Ethyl 6-acetoxyhexanoate

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  • Identifiers

    CAS number
    104986-28-9

    Molecular formula
    C10H18O4

    SMILES
    CCOC(=O)CCCCCOC(=O)C

  • Odor profile

    Fragrance
    Fruity 91.14%
    Winey 45.14%
    Sweet 38.24%
    Floral 37.3%
    Apple 35.83%
    Ethereal 35.23%
    Fresh 33.84%
    Oily 30.46%
    Pineapple 27.82%
    Tropical 27.79%

     

    Flavor
    Fruity 90.95%
    Pineapple 63.99%
    Sweet 57.1%
    Apple 56.64%
    Fruit 56.57%
    Green 52.02%
    Banana 45.38%
    Pear 44.95%
    Tropical 44.02%
    Grape 39.81%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.59 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 112.51 ˚C est.

  • Synonyms

    • 104986-28-9
    • Hexanoic acid, 6-(acetyloxy)-, ethyl ester
    • Ethyl 6-acetoxyhexanoate
    • ethyl 6-acetyloxyhexanoate
    • Berryflor
    • 1OAQ63V3NJ
    • ethyl 6-(acetyloxy)hexanoate
    • DTXSID9051531
    • berry hexanoate
    • ethyl 6-acetoxy-hexanoate
    • UNII-1OAQ63V3NJ
    • SCHEMBL301516
    • DTXCID0030083
    • Hexanoic acid,6-(acetyloxy)-,ethyl ester
    • NS00012368
    • G84018
    • 412-930-8
    • 600-625-4

