Ethyl 3-acetoxyhexanoate

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  • Identifiers

    CAS number
    21188-61-4

    Molecular formula
    C10H18O4

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

  • Odor profile

    Fragrance
    Fruity 91.64%
    Green 67.54%
    Apple 57.52%
    Winey 52.86%
    Tropical 43.09%
    Sweet 42.91%
    Fresh 41.03%
    Pineapple 38.08%
    Grape 30.81%
    Banana 28.83%

     

    Flavor
    Fruity 91.26%
    Tropical 48.65%
    Pineapple 47.09%
    Green 45.63%
    Sweet 41.61%
    Fruit 40.06%
    Apple 38.82%
    Grape 35.14%
    Bitter 33.25%
    Fresh 32.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.62 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    230°C

    Flash point

    • 96.7 ˚C est.

  • Synonyms

    • Ethyl 3-acetoxyhexanoate
    • 21188-61-4
    • ethyl 3-acetyloxyhexanoate
    • Hexanoic acid, 3-(acetyloxy)-, ethyl ester
    • DTXSID30275860
    • DTXSID40864981
    • EINECS 244-263-1
    • ETHYL3ACETOXYHEXANOATE
    • 3-Acetoxyhexanoic Acid Ethyl Ester
    • SCHEMBL8862332
    • DTXCID30227228
    • DTXCID40813439
    • ETHYL 3-(ACETYLOXY)HEXANOATE
    • MFCD00792508
    • Hexanoic acid,3-(acetyloxy)-,ethyl ester
    • DB-003647
    • E1014
    • NS00050993
    • D90582
    • 244-263-1

