Hexanoic acid, 4-(acetyloxy)-, methyl ester

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  • Identifiers

    CAS number
    112059-09-3

    Molecular formula
    C9H16O4

    SMILES
    CCC(CCC(=O)OC)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.56%
    Winey 41.97%
    Sweet 38.67%
    Apple 33.33%
    Ethereal 33.15%
    Tropical 30.1%
    Fresh 29.44%
    Grape 28.62%
    Floral 26.88%
    Caramellic 25.73%

     

    Flavor
    Fruity 89.56%
    Sweet 52.62%
    Tropical 48.57%
    Pineapple 45.33%
    Bitter 36.82%
    Green 35.72%
    Fruit 34.85%
    Berry 34.76%
    Apple 33.87%
    Grape 31.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.84 (neutral)

    Molecular weight
    188.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    220°C

    Flash point

    • 99.69 ˚C est.

  • Synonyms

    • Hexanoic acid, 4-(acetyloxy)-, methyl ester
    • 112059-09-3
    • methyl 4-acetoxyhexanoate
    • Methyl hexanoate, 4-acetoxy
    • DTXSID70335573
    • WRENTVUAYOGUPV-UHFFFAOYSA-N
    • METHYL 4-(ACETYLOXY)HEXANOATE
    • 1H-Pyrazole-3-carbaldehyde N-(tert-butyl)thiosemicarbazone
    • 112059-09-3