  • Applications

    Ethyl 6-acetoxyhexanoate (CAS 104986-28-9) is primarily used as a fragrance ingredient in perfumery and cosmetics, contributing scent to perfumes, personal care products, and cleaning formulations. It is commonly considered as an intermediate for the synthesis of fragrance compounds and ester-type flavor ingredients in the fragrance and flavor industries. In household products, it may be added to cleaners and air fresheners to enhance aroma. In industrial manufacturing, it is viewed as a precursor for the synthesis of complex fragrance compounds used in coatings and inks. Its applications depend on regulatory requirements and formulation specifics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 379.2
    methanol 661.59
    isopropanol 287.09
    water 1.57
    ethyl acetate 199.23
    n-propanol 241.82
    acetone 465.21
    n-butanol 195.42
    acetonitrile 421.02
    DMF 681.88
    toluene 105.99
    isobutanol 171.83
    1,4-dioxane 508.84
    methyl acetate 222.25
    THF 595.23
    2-butanone 265.87
    n-pentanol 169.18
    sec-butanol 213.2
    n-hexane 15.79
    ethylene glycol 74.19
    NMP 587.2
    cyclohexane 23.81
    DMSO 994.05
    n-butyl acetate 110.22
    n-octanol 53.36
    chloroform 724.96
    n-propyl acetate 116.02
    acetic acid 678.87
    dichloromethane 725.4
    cyclohexanone 410.56
    propylene glycol 97.13
    isopropyl acetate 123.34
    DMAc 729.34
    2-ethoxyethanol 348.04
    isopentanol 170.31
    n-heptane 4.97
    ethyl formate 164.18
    1,2-dichloroethane 390.74
    n-hexanol 93.61
    2-methoxyethanol 568.37
    isobutyl acetate 78.81
    tetrachloromethane 60.28
    n-pentyl acetate 72.29
    transcutol 642.69
    n-heptanol 36.82
    ethylbenzene 67.92
    MIBK 123.19
    2-propoxyethanol 221.06
    tert-butanol 350.89
    MTBE 203.59
    2-butoxyethanol 103.5
    propionic acid 251.55
    o-xylene 82.49
    formic acid 253.73
    diethyl ether 172.39
    m-xylene 70.57
    p-xylene 96.6
    chlorobenzene 175.58
    dimethyl carbonate 61.94
    n-octane 3.48
    formamide 314.73
    cyclopentanone 433.53
    2-pentanone 195.05
    anisole 165.99
    cyclopentyl methyl ether 199.12
    gamma-butyrolactone 485.65
    1-methoxy-2-propanol 329.25
    pyridine 375.99
    3-pentanone 140.49
    furfural 487.08
    n-dodecane 4.13
    diethylene glycol 202.57
    diisopropyl ether 36.32
    tert-amyl alcohol 259.18
    acetylacetone 270.87
    n-hexadecane 4.72
    acetophenone 174.59
    methyl propionate 145.14
    isopentyl acetate 103.56
    trichloroethylene 693.99
    n-nonanol 48.28
    cyclohexanol 197.73
    benzyl alcohol 168.09
    2-ethylhexanol 53.92
    isooctanol 33.35
    dipropyl ether 53.5
    1,2-dichlorobenzene 164.98
    ethyl lactate 73.8
    propylene carbonate 227.0
    n-methylformamide 322.24
    2-pentanol 108.72
    n-pentane 10.92
    1-propoxy-2-propanol 127.42
    1-methoxy-2-propyl acetate 125.27
    2-(2-methoxypropoxy) propanol 159.6
    mesitylene 42.56
    ε-caprolactone 335.81
    p-cymene 32.0
    epichlorohydrin 539.9
    1,1,1-trichloroethane 271.19
    2-aminoethanol 158.06
    morpholine-4-carbaldehyde 542.15
    sulfolane 616.91
    2,2,4-trimethylpentane 10.23
    2-methyltetrahydrofuran 373.99
    n-hexyl acetate 122.68
    isooctane 5.54
    2-(2-butoxyethoxy)ethanol 204.22
    sec-butyl acetate 86.24
    tert-butyl acetate 144.56
    decalin 18.18
    glycerin 164.4
    diglyme 356.06
    acrylic acid 236.01
    isopropyl myristate 45.33
    n-butyric acid 298.84
    acetyl acetate 163.23
    di(2-ethylhexyl) phthalate 64.35
    ethyl propionate 111.24
    nitromethane 850.34
    1,2-diethoxyethane 155.79
    benzonitrile 203.44
    trioctyl phosphate 37.34
    1-bromopropane 193.39
    gamma-valerolactone 618.42
    n-decanol 33.92
    triethyl phosphate 62.64
    4-methyl-2-pentanol 63.3
    propionitrile 232.27
    vinylene carbonate 221.31
    1,1,2-trichlorotrifluoroethane 402.0
    DMS 110.09
    cumene 46.54
    2-octanol 29.85
    2-hexanone 146.3
    octyl acetate 59.27
    limonene 47.49
    1,2-dimethoxyethane 553.78
    ethyl orthosilicate 58.69
    tributyl phosphate 56.78
    diacetone alcohol 191.12
    N,N-dimethylaniline 122.72
    acrylonitrile 292.17
    aniline 164.37
    1,3-propanediol 249.34
    bromobenzene 181.94
    dibromomethane 423.92
    1,1,2,2-tetrachloroethane 563.62
    2-methyl-cyclohexyl acetate 91.9
    tetrabutyl urea 77.53
    diisobutyl methanol 33.45
    2-phenylethanol 103.23
    styrene 94.75
    dioctyl adipate 87.91
    dimethyl sulfate 147.86
    ethyl butyrate 88.24
    methyl lactate 100.39
    butyl lactate 73.28
    diethyl carbonate 72.0
    propanediol butyl ether 129.89
    triethyl orthoformate 69.27
    p-tert-butyltoluene 30.25
    methyl 4-tert-butylbenzoate 120.19
    morpholine 650.12
    tert-butylamine 176.54
    n-dodecanol 26.17
    dimethoxymethane 271.25
    ethylene carbonate 174.3
    cyrene 177.17
    2-ethoxyethyl acetate 117.99
    2-ethylhexyl acetate 78.57
    1,2,4-trichlorobenzene 201.99
    4-methylpyridine 375.25
    dibutyl ether 66.63
    2,6-dimethyl-4-heptanol 33.45
    DEF 285.18
    dimethyl isosorbide 238.04
    tetrachloroethylene 324.98
    eugenol 123.67
    triacetin 154.45
    span 80 130.77
    1,4-butanediol 107.09
    1,1-dichloroethane 329.16
    2-methyl-1-pentanol 151.33
    methyl formate 201.08
    2-methyl-1-butanol 155.42
    n-decane 6.5
    butyronitrile 241.69
    3,7-dimethyl-1-octanol 56.77
    1-chlorooctane 31.54
    1-chlorotetradecane 14.43
    n-nonane 5.81
    undecane 4.94
    tert-butylcyclohexane 14.85
    cyclooctane 6.14
    cyclopentanol 221.77
    tetrahydropyran 378.85
    tert-amyl methyl ether 153.57
    2,5,8-trioxanonane 278.95
    1-hexene 73.43
    2-isopropoxyethanol 199.37
    2,2,2-trifluoroethanol 159.23
    methyl butyrate 166.43

    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