Ethyl 3-(acetyloxy)octanoate

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  • Identifiers

    CAS number
    85554-66-1

    Molecular formula
    C12H22O4

    SMILES
    CCCCCC(CC(=O)OCC)OC(=O)C

  • Odor profile

    Fragrance
    Fruity 84.95%
    Green 63.72%
    Winey 52.83%
    Floral 45.65%
    Tropical 44.0%
    Apple 41.04%
    Fresh 37.28%
    Waxy 36.71%
    Sweet 34.74%
    Oily 34.46%

     

    Flavor
    Fruity 85.49%
    Green 51.92%
    Tropical 50.21%
    Pineapple 44.26%
    Fruit 40.19%
    Sweet 39.89%
    Apple 36.95%
    Pear 34.93%
    Fresh 33.36%
    Waxy 33.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.49 (neutral)

    Molecular weight
    230.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    263°C

    Flash point

    • 114.78 ˚C est.

  • Synonyms

    • ethyl 3-acetoxyoctanoate
    • ethyl 3-acetyloxyoctanoate
    • 85554-66-1
    • Ethyl 3-(acetoxy)octanoate
    • EINECS 287-598-9
    • DTXSID90868914
    • ETHYL 3-(ACETYLOXY)OCTANOATE
    • ethyl3-acetoxyoctanoate
    • DTXCID60816967
    • NS00064936

