Octanoic acid, 5-(acetyloxy)-, methyl ester

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  • Identifiers

    CAS number
    35234-23-2

    Molecular formula
    C11H20O4

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

    Retention indicies (RI)

    • Carbowax: 1869.0

  • Odor profile

    Fragrance
    Fruity 85.49%
    Winey 42.85%
    Sweet 40.16%
    Floral 39.28%
    Tropical 36.48%
    Fresh 33.02%
    Green 32.95%
    Oily 31.09%
    Apple 30.38%
    Grape 28.45%

     

    Flavor
    Fruity 89.1%
    Pineapple 51.42%
    Tropical 50.78%
    Sweet 47.31%
    Green 40.48%
    Fruit 38.59%
    Berry 35.01%
    Apple 34.41%
    Fresh 32.65%
    Grape 32.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.68 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 109.5 ˚C est.

  • Synonyms

    • Octanoic acid, 5-(acetyloxy)-, methyl ester
    • .delta.-Acetoxyoctanoic acid, methyl ester
    • 35234-23-2
    • methyl5-acetoxyoctanoate
    • Methyl 5-acetoxyoctanoate
    • methyl-5-acetoxy octanoate
    • Methyl 5-(acetyloxy)octanoate
    • DTXSID70337173
    • HDTOWGXOBDOTGE-UHFFFAOYSA-N

