Methyl 3-ethylheptanoate

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  • Identifiers

    CAS number
    64226-53-5

    Molecular formula
    C10H20O2

    SMILES
    CCCCC(CC)CC(=O)OC

  • Odor profile

    Fragrance
    Fruity 90.1%
    Green 60.4%
    Fatty 53.07%
    Waxy 52.03%
    Oily 51.36%
    Winey 48.38%
    Floral 48.19%
    Herbal 47.86%
    Sweet 42.81%
    Apple 40.06%

     

    Flavor
    Fruity 59.73%
    Waxy 51.6%
    Green 48.79%
    Floral 47.91%
    Oily 44.1%
    Sweet 35.08%
    Tropical 34.3%
    Herbal 34.02%
    Soapy 33.57%
    Fresh 29.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.54 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point

    • 74.93 ˚C est.

  • Synonyms

    • METHYL 3-ETHYLHEPTANOATE
    • 64226-53-5
    • DTXSID00512390
    • SCHEMBL14022813
    • DTXCID60463197
    • ZYBYBYVTJKWBIJ-UHFFFAOYSA-N

  • Applications

    Methyl 3-ethylheptanoate (CAS 64226-53-5) is primarily used as a fragrance ingredient, contributing fruity notes in perfumery and in scented consumer products. It may also function as a flavor ester in select aroma- and taste-design applications. In cosmetics and personal care, it is employed as a fragrance component in products such as moisturizers, lotions, and soaps. In household products, it serves as an odorant to impart a fresh, fruity scent in cleaners, air fresheners, and detergents. Additionally, it can be used as an intermediate in the synthesis of fragrance- and flavor-related compounds in industrial manufacturing. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7419.0
    methanol 6871.43
    isopropanol 6823.58
    water 0.26
    ethyl acetate 4286.95
    n-propanol 6066.17
    acetone 7686.08
    n-butanol 4782.78
    acetonitrile 5205.98
    DMF 5974.78
    toluene 1889.29
    isobutanol 4306.54
    1,4-dioxane 5755.97
    methyl acetate 3459.97
    THF 6660.8
    2-butanone 5307.59
    n-pentanol 2975.28
    sec-butanol 5267.33
    n-hexane 587.4
    ethylene glycol 584.3
    NMP 3324.14
    cyclohexane 1050.9
    DMSO 5982.7
    n-butyl acetate 3099.37
    n-octanol 859.37
    chloroform 9283.25
    n-propyl acetate 2435.16
    acetic acid 3104.28
    dichloromethane 7889.84
    cyclohexanone 7162.17
    propylene glycol 1322.77
    isopropyl acetate 2146.13
    DMAc 2436.93
    2-ethoxyethanol 2354.39
    isopentanol 3670.15
    n-heptane 205.53
    ethyl formate 2650.42
    1,2-dichloroethane 5349.35
    n-hexanol 2796.29
    2-methoxyethanol 4514.66
    isobutyl acetate 1222.16
    tetrachloromethane 1474.06
    n-pentyl acetate 1437.48
    transcutol 5050.97
    n-heptanol 836.8
    ethylbenzene 898.31
    MIBK 1755.59
    2-propoxyethanol 2832.06
    tert-butanol 6319.2
    MTBE 4571.33
    2-butoxyethanol 1389.48
    propionic acid 3088.23
    o-xylene 959.19
    formic acid 643.78
    diethyl ether 4274.65
    m-xylene 1056.84
    p-xylene 1122.03
    chlorobenzene 2660.49
    dimethyl carbonate 553.42
    n-octane 85.5
    formamide 1057.88
    cyclopentanone 5967.81
    2-pentanone 4030.19
    anisole 1572.3
    cyclopentyl methyl ether 3317.1
    gamma-butyrolactone 5269.42
    1-methoxy-2-propanol 3237.78
    pyridine 5634.61
    3-pentanone 2285.59
    furfural 3800.37
    n-dodecane 53.38
    diethylene glycol 1448.62
    diisopropyl ether 915.82
    tert-amyl alcohol 4699.37
    acetylacetone 2735.93
    n-hexadecane 65.33
    acetophenone 1285.28
    methyl propionate 2428.05
    isopentyl acetate 2371.6