  • Applications

    Ethyl 3-(acetyloxy)octanoate (CAS 85554-66-1) is predominantly used as an aroma chemical in perfumery and flavor applications, contributing fruity notes to fragrances and consumer flavor formulations. It is commonly evaluated for cosmetics/personal care and household products as a fragrance ingredient, and may serve as an intermediate or synthetic building block in fragrance ingredient synthesis within industrial manufacturing. The compound can also be employed as an odorant additive in coatings, inks, and cleaning products to impart a light, pleasant scent, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1556.81
    methanol 2561.83
    isopropanol 1102.4
    water 5.55
    ethyl acetate 1419.54
    n-propanol 978.37
    acetone 3245.48
    n-butanol 870.3
    acetonitrile 1427.09
    DMF 5166.5
    toluene 430.52
    isobutanol 757.4
    1,4-dioxane 1615.37
    methyl acetate 1234.01
    THF 3030.63
    2-butanone 1339.62
    n-pentanol 530.13
    sec-butanol 776.09
    n-hexane 44.65
    ethylene glycol 502.59
    NMP 5238.92
    cyclohexane 71.61
    DMSO 5344.21
    n-butyl acetate 565.55
    n-octanol 163.58
    chloroform 2524.61
    n-propyl acetate 576.09
    acetic acid 4239.03
    dichloromethane 2550.71
    cyclohexanone 2656.88
    propylene glycol 662.39
    isopropyl acetate 881.9
    DMAc 3793.54
    2-ethoxyethanol 956.73
    isopentanol 745.99
    n-heptane 12.9
    ethyl formate 856.31
    1,2-dichloroethane 1772.25
    n-hexanol 357.07
    2-methoxyethanol 2107.79
    isobutyl acetate 369.38
    tetrachloromethane 233.45
    n-pentyl acetate 353.01
    transcutol 3000.44
    n-heptanol 123.22
    ethylbenzene 216.64
    MIBK 703.86
    2-propoxyethanol 914.32
    tert-butanol 1325.67
    MTBE 788.27
    2-butoxyethanol 375.05
    propionic acid 1619.55
    o-xylene 310.94
    formic acid 1538.12
    diethyl ether 669.39
    m-xylene 351.58
    p-xylene 311.24
    chlorobenzene 879.87
    dimethyl carbonate 667.5
    n-octane 6.73
    formamide 1863.49
    cyclopentanone 3066.13
    2-pentanone 1259.54
    anisole 567.99
    cyclopentyl methyl ether 1392.6
    gamma-butyrolactone 3905.07
    1-methoxy-2-propanol 1521.57
    pyridine 1452.11
    3-pentanone 843.97
    furfural 2811.25
    n-dodecane 7.84
    diethylene glycol 816.51
    diisopropyl ether 195.88
    tert-amyl alcohol 910.03
    acetylacetone 1982.05
    n-hexadecane 9.53
    acetophenone 700.08
    methyl propionate 1242.31
    isopentyl acetate 527.47
    trichloroethylene 3453.76
    n-nonanol 149.56
    cyclohexanol 1070.38
    benzyl alcohol 600.51
    2-ethylhexanol 192.54
    isooctanol 111.64
    dipropyl ether 198.72
    1,2-dichlorobenzene 760.46
    ethyl lactate 333.34
    propylene carbonate 1808.95
    n-methylformamide 2058.22
    2-pentanol 505.76
    n-pentane 33.03
    1-propoxy-2-propanol 570.61
    1-methoxy-2-propyl acetate 737.02
    2-(2-methoxypropoxy) propanol 569.48
    mesitylene 197.16
    ε-caprolactone 2268.3
    p-cymene 108.0
    epichlorohydrin 3078.4
    1,1,1-trichloroethane 1390.5
    2-aminoethanol 852.42
    morpholine-4-carbaldehyde 3063.07
    sulfolane 4776.0
    2,2,4-trimethylpentane 30.84
    2-methyltetrahydrofuran 1854.64
    n-hexyl acetate 577.44
    isooctane 21.35
    2-(2-butoxyethoxy)ethanol 740.62
    sec-butyl acetate 427.57
    tert-butyl acetate 923.65
    decalin 56.68
    glycerin 935.1
    diglyme 1312.26
    acrylic acid 1615.72
    isopropyl myristate 179.85
    n-butyric acid 1900.7
    acetyl acetate 1171.82
    di(2-ethylhexyl) phthalate 232.5
    ethyl propionate 609.54
    nitromethane 5534.15
    1,2-diethoxyethane 561.5
    benzonitrile 806.0
    trioctyl phosphate 143.13
    1-bromopropane 675.76
    gamma-valerolactone 3854.08
    n-decanol 107.01
    triethyl phosphate 224.21
    4-methyl-2-pentanol 268.26
    propionitrile 762.03
    vinylene carbonate 1552.25
    1,1,2-trichlorotrifluoroethane 2275.45
    DMS 676.03
    cumene 155.34
    2-octanol 96.86
    2-hexanone 570.26
    octyl acetate 240.13
    limonene 185.17
    1,2-dimethoxyethane 1484.83
    ethyl orthosilicate 206.96
    tributyl phosphate 234.06
    diacetone alcohol 1080.98
    N,N-dimethylaniline 420.49
    acrylonitrile 1122.29
    aniline 843.7
    1,3-propanediol 1062.22
    bromobenzene 858.01
    dibromomethane 1464.73
    1,1,2,2-tetrachloroethane 2622.42
    2-methyl-cyclohexyl acetate 364.94
    tetrabutyl urea 317.19
    diisobutyl methanol 116.22
    2-phenylethanol 398.52
    styrene 287.42
    dioctyl adipate 360.81
    dimethyl sulfate 1441.58
    ethyl butyrate 387.34
    methyl lactate 733.99
    butyl lactate 369.05
    diethyl carbonate 284.69
    propanediol butyl ether 545.01
    triethyl orthoformate 276.9
    p-tert-butyltoluene 102.75
    methyl 4-tert-butylbenzoate 500.43
    morpholine 2295.96
    tert-butylamine 627.26
    n-dodecanol 78.39
    dimethoxymethane 1528.41
    ethylene carbonate 1223.8
    cyrene 676.35
    2-ethoxyethyl acetate 583.04
    2-ethylhexyl acetate 392.01
    1,2,4-trichlorobenzene 989.79
    4-methylpyridine 1766.59
    dibutyl ether 224.22
    2,6-dimethyl-4-heptanol 116.22
    DEF 1827.92
    dimethyl isosorbide 968.48
    tetrachloroethylene 1445.76
    eugenol 428.66
    triacetin 739.55
    span 80 515.56
    1,4-butanediol 391.15
    1,1-dichloroethane 1585.18
    2-methyl-1-pentanol 467.84
    methyl formate 1446.41
    2-methyl-1-butanol 714.41
    n-decane 13.61
    butyronitrile 850.8
    3,7-dimethyl-1-octanol 193.69
    1-chlorooctane 101.79
    1-chlorotetradecane 37.89
    n-nonane 12.4
    undecane 9.91
    tert-butylcyclohexane 47.37
    cyclooctane 19.44
    cyclopentanol 1255.3
    tetrahydropyran 1495.43
    tert-amyl methyl ether 600.7
    2,5,8-trioxanonane 913.35
    1-hexene 200.24
    2-isopropoxyethanol 577.48
    2,2,2-trifluoroethanol 1195.4
    methyl butyrate 814.48

    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