Methyl 4-acetoxyoctanoate

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  • Identifiers

    CAS number
    60121-04-2

    Molecular formula
    C11H20O4

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

    Retention indicies (RI)

    • Carbowax: 1855.0

  • Odor profile

    Fragrance
    Fruity 81.08%
    Winey 43.05%
    Floral 42.45%
    Sweet 34.93%
    Oily 34.84%
    Tropical 31.38%
    Fresh 29.92%
    Jasmin 26.3%
    Herbal 26.26%
    Green 26.08%

     

    Flavor
    Fruity 86.2%
    Tropical 51.75%
    Pineapple 47.26%
    Sweet 46.89%
    Green 44.05%
    Fruit 37.35%
    Berry 36.7%
    Apple 33.3%
    Fresh 31.55%
    Grape 31.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.91 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 118.42 ˚C est.

  • Synonyms

    • methyl 4-acetoxyoctanoate
    • 60121-04-2
    • DTXSID30335574
    • methyl4-acetoxyoctanoate
    • DTXCID80286663

  • Applications

    Methyl 4-acetoxyoctanoate (CAS 60121-04-2) is used primarily as an aroma-chemical intermediate and fragrance ingredient in perfumery, contributing fruity and green notes. It may be employed in cosmetics and personal care formulations as a fragrance component and as a solvent for other actives. It can serve as a flavor-related ester in select flavor applications, subject to regulatory approval. In industrial manufacturing it is often an intermediate for the synthesis of other esters or related chemicals and may function as a processing aid or solvent in coatings and inks. It can also find use in cleaning products as a fragrance ingredient and solvent, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 659.57
    methanol 1034.36
    isopropanol 443.51
    water 2.0
    ethyl acetate 391.07
    n-propanol 403.31
    acetone 943.57
    n-butanol 328.87
    acetonitrile 646.99
    DMF 1662.82
    toluene 173.79
    isobutanol 293.13
    1,4-dioxane 637.7
    methyl acetate 430.8
    THF 842.56
    2-butanone 522.01
    n-pentanol 251.6
    sec-butanol 343.47
    n-hexane 16.87
    ethylene glycol 147.66
    NMP 1312.77
    cyclohexane 17.93
    DMSO 2065.55
    n-butyl acetate 276.01
    n-octanol 64.42
    chloroform 1098.17
    n-propyl acetate 236.84
    acetic acid 1291.23
    dichloromethane 1055.44
    cyclohexanone 740.67
    propylene glycol 185.16
    isopropyl acetate 262.6
    DMAc 1716.03
    2-ethoxyethanol 539.85
    isopentanol 302.93
    n-heptane 3.91
    ethyl formate 334.65
    1,2-dichloroethane 676.77
    n-hexanol 154.18
    2-methoxyethanol 879.76
    isobutyl acetate 173.95
    tetrachloromethane 121.2
    n-pentyl acetate 130.68
    transcutol 1181.12
    n-heptanol 53.31
    ethylbenzene 112.53
    MIBK 243.67
    2-propoxyethanol 370.51
    tert-butanol 628.04
    MTBE 409.96
    2-butoxyethanol 174.67
    propionic acid 488.96
    o-xylene 140.78
    formic acid 534.41
    diethyl ether 282.22
    m-xylene 126.45
    p-xylene 157.23
    chlorobenzene 324.01
    dimethyl carbonate 159.5
    n-octane 2.42
    formamide 746.26
    cyclopentanone 835.56
    2-pentanone 365.45
    anisole 296.66
    cyclopentyl methyl ether 332.6
    gamma-butyrolactone 949.21
    1-methoxy-2-propanol 539.41
    pyridine 584.47
    3-pentanone 270.71
    furfural 978.65
    n-dodecane 2.8
    diethylene glycol 334.69
    diisopropyl ether 65.2
    tert-amyl alcohol 470.35
    acetylacetone 561.69
    n-hexadecane 3.31
    acetophenone 328.42
    methyl propionate 307.71
    isopentyl acetate 267.51
