Methyl 3-acetoxyoctanoate

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  • Identifiers

    CAS number
    35234-21-0

    Molecular formula
    C11H20O4

    SMILES
    CCCCCC(CC(=O)OC)OC(=O)C

  • Odor profile

    Fragrance
    Fruity 86.95%
    Green 74.88%
    Floral 51.04%
    Winey 49.84%
    Tropical 49.41%
    Sweet 41.7%
    Waxy 41.28%
    Apple 41.22%
    Fresh 41.17%
    Pineapple 33.35%

     

    Flavor
    Fruity 81.76%
    Tropical 49.73%
    Green 48.24%
    Sweet 40.72%
    Pineapple 38.04%
    Floral 35.32%
    Woody 35.21%
    Fruit 35.14%
    Fresh 32.42%
    Oily 32.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.75 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 105.71 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • methyl 3-acetoxyoctanoate
    • 35234-21-0
    • Methyl 3-(acetoxy)octanoate
    • methyl 3-acetyloxyoctanoate
    • 16KH805BNJ
    • EINECS 252-452-5
    • UNII-16KH805BNJ
    • FEMA NO. 4454
    • DTXSID80865755
    • METHYL 3-(ACETYLOXY)OCTANOATE
    • (+/-)-METHYL 3-ACETOXYOCTANOATE
    • METHYL 3-ACETOXYOCTANOATE, (+/-)-
    • Octanoic acid, 3-(acetyloxy)-, methyl ester
    • SCHEMBL18339265
    • DTXCID00814124
    • beta-acetoxy octanoic acid methyl ester
    • NS00054709
    • Q27251824
    • 252-452-5

