Ethyl 3,5,5-trimethylhexanoate

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  • Identifiers

    CAS number
    67707-75-9

    Molecular formula
    C11H22O2

    SMILES
    CCOC(=O)CC(C)CC(C)(C)C

  • Odor profile

    Fragrance
    Fruity 89.02%
    Green 61.88%
    Apple 59.32%
    Floral 55.31%
    Herbal 54.1%
    Woody 46.56%
    Winey 39.85%
    Rose 36.02%
    Spicy 33.79%
    Oily 33.16%

     

    Flavor
    Fruity 70.43%
    Green 68.62%
    Sweet 51.37%
    Tropical 43.57%
    Apple 43.52%
    Pineapple 39.95%
    Banana 38.37%
    Fruit 35.77%
    Bitter 35.44%
    Herbal 34.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.78 (neutral)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 75.02 ˚C est.

  • Synonyms

    • Ethyl 3,5,5-trimethylhexanoate
    • 67707-75-9
    • 3,5,5-Trimethyl-ethylcapronate
    • EINECS 266-959-4
    • Hexanoic acid, 3,5,5-trimethyl-, ethyl ester
    • DTXSID7052367
    • SCHEMBL873392
    • DTXCID7030939
    • ethyl 3,5,5-trimethyl hexanoate
    • AKOS006240685
    • NS00012471
    • 266-959-4

