Acetic acid, isooctyl ester

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  • Identifiers

    CAS number
    31565-19-2

    Molecular formula
    C10H20O2

    SMILES
    CC(C)CCCCCOC(=O)C

  • Odor profile

    Fragrance
    Fruity 86.07%
    Sweet 79.81%
    Herbal 66.15%
    Floral 60.69%
    Fresh 54.39%
    Green 50.49%
    Woody 48.08%
    Rose 43.78%
    Citrus 39.74%
    Waxy 34.86%

     

    Flavor
    Green 59.01%
    Bitter 55.74%
    Fruity 50.54%
    Floral 45.65%
    Herbal 43.06%
    Sweet 42.24%
    Rose 41.74%
    Tropical 41.26%
    Woody 39.79%
    Fruit 39.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.79 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 77.89 ˚C est.

  • Synonyms

    • Isooctyl acetate
    • 6-methylheptyl acetate
    • 31565-19-2
    • Acetic acid, isooctyl ester
    • Isooctanol, acetate
    • Acetic acid, isooctylester
    • 9Y25SYG8D5
    • 1-Heptanol, 6-methyl-, 1-acetate
    • EINECS 250-701-2
    • DTXSID5067635
    • 36097-34-4
    • i-Octylacetat
    • UNII-9Y25SYG8D5
    • SCHEMBL333496
    • DTXCID5038385
    • ISOOCTYL ALCOHOL, ACETATE
    • CHEBI:179546
    • AKOS006275655
    • DB-370614
    • NS00029132