  • Applications

    Methyl 3-acetoxyoctanoate, CAS 35234-21-0, is primarily used as a fragrance and aroma chemical in the fragrance industry, contributing fruity and floral notes in perfume formulations; it is commonly evaluated as a flavor/aroma intermediate in the broader flavor and fragrance chain; in cosmetics and personal care it can serve as a fragrance ingredient or a solvent/processing aid in creams, lotions, and other products; in household care products it functions as an odorant component in air fresheners and related formulations; in industrial manufacturing it is used as an intermediate for the synthesis of other acetylated esters and related compounds; in coatings and inks it may act as a solvent or additive to adjust aroma release and formulation properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 931.6
    methanol 1582.67
    isopropanol 630.03
    water 4.46
    ethyl acetate 609.23
    n-propanol 555.74
    acetone 1534.76
    n-butanol 478.14
    acetonitrile 640.29
    DMF 2923.88
    toluene 197.17
    isobutanol 416.29
    1,4-dioxane 870.91
    methyl acetate 567.64
    THF 1576.19
    2-butanone 654.42
    n-pentanol 292.85
    sec-butanol 411.79
    n-hexane 19.12
    ethylene glycol 323.14
    NMP 2878.2
    cyclohexane 27.66
    DMSO 2885.34
    n-butyl acetate 282.53
    n-octanol 82.43
    chloroform 1318.05
    n-propyl acetate 274.8
    acetic acid 2218.17
    dichloromethane 1192.11
    cyclohexanone 1274.47
    propylene glycol 436.91
    isopropyl acetate 382.74
    DMAc 2275.53
    2-ethoxyethanol 562.84
    isopentanol 406.13
    n-heptane 5.42
    ethyl formate 429.61
    1,2-dichloroethane 844.63
    n-hexanol 194.26
    2-methoxyethanol 1267.11
    isobutyl acetate 189.29
    tetrachloromethane 126.46
    n-pentyl acetate 162.5
    transcutol 1760.74
    n-heptanol 68.46
    ethylbenzene 110.62
    MIBK 340.01
    2-propoxyethanol 496.21
    tert-butanol 803.81
    MTBE 404.87
    2-butoxyethanol 215.97
    propionic acid 855.14
    o-xylene 164.02
    formic acid 930.76
    diethyl ether 312.23
    m-xylene 178.08
    p-xylene 154.34
    chlorobenzene 412.65
    dimethyl carbonate 310.64
    n-octane 2.75
    formamide 1118.06
    cyclopentanone 1570.58
    2-pentanone 593.97
    anisole 304.39
    cyclopentyl methyl ether 657.05
    gamma-butyrolactone 2023.85
    1-methoxy-2-propanol 870.17
    pyridine 688.16
    3-pentanone 387.85
    furfural 1552.55
    n-dodecane 3.22
    diethylene glycol 502.94
    diisopropyl ether 84.38
    tert-amyl alcohol 523.3
    acetylacetone 917.16
    n-hexadecane 3.89
    acetophenone 390.06
    methyl propionate 564.85
    isopentyl acetate 275.65
    trichloroethylene 1761.0
    n-nonanol 75.61
    cyclohexanol 527.69
    benzyl alcohol 339.76
    2-ethylhexanol 104.84
    isooctanol 61.76
    dipropyl ether 92.21
    1,2-dichlorobenzene 385.28
    ethyl lactate 186.86
    propylene carbonate 909.85
    n-methylformamide 1129.41
    2-pentanol 258.83
    n-pentane 13.53
    1-propoxy-2-propanol 305.24
    1-methoxy-2-propyl acetate 367.61
    2-(2-methoxypropoxy) propanol 342.84
    mesitylene 102.78
    ε-caprolactone 1085.32
    p-cymene 59.47
    epichlorohydrin 1596.26
    1,1,1-trichloroethane 671.37
    2-aminoethanol 548.79
    morpholine-4-carbaldehyde 1704.53
    sulfolane 2603.16
    2,2,4-trimethylpentane 14.54
    2-methyltetrahydrofuran 936.48
    n-hexyl acetate 269.52
    isooctane 10.18
    2-(2-butoxyethoxy)ethanol 428.94
    sec-butyl acetate 205.45
    tert-butyl acetate 434.49
    decalin 24.82
    glycerin 629.3
    diglyme 766.98
    acrylic acid 876.56
    isopropyl myristate 84.48
    n-butyric acid 947.06
    acetyl acetate 531.05
    di(2-ethylhexyl) phthalate 131.83
    ethyl propionate 286.11
    nitromethane 2742.05
    1,2-diethoxyethane 285.59
    benzonitrile 420.95
    trioctyl phosphate 76.63
    1-bromopropane 300.06
    gamma-valerolactone 2034.8
    n-decanol 52.85
    triethyl phosphate 129.65
    4-methyl-2-pentanol 142.38
    propionitrile 385.83
    vinylene carbonate 814.99
    1,1,2-trichlorotrifluoroethane 1363.29
    DMS 329.89
    cumene 83.11
    2-octanol 49.28
    2-hexanone 293.8
    octyl acetate 113.36
    limonene 94.74
    1,2-dimethoxyethane 866.54
    ethyl orthosilicate 117.89
    tributyl phosphate 122.14
    diacetone alcohol 592.67
    N,N-dimethylaniline 231.2
    acrylonitrile 574.69
    aniline 439.32
    1,3-propanediol 679.38
    bromobenzene 386.34
    dibromomethane 677.0
    1,1,2,2-tetrachloroethane 1427.7
    2-methyl-cyclohexyl acetate 204.62
    tetrabutyl urea 165.91
    diisobutyl methanol 65.2
    2-phenylethanol 227.89
    styrene 142.67
    dioctyl adipate 177.66
    dimethyl sulfate 742.06
    ethyl butyrate 194.38
    methyl lactate 394.12
    butyl lactate 193.68
    diethyl carbonate 158.34
    propanediol butyl ether 323.11
    triethyl orthoformate 150.7
    p-tert-butyltoluene 57.15
    methyl 4-tert-butylbenzoate 277.82
    morpholine 1261.79
    tert-butylamine 372.58
    n-dodecanol 37.9
    dimethoxymethane 776.12
    ethylene carbonate 626.51
    cyrene 414.58
    2-ethoxyethyl acetate 287.71
    2-ethylhexyl acetate 205.1
    1,2,4-trichlorobenzene 514.52
    4-methylpyridine 881.11
    dibutyl ether 97.98
    2,6-dimethyl-4-heptanol 65.2
    DEF 876.94
    dimethyl isosorbide 579.32
    tetrachloroethylene 772.64
    eugenol 255.34
    triacetin 373.67
    span 80 280.21
    1,4-butanediol 240.43
    1,1-dichloroethane 770.4
    2-methyl-1-pentanol 269.04
    methyl formate 778.83
    2-methyl-1-butanol 388.57
    n-decane 5.46
    butyronitrile 429.99
    3,7-dimethyl-1-octanol 101.77
    1-chlorooctane 43.73
    1-chlorotetradecane 16.38
    n-nonane 4.82
    undecane 4.02
    tert-butylcyclohexane 21.97
    cyclooctane 7.56
    cyclopentanol 655.68
    tetrahydropyran 718.06
    tert-amyl methyl ether 303.94
    2,5,8-trioxanonane 543.73
    1-hexene 92.18
    2-isopropoxyethanol 338.25
    2,2,2-trifluoroethanol 667.7
    methyl butyrate 410.55

    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