Ethyl 2-acetyloctanoate

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  • Identifiers

    CAS number
    29214-60-6

    Molecular formula
    C12H22O3

    SMILES
    CCCCCCC(C(=O)C)C(=O)OCC

  • Odor profile

    Fragrance
    Fruity 92.59%
    Floral 81.37%
    Green 72.12%
    Herbal 70.34%
    Winey 55.23%
    Waxy 51.56%
    Jasmin 50.73%
    Apple 39.56%
    Oily 39.11%
    Woody 38.24%

     

    Flavor
    Fruity 79.71%
    Green 39.33%
    Tropical 39.1%
    Waxy 38.25%
    Berry 37.13%
    Pineapple 34.87%
    Fruit 33.69%
    Oily 33.31%
    Cheese 31.45%
    Apple 30.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.87 (neutral)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 107.4 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Ethyl 2-acetyloctanoate
    • 29214-60-6
    • Ethyl 2-acetylcaprylate
    • Ethyl 2-Hexylacetoacetate
    • Octanoic acid, 2-acetyl-, ethyl ester
    • jasmin acetoacetate
    • n-Hexylethyl acetaoacetate
    • Ethyl-2-hexyl acetoacetate
    • Ethyl-2-hexyl acetaoacetate
    • Ethyl alpha-hexylacetoacetate
    • n-Hexylacetoacetic acid ethyl ester
    • UNII-6C0M05YGSF
    • EINECS 249-518-0
    • 6C0M05YGSF
    • BRN 1774721
    • GELSONE
    • DTXSID3051969
    • FEMA NO. 4459
    • 3-03-00-01269 (Beilstein Handbook Reference)
    • ETHYL .ALPHA.-HEXYLACETOACETATE
    • (+/-)-ETHYL 2-ACETYLOCTANOATE
    • ETHYL 2-N-HEXYL-2-ACETOACETATE
    • ETHYL 2-ACETYLOCTANOATE, (+/-)-
    • ethyl 2-n-hexylacetoacetate
    • 2-acetyl-octanoic acid ethyl ester
    • MFCD00026889
    • Ethyl 2-acetyloctanoate #
    • Ethyl 2-Acetyl-n-octanoate
    • SCHEMBL873537
    • Ethyl, 2-n-hexyl acetoacetate
    • DTXCID0030532
    • Hexylacetoacetic Acid Ethyl Ester
    • ALBB-021833
    • 2-Acetyl-n-octanoic Acid Ethyl Ester
    • AKOS015831214
    • LS-06675
    • DB-047544
    • CS-0450570
    • H0129
    • NS00012370
    • D90804
    • Q27264467
    • 249-518-0