  • Applications

    Ethyl 3,5,5-trimethylhexanoate (CAS 67707-75-9) is an aroma ester used primarily as a fragrance ingredient with fruity notes. In perfumery and fragrance formulations, it contributes fruity character to fine fragrances and personal care products. In the flavors sector, it is evaluated for potential use as a fruity aroma compound to supplement flavor profiles. In cosmetics and personal care, it serves as an odorant in products such as creams, lotions, and hair care items. In household products, coatings, inks, and cleaning formulations, it may be added to impart a fresh, fruity scent. Its use is formulation-dependent and subject to local regulations and ingredient limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3140.93
    methanol 3293.86
    isopropanol 2533.17
    water 5.22
    ethyl acetate 2836.99
    n-propanol 2500.72
    acetone 2865.44
    n-butanol 2469.13
    acetonitrile 1754.11
    DMF 2846.47
    toluene 1197.69
    isobutanol 2244.1
    1,4-dioxane 3479.38
    methyl acetate 2165.25
    THF 5899.0
    2-butanone 2190.95
    n-pentanol 1402.29
    sec-butanol 2287.66
    n-hexane 814.22
    ethylene glycol 552.85
    NMP 3984.06
    cyclohexane 1229.22
    DMSO 1836.36
    n-butyl acetate 2870.52
    n-octanol 1393.83
    chloroform 5807.01
    n-propyl acetate 1429.1
    acetic acid 3980.3
    dichloromethane 3985.31
    cyclohexanone 4348.55
    propylene glycol 1038.08
    isopropyl acetate 2121.0
    DMAc 2509.93
    2-ethoxyethanol 1257.01
    isopentanol 2281.59
    n-heptane 594.22
    ethyl formate 1653.09
    1,2-dichloroethane 2491.75
    n-hexanol 3633.55
    2-methoxyethanol 2658.48
    isobutyl acetate 1155.29
    tetrachloromethane 1129.92
    n-pentyl acetate 1524.98
    transcutol 4895.34
    n-heptanol 1198.6
    ethylbenzene 702.19
    MIBK 1681.63
    2-propoxyethanol 3265.39
    tert-butanol 3510.64
    MTBE 3117.22
    2-butoxyethanol 1449.51
    propionic acid 2595.79
    o-xylene 901.0
    formic acid 1060.86
    diethyl ether 2342.14
    m-xylene 1088.44
    p-xylene 960.78
    chlorobenzene 1692.73
    dimethyl carbonate 801.11
    n-octane 205.83
    formamide 824.72
    cyclopentanone 3820.41
    2-pentanone 2264.01
    anisole 1075.4
    cyclopentyl methyl ether 3568.3
    gamma-butyrolactone 4407.59
    1-methoxy-2-propanol 2299.23
    pyridine 2179.13
    3-pentanone 1577.57
    furfural 2899.75
    n-dodecane 137.7
    diethylene glycol 1575.26
    diisopropyl ether 1114.29
    tert-amyl alcohol 2966.06
    acetylacetone 2252.18
    n-hexadecane 157.9
    acetophenone 1046.26
    methyl propionate 1914.59
    isopentyl acetate 2692.75
    trichloroethylene 4954.87
    n-nonanol 1072.04
    cyclohexanol 3339.07
    benzyl alcohol 906.82
    2-ethylhexanol 1902.19
    isooctanol 907.01
    dipropyl ether 1594.9
    1,2-dichlorobenzene 1480.25
    ethyl lactate 659.35
    propylene carbonate 2897.61
    n-methylformamide 1537.13
    2-pentanol 1927.45
    n-pentane 647.54
    1-propoxy-2-propanol 2471.9
    1-methoxy-2-propyl acetate 2478.02
    2-(2-methoxypropoxy) propanol 1296.49
    mesitylene 773.2
    ε-caprolactone 4079.15
    p-cymene 680.16
    epichlorohydrin 4032.38
    1,1,1-trichloroethane 3570.19
    2-aminoethanol 1205.33
    morpholine-4-carbaldehyde 3314.13
    sulfolane 3934.29
    2,2,4-trimethylpentane 380.09
    2-methyltetrahydrofuran 5152.19
    n-hexyl acetate 2876.55
    isooctane 305.4
    2-(2-butoxyethoxy)ethanol 1783.52
    sec-butyl acetate 1190.59
    tert-butyl acetate 2500.39
    decalin 487.79
    glycerin 1082.55
    diglyme 2550.95
    acrylic acid 1882.61
    isopropyl myristate 855.33
    n-butyric acid 3850.27
    acetyl acetate 2008.37
    di(2-ethylhexyl) phthalate 697.42
    ethyl propionate 1250.09
    nitromethane 3429.28
    1,2-diethoxyethane 1713.21
    benzonitrile 1344.54
    trioctyl phosphate 584.54
    1-bromopropane 2068.36
    gamma-valerolactone 4748.38
    n-decanol 715.57
    triethyl phosphate 614.37
    4-methyl-2-pentanol 1230.98
    propionitrile 1494.76
    vinylene carbonate 2229.46
    1,1,2-trichlorotrifluoroethane 3087.57
    DMS 1478.63
    cumene 565.98
    2-octanol 906.37
    2-hexanone 1438.61
    octyl acetate 1117.48
    limonene 1320.41
    1,2-dimethoxyethane 2182.81
    ethyl orthosilicate 643.4
    tributyl phosphate 769.22
    diacetone alcohol 2268.64
    N,N-dimethylaniline 800.3
    acrylonitrile 1486.89
    aniline 1262.18
    1,3-propanediol 1739.34
    bromobenzene 1749.14
    dibromomethane 3076.37
    1,1,2,2-tetrachloroethane 4203.77
    2-methyl-cyclohexyl acetate 1383.19
    tetrabutyl urea 865.01
    diisobutyl methanol 877.63
    2-phenylethanol 1379.12
    styrene 734.82
    dioctyl adipate 1022.43
    dimethyl sulfate 1148.01
    ethyl butyrate 1472.58
    methyl lactate 974.32
    butyl lactate 1245.31
    diethyl carbonate 893.65
    propanediol butyl ether 1540.98
    triethyl orthoformate 1070.16
    p-tert-butyltoluene 673.68
    methyl 4-tert-butylbenzoate 1206.13
    morpholine 4298.44
    tert-butylamine 2457.4
    n-dodecanol 518.12
    dimethoxymethane 1955.52
    ethylene carbonate 2136.35
    cyrene 1048.13
    2-ethoxyethyl acetate 1650.59
    2-ethylhexyl acetate 2049.81
    1,2,4-trichlorobenzene 1717.81
    4-methylpyridine 2622.26
    dibutyl ether 1411.11
    2,6-dimethyl-4-heptanol 877.63
    DEF 2339.35
    dimethyl isosorbide 2216.58
    tetrachloroethylene 2761.25
    eugenol 952.69
    triacetin 1649.21
    span 80 1367.12
    1,4-butanediol 588.59
    1,1-dichloroethane 3152.18
    2-methyl-1-pentanol 1305.9
    methyl formate 1349.45
    2-methyl-1-butanol 2140.59
    n-decane 274.36
    butyronitrile 2024.16
    3,7-dimethyl-1-octanol 1261.93
    1-chlorooctane 985.61
    1-chlorotetradecane 355.44
    n-nonane 308.19
    undecane 183.94
    tert-butylcyclohexane 493.34
    cyclooctane 453.0
    cyclopentanol 2949.32
    tetrahydropyran 4862.4
    tert-amyl methyl ether 2358.8
    2,5,8-trioxanonane 1548.87
    1-hexene 1587.79
    2-isopropoxyethanol 1029.38
    2,2,2-trifluoroethanol 1227.46
    methyl butyrate 1718.38

    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