  • Applications

    Ethyl 3-acetoxyhexanoate (CAS 21188-61-4) is used as an aroma chemical in perfumery, contributing fruity notes and enriching fragrance formulations for perfumes and personal care products. It may also find application in household products such as cleaning and laundry formulations to impart a pleasant odor. In industrial settings, it is often treated as an intermediate in the synthesis of other fragrance ingredients. It may be evaluated for use as a flavor component in certain food or beverage formulations, depending on regulatory permissions. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1445.61
    methanol 2511.29
    isopropanol 1096.73
    water 30.31
    ethyl acetate 1128.35
    n-propanol 939.85
    acetone 2499.68
    n-butanol 782.33
    acetonitrile 1218.14
    DMF 4016.56
    toluene 334.31
    isobutanol 683.57
    1,4-dioxane 1680.85
    methyl acetate 1134.4
    THF 2680.68
    2-butanone 1008.65
    n-pentanol 468.96
    sec-butanol 762.3
    n-hexane 34.12
    ethylene glycol 602.37
    NMP 4296.14
    cyclohexane 66.57
    DMSO 3093.29
    n-butyl acetate 369.09
    n-octanol 170.53
    chloroform 1918.54
    n-propyl acetate 399.04
    acetic acid 4652.75
    dichloromethane 1958.77
    cyclohexanone 2014.18
    propylene glycol 688.66
    isopropyl acetate 634.87
    DMAc 3178.42
    2-ethoxyethanol 856.16
    isopentanol 575.14
    n-heptane 12.35
    ethyl formate 807.47
    1,2-dichloroethane 1173.18
    n-hexanol 304.07
    2-methoxyethanol 1913.63
    isobutyl acetate 244.56
    tetrachloromethane 159.02
    n-pentyl acetate 257.07
    transcutol 1828.17
    n-heptanol 109.62
    ethylbenzene 163.98
    MIBK 463.32
    2-propoxyethanol 784.7
    tert-butanol 1109.53
    MTBE 559.49
    2-butoxyethanol 300.37
    propionic acid 1554.47
    o-xylene 250.03
    formic acid 1764.51
    diethyl ether 580.93
    m-xylene 254.23
    p-xylene 239.42
    chlorobenzene 631.62
    dimethyl carbonate 583.9
    n-octane 6.99
    formamide 1940.94
    cyclopentanone 2320.51
    2-pentanone 882.03
    anisole 462.6
    cyclopentyl methyl ether 1068.24
    gamma-butyrolactone 3359.1
    1-methoxy-2-propanol 1269.68
    pyridine 1188.88
    3-pentanone 600.93
    furfural 2410.32
    n-dodecane 9.53
    diethylene glycol 758.97
    diisopropyl ether 142.82
    tert-amyl alcohol 778.4
    acetylacetone 1405.53
    n-hexadecane 11.22
    acetophenone 535.23
    methyl propionate 1001.57
    isopentyl acetate 337.13
    trichloroethylene 2342.47
    n-nonanol 143.78
    cyclohexanol 1004.99
    benzyl alcohol 510.88
    2-ethylhexanol 151.88
    isooctanol 92.2
    dipropyl ether 158.17
    1,2-dichlorobenzene 549.45
    ethyl lactate 267.93
    propylene carbonate 1556.35
    n-methylformamide 1842.87
    2-pentanol 448.39
    n-pentane 30.32
    1-propoxy-2-propanol 438.1
    1-methoxy-2-propyl acetate 515.28
    2-(2-methoxypropoxy) propanol 446.34
    mesitylene 137.51
    ε-caprolactone 1757.33
    p-cymene 81.72
    epichlorohydrin 2441.75
    1,1,1-trichloroethane 890.84
    2-aminoethanol 872.25
    morpholine-4-carbaldehyde 2710.45
    sulfolane 3362.2
    2,2,4-trimethylpentane 25.61
    2-methyltetrahydrofuran 1602.03
    n-hexyl acetate 448.28
    isooctane 16.28
    2-(2-butoxyethoxy)ethanol 552.92
    sec-butyl acetate 284.01
    tert-butyl acetate 586.53
    decalin 42.62
    glycerin 925.41
    diglyme 945.09
    acrylic acid 1549.12
    isopropyl myristate 143.61
    n-butyric acid 1617.94
    acetyl acetate 958.11
    di(2-ethylhexyl) phthalate 189.75
    ethyl propionate 450.03
    nitromethane 5148.35
    1,2-diethoxyethane 394.66
    benzonitrile 669.06
    trioctyl phosphate 118.72
    1-bromopropane 456.97
    gamma-valerolactone 3257.01
    n-decanol 97.9
    triethyl phosphate 161.59
    4-methyl-2-pentanol 205.28
    propionitrile 674.33
    vinylene carbonate 1437.73
    1,1,2-trichlorotrifluoroethane 1740.34
    DMS 539.85
    cumene 114.48
    2-octanol 90.44
    2-hexanone 383.56
    octyl acetate 201.4
    limonene 128.42
    1,2-dimethoxyethane 1210.59
    ethyl orthosilicate 148.11
    tributyl phosphate 181.87
    diacetone alcohol 745.98
    N,N-dimethylaniline 314.85
    acrylonitrile 1003.21
    aniline 666.53
    1,3-propanediol 1020.72
    bromobenzene 580.81
    dibromomethane 1068.37
    1,1,2,2-tetrachloroethane 1730.32
    2-methyl-cyclohexyl acetate 256.79
    tetrabutyl urea 248.45
    diisobutyl methanol 85.65
    2-phenylethanol 310.24
    styrene 210.81
    dioctyl adipate 275.92
    dimethyl sulfate 1142.55
    ethyl butyrate 275.04
    methyl lactate 627.97
    butyl lactate 264.02
    diethyl carbonate 216.84
    propanediol butyl ether 424.1
    triethyl orthoformate 208.05
    p-tert-butyltoluene 78.0
    methyl 4-tert-butylbenzoate 386.4
    morpholine 2153.77
    tert-butylamine 499.38
    n-dodecanol 73.39
    dimethoxymethane 1313.57
    ethylene carbonate 1103.87
    cyrene 559.38
    2-ethoxyethyl acetate 438.78
    2-ethylhexyl acetate 247.11
    1,2,4-trichlorobenzene 703.58
    4-methylpyridine 1469.56
    dibutyl ether 184.95
    2,6-dimethyl-4-heptanol 85.65
    DEF 1324.47
    dimethyl isosorbide 768.53
    tetrachloroethylene 969.25
    eugenol 343.07
    triacetin 586.35
    span 80 408.88
    1,4-butanediol 385.67
    1,1-dichloroethane 1128.58
    2-methyl-1-pentanol 379.48
    methyl formate 1451.54
    2-methyl-1-butanol 580.67
    n-decane 14.96
    butyronitrile 675.07
    3,7-dimethyl-1-octanol 159.45
    1-chlorooctane 90.39
    1-chlorotetradecane 38.36
    n-nonane 13.63
    undecane 11.55
    tert-butylcyclohexane 37.28
    cyclooctane 17.02
    cyclopentanol 1195.77
    tetrahydropyran 1328.13
    tert-amyl methyl ether 437.09
    2,5,8-trioxanonane 696.69
    1-hexene 151.57
    2-isopropoxyethanol 495.18
    2,2,2-trifluoroethanol 1228.52
    methyl butyrate 609.42

    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