyclohexane 10.79
    cyclooctane 3.34
    cyclopentanol 262.59
    tetrahydropyran 304.12
    tert-amyl methyl ether 105.18
    2,5,8-trioxanonane 280.85
    1-hexene 33.81
    2-isopropoxyethanol 166.0
    2,2,2-trifluoroethanol 147.32
    methyl butyrate 115.51

    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