    trichloroethylene 8395.23
    n-nonanol 674.33
    cyclohexanol 4504.24
    benzyl alcohol 1443.61
    2-ethylhexanol 1347.64
    isooctanol 701.53
    dipropyl ether 1442.61
    1,2-dichlorobenzene 1888.46
    ethyl lactate 699.37
    propylene carbonate 2540.15
    n-methylformamide 3151.33
    2-pentanol 3163.42
    n-pentane 465.8
    1-propoxy-2-propanol 2142.26
    1-methoxy-2-propyl acetate 1726.03
    2-(2-methoxypropoxy) propanol 986.53
    mesitylene 607.17
    ε-caprolactone 4500.68
    p-cymene 465.5
    epichlorohydrin 6057.79
    1,1,1-trichloroethane 5436.28
    2-aminoethanol 1844.93
    morpholine-4-carbaldehyde 3136.14
    sulfolane 5139.37
    2,2,4-trimethylpentane 177.03
    2-methyltetrahydrofuran 6377.4
    n-hexyl acetate 1729.37
    isooctane 141.04
    2-(2-butoxyethoxy)ethanol 1514.6
    sec-butyl acetate 1373.38
    tert-butyl acetate 1927.51
    decalin 305.64
    glycerin 1067.85
    diglyme 2777.6
    acrylic acid 1938.99
    isopropyl myristate 515.97
    n-butyric acid 4857.08
    acetyl acetate 1522.94
    di(2-ethylhexyl) phthalate 459.8
    ethyl propionate 1670.34
    nitromethane 4435.37
    1,2-diethoxyethane 2110.21
    benzonitrile 2475.31
    trioctyl phosphate 348.05
    1-bromopropane 3927.23
    gamma-valerolactone 5978.19
    n-decanol 456.24
    triethyl phosphate 431.47
    4-methyl-2-pentanol 1238.48
    propionitrile 4552.08
    vinylene carbonate 2227.01
    1,1,2-trichlorotrifluoroethane 3307.72
    DMS 917.29
    cumene 509.92
    2-octanol 688.07
    2-hexanone 2590.75
    octyl acetate 675.76
    limonene 848.77
    1,2-dimethoxyethane 3956.56
    ethyl orthosilicate 438.9
    tributyl phosphate 459.75
    diacetone alcohol 2032.37
    N,N-dimethylaniline 823.02
    acrylonitrile 4372.82
    aniline 2401.39
    1,3-propanediol 2565.7
    bromobenzene 2854.46
    dibromomethane 5918.05
    1,1,2,2-tetrachloroethane 6932.03
    2-methyl-cyclohexyl acetate 929.38
    tetrabutyl urea 554.91
    diisobutyl methanol 663.31
    2-phenylethanol 1312.16
    styrene 1241.64
    dioctyl adipate 722.65
    dimethyl sulfate 875.9
    ethyl butyrate 1545.93
    methyl lactate 870.01
    butyl lactate 1024.57
    diethyl carbonate 849.9
    propanediol butyl ether 1409.0
    triethyl orthoformate 835.83
    p-tert-butyltoluene 446.48
    methyl 4-tert-butylbenzoate 890.04
    morpholine 8564.13
    tert-butylamine 3888.31
    n-dodecanol 317.47
    dimethoxymethane 2254.56
    ethylene carbonate 2005.08
    cyrene 826.83
    2-ethoxyethyl acetate 1530.56
    2-ethylhexyl acetate 1620.06
    1,2,4-trichlorobenzene 2153.03
    4-methylpyridine 5225.16
    dibutyl ether 1264.71
    2,6-dimethyl-4-heptanol 663.31
    DEF 3543.56
    dimethyl isosorbide 1528.74
    tetrachloroethylene 4259.78
    eugenol 914.97
    triacetin 1104.12
    span 80 1085.62
    1,4-butanediol 947.35
    1,1-dichloroethane 6855.23
    2-methyl-1-pentanol 2176.0
    methyl formate 1907.88
    2-methyl-1-butanol 3537.11
    n-decane 110.74
    butyronitrile 4854.89
    3,7-dimethyl-1-octanol 904.1
    1-chlorooctane 616.34
    1-chlorotetradecane 181.73
    n-nonane 121.42
    undecane 73.45
    tert-butylcyclohexane 266.2
    cyclooctane 215.21
    cyclopentanol 4483.89
    tetrahydropyran 8352.51
    tert-amyl methyl ether 2421.86
    2,5,8-trioxanonane 1524.28
    1-hexene 2307.04
    2-isopropoxyethanol 1612.14
    2,2,2-trifluoroethanol 635.61
    methyl butyrate 2902.08

    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