  • Applications

    Acetic acid, isooctyl ester (CAS 31565-19-2), commonly known as isooctyl acetate, is widely used as a fragrance ingredient and solvent in fragrance and flavor applications; it also serves as a solvent for coatings, inks, and adhesives in industrial manufacturing, and can act as a processing aid for polymers and plastics; in cosmetics and personal care it functions as a carrier solvent and contributes to aroma; in household products and cleaning formulations it provides solvency and fragrance performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3156.02
    methanol 3316.5
    isopropanol 2609.55
    water 0.25
    ethyl acetate 1642.3
    n-propanol 2251.77
    acetone 3177.01
    n-butanol 2078.58
    acetonitrile 1399.02
    DMF 2008.78
    toluene 656.82
    isobutanol 1741.78
    1,4-dioxane 2218.42
    methyl acetate 1253.92
    THF 3505.17
    2-butanone 2088.83
    n-pentanol 1432.99
    sec-butanol 1995.21
    n-hexane 667.05
    ethylene glycol 303.4
    NMP 1587.18
    cyclohexane 430.65
    DMSO 2642.55
    n-butyl acetate 1421.16
    n-octanol 526.61
    chloroform 3491.32
    n-propyl acetate 1116.79
    acetic acid 1376.55
    dichloromethane 2620.34
    cyclohexanone 2704.16
    propylene glycol 728.48
    isopropyl acetate 1116.75
    DMAc 1383.05
    2-ethoxyethanol 1432.33
    isopentanol 1759.42
    n-heptane 155.61
    ethyl formate 787.2
    1,2-dichloroethane 1781.41
    n-hexanol 1445.69
    2-methoxyethanol 2195.09
    isobutyl acetate 723.03
    tetrachloromethane 567.18
    n-pentyl acetate 722.47
    transcutol 4219.48
    n-heptanol 468.4
    ethylbenzene 412.46
    MIBK 1040.81
    2-propoxyethanol 1760.81
    tert-butanol 2849.4
    MTBE 2380.49
    2-butoxyethanol 811.0
    propionic acid 1253.4
    o-xylene 421.31
    formic acid 331.62
    diethyl ether 2096.56
    m-xylene 505.81
    p-xylene 512.58
    chlorobenzene 866.29
    dimethyl carbonate 236.94
    n-octane 54.11
    formamide 429.4
    cyclopentanone 2399.41
    2-pentanone 1826.44
    anisole 774.39
    cyclopentyl methyl ether 1979.64
    gamma-butyrolactone 2021.3
    1-methoxy-2-propanol 1881.36
    pyridine 1558.32
    3-pentanone 1120.69
    furfural 1493.88
    n-dodecane 32.94
    diethylene glycol 949.51
    diisopropyl ether 552.05
    tert-amyl alcohol 2286.74
    acetylacetone 1345.6
    n-hexadecane 39.3
    acetophenone 654.33
    methyl propionate 1012.18
    isopentyl acetate 1237.49
    trichloroethylene 2938.72
    n-nonanol 431.09
    cyclohexanol 1876.47
    benzyl alcohol 675.79
    2-ethylhexanol 807.6
    isooctanol 403.08
    dipropyl ether 924.49
    1,2-dichlorobenzene 742.95
    ethyl lactate 416.37
    propylene carbonate 1094.86
    n-methylformamide 957.98
    2-pentanol 1430.88
    n-pentane 311.21
    1-propoxy-2-propanol 1450.8
    1-methoxy-2-propyl acetate 1087.47
    2-(2-methoxypropoxy) propanol 799.08
    mesitylene 324.58
    ε-caprolactone 1879.5
    p-cymene 247.46
    epichlorohydrin 2357.03
    1,1,1-trichloroethane 1987.18
    2-aminoethanol 945.14
    morpholine-4-carbaldehyde 1640.97
    sulfolane 2529.29
    2,2,4-trimethylpentane 131.89
    2-methyltetrahydrofuran 3144.81
    n-hexyl acetate 1063.33
    isooctane 102.19
    2-(2-butoxyethoxy)ethanol 1186.17
    sec-butyl acetate 790.67
    tert-butyl acetate 1229.3
    decalin 197.1
    glycerin 655.58
    diglyme 1870.07
    acrylic acid 774.61
    isopropyl myristate 330.65
    n-butyric acid 1984.0
    acetyl acetate 720.58
    di(2-ethylhexyl) phthalate 318.41
    ethyl propionate 874.37
    nitromethane 1590.98
    1,2-diethoxyethane 1429.41
    benzonitrile 877.27
    trioctyl phosphate 237.17
    1-bromopropane 1530.64
    gamma-valerolactone 2607.44
    n-decanol 294.18
    triethyl phosphate 290.63
    4-methyl-2-pentanol 715.76
    propionitrile 1234.53
    vinylene carbonate 867.89
    1,1,2-trichlorotrifluoroethane 1743.34
    DMS 569.42
    cumene 283.54
    2-octanol 369.24
    2-hexanone 1420.46
    octyl acetate 418.21
    limonene 455.43
    1,2-dimethoxyethane 2164.87
    ethyl orthosilicate 317.38
    tributyl phosphate 335.1
    diacetone alcohol 1360.87
    N,N-dimethylaniline 482.88
    acrylonitrile 1174.32
    aniline 978.46
    1,3-propanediol 1205.0
    bromobenzene 935.17
    dibromomethane 2131.3
    1,1,2,2-tetrachloroethane 2832.41
    2-methyl-cyclohexyl acetate 654.46
    tetrabutyl urea 384.02
    diisobutyl methanol 412.84
    2-phenylethanol 660.0
    styrene 521.33
    dioctyl adipate 505.4
    dimethyl sulfate 417.84
    ethyl butyrate 816.32
    methyl lactate 495.78
    butyl lactate 589.31
    diethyl carbonate 433.63
    propanediol butyl ether 924.88
    triethyl orthoformate 519.5
    p-tert-butyltoluene 246.59
    methyl 4-tert-butylbenzoate 539.26
    morpholine 3282.35
    tert-butylamine 1843.11
    n-dodecanol 209.51
    dimethoxymethane 1071.8
    ethylene carbonate 790.06
    cyrene 618.7
    2-ethoxyethyl acetate 869.56
    2-ethylhexyl acetate 908.62
    1,2,4-trichlorobenzene 891.68
    4-methylpyridine 1742.56
    dibutyl ether 852.53
    2,6-dimethyl-4-heptanol 412.84
    DEF 1497.59
    dimethyl isosorbide 1149.84
    tetrachloroethylene 1692.86
    eugenol 541.97
    triacetin 811.66
    span 80 804.91
    1,4-butanediol 502.41
    1,1-dichloroethane 2326.44
    2-methyl-1-pentanol 1257.3
    methyl formate 561.17
    2-methyl-1-butanol 1630.98
    n-decane 70.72
    butyronitrile 1553.23
    3,7-dimethyl-1-octanol 615.43
    1-chlorooctane 360.96
    1-chlorotetradecane 108.34
    n-nonane 78.89
    undecane 45.59
    tert-butylcyclohexane 202.79
    cyclooctane 123.45
    cyclopentanol 1821.64
    tetrahydropyran 3356.87
    tert-amyl methyl ether 1473.21
    2,5,8-trioxanonane 1173.29
    1-hexene 1656.45
    2-isopropoxyethanol 1087.53
    2,2,2-trifluoroethanol 336.99
    methyl butyrate 1233.54

    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