  • Applications

    Ethyl 2-acetyloctanoate (CAS 29214-60-6) is primarily used as an aroma compound in perfumery and fragrance applications, contributing fruity and green notes; it is also employed as a fragrance ingredient in cosmetics and personal care products. It may be used in household products such as air fresheners and cleaners as a fragrance additive. In industrial manufacturing, it serves as an intermediate for the synthesis of other aroma esters and fragrance materials. It can function as an odorant/additive in coatings and inks to impart scent. Its use may be evaluated for flavor/aroma formulations where permitted by regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5281.51
    methanol 6032.2
    isopropanol 5152.94
    water 0.56
    ethyl acetate 3922.84
    n-propanol 4139.28
    acetone 8261.79
    n-butanol 3789.1
    acetonitrile 4707.22
    DMF 6716.47
    toluene 1675.02
    isobutanol 3475.84
    1,4-dioxane 4881.25
    methyl acetate 2970.77
    THF 7403.44
    2-butanone 4451.55
    n-pentanol 2232.3
    sec-butanol 3976.81
    n-hexane 410.29
    ethylene glycol 618.23
    NMP 5240.56
    cyclohexane 922.6
    DMSO 6527.13
    n-butyl acetate 2147.16
    n-octanol 677.09
    chloroform 8074.82
    n-propyl acetate 1811.94
    acetic acid 4346.81
    dichloromethane 7009.4
    cyclohexanone 7735.04
    propylene glycol 1154.76
    isopropyl acetate 2245.7
    DMAc 3673.01
    2-ethoxyethanol 1946.77
    isopentanol 3131.26
    n-heptane 113.3
    ethyl formate 2254.04
    1,2-dichloroethane 5260.26
    n-hexanol 1906.53
    2-methoxyethanol 3982.97
    isobutyl acetate 1052.14
    tetrachloromethane 1042.37
    n-pentyl acetate 1172.94
    transcutol 4925.33
    n-heptanol 572.53
    ethylbenzene 777.19
    MIBK 2032.93
    2-propoxyethanol 2273.68
    tert-butanol 4951.62
    MTBE 3481.24
    2-butoxyethanol 1021.84
    propionic acid 2933.13
    o-xylene 878.25
    formic acid 965.73
    diethyl ether 3374.9
    m-xylene 1016.14
    p-xylene 1041.09
    chlorobenzene 2635.16
    dimethyl carbonate 786.82
    n-octane 55.12
    formamide 1489.97
    cyclopentanone 6459.14
    2-pentanone 3886.33
    anisole 1289.46
    cyclopentyl methyl ether 3526.16
    gamma-butyrolactone 6414.91
    1-methoxy-2-propanol 3011.78
    pyridine 4646.13
    3-pentanone 2416.11
    furfural 3768.34
    n-dodecane 42.83
    diethylene glycol 1436.06
    diisopropyl ether 799.33
    tert-amyl alcohol 3830.37
    acetylacetone 3325.81
    n-hexadecane 52.35
    acetophenone 1256.23
    methyl propionate 2529.57
    isopentyl acetate 1768.65
    trichloroethylene 8736.95
    n-nonanol 544.03
    cyclohexanol 4367.98
    benzyl alcohol 1262.87
    2-ethylhexanol 882.07
    isooctanol 482.73
    dipropyl ether 882.86
    1,2-dichlorobenzene 1932.87
    ethyl lactate 636.2
    propylene carbonate 3028.02
    n-methylformamide 3137.49
    2-pentanol 2593.52
    n-pentane 322.45
    1-propoxy-2-propanol 1628.26
    1-methoxy-2-propyl acetate 1551.5
    2-(2-methoxypropoxy) propanol 934.07
    mesitylene 622.28
    ε-caprolactone 4882.05
    p-cymene 360.54
    epichlorohydrin 6269.19
    1,1,1-trichloroethane 5301.01
    2-aminoethanol 1587.33
    morpholine-4-carbaldehyde 3664.83
    sulfolane 6667.44
    2,2,4-trimethylpentane 147.98
    2-methyltetrahydrofuran 5679.44
    n-hexyl acetate 1679.8
    isooctane 112.63
    2-(2-butoxyethoxy)ethanol 1382.76
    sec-butyl acetate 1151.37
    tert-butyl acetate 2111.7
    decalin 284.93
    glycerin 1146.69
    diglyme 2423.01
    acrylic acid 2085.61
    isopropyl myristate 489.43
    n-butyric acid 4705.95
    acetyl acetate 1927.02
    di(2-ethylhexyl) phthalate 455.65
    ethyl propionate 1480.03
    nitromethane 6313.92
    1,2-diethoxyethane 1704.23
    benzonitrile 1963.06
    trioctyl phosphate 343.29
    1-bromopropane 3167.37
    gamma-valerolactone 6191.22
    n-decanol 360.05
    triethyl phosphate 433.03
    4-methyl-2-pentanol 1012.43
    propionitrile 3221.08
    vinylene carbonate 2462.64
    1,1,2-trichlorotrifluoroethane 3503.84
    DMS 1135.83
    cumene 449.62
    2-octanol 483.29
    2-hexanone 2127.69
    octyl acetate 655.94
    limonene 697.31
    1,2-dimethoxyethane 3596.09
    ethyl orthosilicate 413.57
    tributyl phosphate 474.69
    diacetone alcohol 2219.87
    N,N-dimethylaniline 814.83
    acrylonitrile 3296.27
    aniline 2165.27
    1,3-propanediol 2323.86
    bromobenzene 2871.17
    dibromomethane 5151.96
    1,1,2,2-tetrachloroethane 7413.71
    2-methyl-cyclohexyl acetate 861.75
    tetrabutyl urea 620.6
    diisobutyl methanol 454.0
    2-phenylethanol 1105.11
    styrene 1068.13
    dioctyl adipate 718.17
    dimethyl sulfate 1352.51
    ethyl butyrate 1098.61
    methyl lactate 993.46
    butyl lactate 906.15
    diethyl carbonate 654.98
    propanediol butyl ether 1174.71
    triethyl orthoformate 650.26
    p-tert-butyltoluene 348.36
    methyl 4-tert-butylbenzoate 876.93
    morpholine 6690.13
    tert-butylamine 2774.37
    n-dodecanol 258.86
    dimethoxymethane 2591.92
    ethylene carbonate 2344.11
    cyrene 932.47
    2-ethoxyethyl acetate 1337.45
    2-ethylhexyl acetate 1249.9
    1,2,4-trichlorobenzene 2229.58
    4-methylpyridine 4703.38
    dibutyl ether 953.81
    2,6-dimethyl-4-heptanol 454.0
    DEF 3733.46
    dimethyl isosorbide 1602.17
    tetrachloroethylene 4360.47
    eugenol 835.57
    triacetin 1172.47
    span 80 986.75
    1,4-butanediol 887.89
    1,1-dichloroethane 6105.91
    2-methyl-1-pentanol 1821.24
    methyl formate 2128.45
    2-methyl-1-butanol 2941.26
    n-decane 82.42
    butyronitrile 3955.76
    3,7-dimethyl-1-octanol 688.26
    1-chlorooctane 508.02
    1-chlorotetradecane 166.16
    n-nonane 85.57
    undecane 56.67
    tert-butylcyclohexane 228.48
    cyclooctane 174.41
    cyclopentanol 4204.18
    tetrahydropyran 7178.11
    tert-amyl methyl ether 2102.81
    2,5,8-trioxanonane 1475.62
    1-hexene 1449.3
    2-isopropoxyethanol 1340.44
    2,2,2-trifluoroethanol 1025.54
    methyl butyrate 2347.07

    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