  • Applications

    Methyl 4-acetoxyhexanoate (Hexanoic acid, 4-(acetyloxy)-, methyl ester; CAS 112059-09-3) is primarily used as a fragrance ingredient in perfumery and cosmetics, providing fruity and green notes; it is often evaluated for flavor applications and may appear in aroma formulations for foods or beverages. It can also serve as an intermediate in the synthesis of other fragrance compounds in industrial manufacturing, and may be used in household products such as air fresheners and cleaners as part of fragrance systems. It may act as a solvent or carrier in certain formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 381.67
    methanol 665.22
    isopropanol 311.6
    water 9.1
    ethyl acetate 227.86
    n-propanol 247.13
    acetone 605.06
    n-butanol 199.85
    acetonitrile 494.14
    DMF 1307.45
    toluene 102.63
    isobutanol 187.05
    1,4-dioxane 422.69
    methyl acetate 318.74
    THF 532.96
    2-butanone 360.67
    n-pentanol 143.47
    sec-butanol 237.34
    n-hexane 11.22
    ethylene glycol 122.19
    NMP 1071.67
    cyclohexane 9.32
    DMSO 1428.92
    n-butyl acetate 135.62
    n-octanol 44.25
    chloroform 629.98
    n-propyl acetate 122.1
    acetic acid 923.79
    dichloromethane 709.55
    cyclohexanone 441.02
    propylene glycol 127.97
    isopropyl acetate 140.3
    DMAc 1384.95
    2-ethoxyethanol 383.01
    isopentanol 188.02
    n-heptane 3.05
    ethyl formate 245.79
    1,2-dichloroethane 420.85
    n-hexanol 83.32
    2-methoxyethanol 683.68
    isobutyl acetate 83.08
    tetrachloromethane 75.56
    n-pentyl acetate 71.42
    transcutol 640.09
    n-heptanol 32.38
    ethylbenzene 69.25
    MIBK 136.51
    2-propoxyethanol 227.51
    tert-butanol 434.57
    MTBE 276.33
    2-butoxyethanol 103.78
    propionic acid 350.49
    o-xylene 91.56
    formic acid 526.71
    diethyl ether 169.77
    m-xylene 75.12
    p-xylene 101.39
    chlorobenzene 198.71
    dimethyl carbonate 119.7
    n-octane 2.05
    formamide 675.29
    cyclopentanone 565.18
    2-pentanone 222.62
    anisole 208.91
    cyclopentyl methyl ether 205.56
    gamma-butyrolactone 718.2
    1-methoxy-2-propanol 383.51
    pyridine 380.03
    3-pentanone 175.98
    furfural 767.74
    n-dodecane 2.49
    diethylene glycol 234.37
    diisopropyl ether 39.22
    tert-amyl alcohol 335.31
    acetylacetone 357.32
    n-hexadecane 2.91
    acetophenone 235.61
    methyl propionate 205.48
    isopentyl acetate 137.84
    trichloroethylene 824.68
    n-nonanol 38.78
    cyclohexanol 172.04
    benzyl alcohol 192.76
    2-ethylhexanol 50.49
    isooctanol 30.27
    dipropyl ether 43.13
    1,2-dichlorobenzene 214.14
    ethyl lactate 85.8
    propylene carbonate 347.92
    n-methylformamide 613.91
    2-pentanol 120.34
    n-pentane 7.47
    1-propoxy-2-propanol 124.15
    1-methoxy-2-propyl acetate 151.9
    2-(2-methoxypropoxy) propanol 173.44
    mesitylene 43.28
    ε-caprolactone 423.77
    p-cymene 33.4
    epichlorohydrin 670.82
    1,1,1-trichloroethane 316.7
    2-aminoethanol 221.56
    morpholine-4-carbaldehyde 798.84
    sulfolane 965.91
    2,2,4-trimethylpentane 9.78
    2-methyltetrahydrofuran 393.4
    n-hexyl acetate 119.53
    isooctane 4.77
    2-(2-butoxyethoxy)ethanol 190.49
    sec-butyl acetate 95.46
    tert-butyl acetate 179.0
    decalin 13.27
    glycerin 244.97
    diglyme 375.13
    acrylic acid 356.4
    isopropyl myristate 43.25
    n-butyric acid 352.27
    acetyl acetate 216.65
    di(2-ethylhexyl) phthalate 69.13
    ethyl propionate 118.25
    nitromethane 1388.9
    1,2-diethoxyethane 144.77
    benzonitrile 253.48
    trioctyl phosphate 37.23
    1-bromopropane 165.04
    gamma-valerolactone 825.09
    n-decanol 27.25
    triethyl phosphate 69.99
    4-methyl-2-pentanol 67.19
    propionitrile 243.72
    vinylene carbonate 343.66
    1,1,2-trichlorotrifluoroethane 597.65
    DMS 148.23
    cumene 50.69
    2-octanol 26.34
    2-hexanone 145.14
    octyl acetate 56.12
    limonene 48.27
    1,2-dimethoxyethane 572.88
    ethyl orthosilicate 64.41
    tributyl phosphate 61.4
    diacetone alcohol 236.14
    N,N-dimethylaniline 154.38
    acrylonitrile 373.75
    aniline 205.78
    1,3-propanediol 312.5
    bromobenzene 184.39
    dibromomethane 373.15
    1,1,2,2-tetrachloroethane 624.01
    2-methyl-cyclohexyl acetate 98.57
    tetrabutyl urea 82.95
    diisobutyl methanol 33.06
    2-phenylethanol 114.28
    styrene 93.0
    dioctyl adipate 86.63
    dimethyl sulfate 330.7
    ethyl butyrate 90.8
    methyl lactate 150.77
    butyl lactate 81.06
    diethyl carbonate 81.54
    propanediol butyl ether 131.71
    triethyl orthoformate 70.56
    p-tert-butyltoluene 32.26
    methyl 4-tert-butylbenzoate 142.22
    morpholine 571.03
    tert-butylamine 206.36
    n-dodecanol 20.21
    dimethoxymethane 364.72
    ethylene carbonate 256.78
    cyrene 212.37
    2-ethoxyethyl acetate 132.1
    2-ethylhexyl acetate 106.42
    1,2,4-trichlorobenzene 269.79
    4-methylpyridine 498.61
    dibutyl ether 51.75
    2,6-dimethyl-4-heptanol 33.06
    DEF 393.34
    dimethyl isosorbide 286.8
    tetrachloroethylene 367.58
    eugenol 139.75
    triacetin 164.65
    span 80 117.99
    1,4-butanediol 121.73
    1,1-dichloroethane 358.72
    2-methyl-1-pentanol 148.16
    methyl formate 418.99
    2-methyl-1-butanol 180.34
    n-decane 4.1
    butyronitrile 233.13
    3,7-dimethyl-1-octanol 55.85
    1-chlorooctane 25.69
    1-chlorotetradecane 10.6
    n-nonane 3.61
    undecane 3.07
    tert-butylcyclohexane 12.53
    cyclooctane 3.17
    cyclopentanol 219.17
    tetrahydropyran 271.42
    tert-amyl methyl ether 200.96
    2,5,8-trioxanonane 268.56
    1-hexene 52.23
    2-isopropoxyethanol 199.19
    2,2,2-trifluoroethanol 326.73
    methyl butyrate 184.48

    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