  • Applications

    Octanoic acid, 5-(acetyloxy)-, methyl ester (CAS 35234-23-2) is typically used as an intermediate in organic synthesis and as a processing aid in industrial formulations; it may function as a solvent or co-solvent for coatings, inks, and polymer formulations, and can act as a plasticizer or modifying agent in specialty polymers. In perfumery and cosmetics, it is employed as a fragrance component and as a solvent carrier for other ingredients. It is commonly evaluated for use as an ester precursor in fragrance-related synthesis and related applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1166.9
    methanol 2212.07
    isopropanol 898.03
    water 4.44
    ethyl acetate 744.32
    n-propanol 709.11
    acetone 1817.47
    n-butanol 551.79
    acetonitrile 1151.84
    DMF 2247.76
    toluene 247.11
    isobutanol 523.27
    1,4-dioxane 1011.35
    methyl acetate 657.04
    THF 1465.81
    2-butanone 719.62
    n-pentanol 415.22
    sec-butanol 570.38
    n-hexane 20.91
    ethylene glycol 241.58
    NMP 1920.98
    cyclohexane 26.52
    DMSO 2815.08
    n-butyl acetate 335.08
    n-octanol 137.88
    chloroform 1438.77
    n-propyl acetate 377.37
    acetic acid 2277.46
    dichloromethane 1562.53
    cyclohexanone 1240.61
    propylene glycol 380.76
    isopropyl acetate 475.15
    DMAc 1644.56
    2-ethoxyethanol 766.49
    isopentanol 450.66
    n-heptane 7.42
    ethyl formate 525.17
    1,2-dichloroethane 883.8
    n-hexanol 228.13
    2-methoxyethanol 1410.57
    isobutyl acetate 242.65
    tetrachloromethane 105.67
    n-pentyl acetate 230.38
    transcutol 1780.22
    n-heptanol 96.62
    ethylbenzene 141.04
    MIBK 378.8
    2-propoxyethanol 525.64
    tert-butanol 1036.2
    MTBE 517.54
    2-butoxyethanol 249.41
    propionic acid 895.43
    o-xylene 180.91
    formic acid 876.72
    diethyl ether 426.07
    m-xylene 198.66
    p-xylene 198.46
    chlorobenzene 448.1
    dimethyl carbonate 256.08
    n-octane 5.75
    formamide 1053.83
    cyclopentanone 1381.03
    2-pentanone 651.56
    anisole 366.09
    cyclopentyl methyl ether 608.77
    gamma-butyrolactone 1805.23
    1-methoxy-2-propanol 950.63
    pyridine 791.83
    3-pentanone 377.5
    furfural 1429.34
    n-dodecane 7.33
    diethylene glycol 470.33
    diisopropyl ether 102.39
    tert-amyl alcohol 695.75
    acetylacetone 957.5
    n-hexadecane 8.61
    acetophenone 416.77
    methyl propionate 554.03
    isopentyl acetate 295.86
    trichloroethylene 1724.98
    n-nonanol 115.91
    cyclohexanol 543.37
    benzyl alcohol 412.47
    2-ethylhexanol 119.37
    isooctanol 84.11
    dipropyl ether 125.34
    1,2-dichlorobenzene 406.44
    ethyl lactate 205.61
    propylene carbonate 859.97
    n-methylformamide 1124.91
    2-pentanol 335.88
    n-pentane 15.43
    1-propoxy-2-propanol 330.96
    1-methoxy-2-propyl acetate 382.73
    2-(2-methoxypropoxy) propanol 331.1
    mesitylene 107.46
    ε-caprolactone 1060.46
    p-cymene 69.83
    epichlorohydrin 1554.72
    1,1,1-trichloroethane 625.95
    2-aminoethanol 532.2
    morpholine-4-carbaldehyde 1450.55
    sulfolane 2041.32
    2,2,4-trimethylpentane 17.34
    2-methyltetrahydrofuran 917.78
    n-hexyl acetate 363.52
    isooctane 11.85
    2-(2-butoxyethoxy)ethanol 449.23
    sec-butyl acetate 254.46
    tert-butyl acetate 492.29
    decalin 27.65
    glycerin 508.64
    diglyme 808.1
    acrylic acid 781.51
    isopropyl myristate 114.49
    n-butyric acid 1024.3
    acetyl acetate 551.84
    di(2-ethylhexyl) phthalate 139.7
    ethyl propionate 335.15
    nitromethane 3074.61
    1,2-diethoxyethane 384.96
    benzonitrile 525.21
    trioctyl phosphate 88.02
    1-bromopropane 379.96
    gamma-valerolactone 1844.29
    n-decanol 81.17
    triethyl phosphate 132.63
    4-methyl-2-pentanol 171.52
    propionitrile 579.96
    vinylene carbonate 811.93
    1,1,2-trichlorotrifluoroethane 1011.5
    DMS 353.79
    cumene 97.51
    2-octanol 84.52
    2-hexanone 374.12
    octyl acetate 153.72
    limonene 104.11
    1,2-dimethoxyethane 1077.44
    ethyl orthosilicate 121.14
    tributyl phosphate 132.94
    diacetone alcohol 593.99
    N,N-dimethylaniline 240.1
    acrylonitrile 806.23
    aniline 452.03
    1,3-propanediol 705.59
    bromobenzene 441.24
    dibromomethane 860.76
    1,1,2,2-tetrachloroethane 1271.31
    2-methyl-cyclohexyl acetate 208.19
    tetrabutyl urea 174.62
    diisobutyl methanol 77.34
    2-phenylethanol 244.16
    styrene 194.5
    dioctyl adipate 210.41
    dimethyl sulfate 561.0
    ethyl butyrate 230.66
    methyl lactate 315.67
    butyl lactate 228.93
    diethyl carbonate 172.92
    propanediol butyl ether 353.19
    triethyl orthoformate 159.41
    p-tert-butyltoluene 65.38
    methyl 4-tert-butylbenzoate 291.63
    morpholine 1308.74
    tert-butylamine 444.96
    n-dodecanol 60.21
    dimethoxymethane 833.79
    ethylene carbonate 620.27
    cyrene 377.5
    2-ethoxyethyl acetate 358.16
    2-ethylhexyl acetate 215.32
    1,2,4-trichlorobenzene 500.02
    4-methylpyridine 1005.41
    dibutyl ether 164.32
    2,6-dimethyl-4-heptanol 77.34
    DEF 792.14
    dimethyl isosorbide 540.44
    tetrachloroethylene 677.96
    eugenol 275.53
    triacetin 442.44
    span 80 295.05
    1,4-butanediol 288.04
    1,1-dichloroethane 855.64
    2-methyl-1-pentanol 349.18
    methyl formate 821.82
    2-methyl-1-butanol 418.54
    n-decane 12.27
    butyronitrile 618.69
    3,7-dimethyl-1-octanol 141.58
    1-chlorooctane 76.32
    1-chlorotetradecane 30.14
    n-nonane 11.02
    undecane 9.12
    tert-butylcyclohexane 25.96
    cyclooctane 8.56
    cyclopentanol 643.75
    tetrahydropyran 827.5
    tert-amyl methyl ether 368.91
    2,5,8-trioxanonane 537.46
    1-hexene 121.27
    2-isopropoxyethanol 442.03
    2,2,2-trifluoroethanol 569.24
    methyl butyrate 482.8

    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 0.03%