    trichloroethylene 1332.02
    n-nonanol 57.38
    cyclohexanol 290.61
    benzyl alcohol 288.18
    2-ethylhexanol 87.84
    isooctanol 49.3
    dipropyl ether 73.09
    1,2-dichlorobenzene 324.98
    ethyl lactate 131.3
    propylene carbonate 515.12
    n-methylformamide 724.87
    2-pentanol 190.25
    n-pentane 10.81
    1-propoxy-2-propanol 217.06
    1-methoxy-2-propyl acetate 279.83
    2-(2-methoxypropoxy) propanol 254.32
    mesitylene 68.99
    ε-caprolactone 657.26
    p-cymene 52.35
    epichlorohydrin 954.4
    1,1,1-trichloroethane 555.63
    2-aminoethanol 308.72
    morpholine-4-carbaldehyde 1008.49
    sulfolane 1337.89
    2,2,4-trimethylpentane 12.34
    2-methyltetrahydrofuran 594.39
    n-hexyl acetate 198.7
    isooctane 7.17
    2-(2-butoxyethoxy)ethanol 312.21
    sec-butyl acetate 182.62
    tert-butyl acetate 314.91
    decalin 21.98
    glycerin 314.63
    diglyme 595.62
    acrylic acid 467.39
    isopropyl myristate 65.53
    n-butyric acid 589.04
    acetyl acetate 354.93
    di(2-ethylhexyl) phthalate 103.08
    ethyl propionate 208.05
    nitromethane 1723.65
    1,2-diethoxyethane 255.61
    benzonitrile 368.54
    trioctyl phosphate 56.91
    1-bromopropane 291.93
    gamma-valerolactone 1121.9
    n-decanol 38.2
    triethyl phosphate 106.67
    4-methyl-2-pentanol 110.71
    propionitrile 354.23
    vinylene carbonate 483.51
    1,1,2-trichlorotrifluoroethane 894.42
    DMS 228.74
    cumene 77.77
    2-octanol 40.25
    2-hexanone 260.01
    octyl acetate 86.45
    limonene 78.13
    1,2-dimethoxyethane 811.99
    ethyl orthosilicate 98.52
    tributyl phosphate 96.8
    diacetone alcohol 376.64
    N,N-dimethylaniline 205.99
    acrylonitrile 495.27
    aniline 317.92
    1,3-propanediol 440.75
    bromobenzene 325.37
    dibromomethane 611.48
    1,1,2,2-tetrachloroethane 1135.86
    2-methyl-cyclohexyl acetate 164.4
    tetrabutyl urea 122.49
    diisobutyl methanol 53.92
    2-phenylethanol 185.77
    styrene 160.95
    dioctyl adipate 139.01
    dimethyl sulfate 406.43
    ethyl butyrate 163.05
    methyl lactate 197.94
    butyl lactate 146.27
    diethyl carbonate 136.18
    propanediol butyl ether 214.7
    triethyl orthoformate 119.61
    p-tert-butyltoluene 49.31
    methyl 4-tert-butylbenzoate 204.78
    morpholine 899.26
    tert-butylamine 294.82
    n-dodecanol 27.71
    dimethoxymethane 490.68
    ethylene carbonate 383.37
    cyrene 286.97
    2-ethoxyethyl acetate 241.4
    2-ethylhexyl acetate 199.23
    1,2,4-trichlorobenzene 414.68
    4-methylpyridine 716.21
    dibutyl ether 84.73
    2,6-dimethyl-4-heptanol 53.92
    DEF 581.55
    dimethyl isosorbide 397.16
    tetrachloroethylene 662.45
    eugenol 202.59
    triacetin 261.43
    span 80 193.62
    1,4-butanediol 175.33
    1,1-dichloroethane 603.3
    2-methyl-1-pentanol 260.24
    methyl formate 466.29
    2-methyl-1-butanol 285.76
    n-decane 4.97
    butyronitrile 366.74
    3,7-dimethyl-1-octanol 86.69
    1-chlorooctane 37.45
    1-chlorotetradecane 13.9
    n-nonane 4.33
    undecane 3.52
    tert-butylcyclohexane 18.53
    cyclooctane 4.92
    cyclopentanol 338.32
    tetrahydropyran 473.05
    tert-amyl methyl ether 294.61
    2,5,8-trioxanonane 401.93
    1-hexene 93.11
    2-isopropoxyethanol 315.84
    2,2,2-trifluoroethanol 381.85
    methyl butyrate 323.46

    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

Botanical

Name CAS Botanical Proportion
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.1%