Hexyl isooctanoate

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  • Identifiers

    CAS number
    84878-24-0

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCOC(=O)CCCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.48%
    Oily 69.09%
    Herbal 66.35%
    Green 63.94%
    Winey 58.85%
    Sweet 49.33%
    Apple 48.76%
    Fatty 44.58%
    Floral 42.42%
    Cognac 41.59%

     

    Flavor
    Fruity 63.07%
    Waxy 53.86%
    Green 53.08%
    Oily 48.68%
    Floral 43.39%
    Sweet 39.46%
    Soapy 39.13%
    Herbal 36.49%
    Tropical 36.42%
    Apple 32.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.07 (weak base)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 117.85 ˚C est.

  • Synonyms

    • Hexyl isooctanoate
    • 84878-24-0
    • EINECS 284-414-9
    • HEXYL 6-METHYLHEPTANOATE
    • LOPXMXZPNBCEPH-UHFFFAOYSA-N
    • DTXSID901005161
    • 84878-24-0

  • Applications

    Hexyl isooctanoate (CAS 84878-24-0) is primarily used as a fragrance ingredient in perfumery and cosmetics, contributing fruity notes to perfumes, lotions, and soaps. It also serves as a solvent or carrier in fragrance and flavor formulations and is commonly evaluated for use in household products such as air fresheners and cleaners. It may be used as a flavor/aroma ingredient in food processing contexts, depending on regulatory allowances. In coatings and inks, it can function as a processing solvent or carrier, and it may be considered as an auxiliary in polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8706.37
    methanol 8034.89
    isopropanol 7341.89
    water 0.14
    ethyl acetate 12511.25
    n-propanol 7032.73
    acetone 19720.44
    n-butanol 6746.18
    acetonitrile 7889.44
    DMF 12138.38
    toluene 4135.61
    isobutanol 6110.25
    1,4-dioxane 8424.99
    methyl acetate 7067.52
    THF 14486.77
    2-butanone 13153.33
    n-pentanol 4199.41
    sec-butanol 6826.87
    n-hexane 2731.78
    ethylene glycol 529.72
    NMP 9286.79
    cyclohexane 2646.87
    DMSO 14966.5
    n-butyl acetate 8974.9
    n-octanol 1841.18
    chloroform 15213.39
    n-propyl acetate 7945.76
    acetic acid 5153.3
    dichloromethane 15462.95
    cyclohexanone 17480.1
    propylene glycol 1194.21
    isopropyl acetate 8466.08
    DMAc 8062.56
    2-ethoxyethanol 4761.42
    isopentanol 6778.14
    n-heptane 640.19
    ethyl formate 4645.02
    1,2-dichloroethane 14175.97
    n-hexanol 4106.13
    2-methoxyethanol 7543.54
    isobutyl acetate 4408.47
    tetrachloromethane 3101.35
    n-pentyl acetate 4978.37
    transcutol 17689.65
    n-heptanol 1624.87
    ethylbenzene 2308.46
    MIBK 6832.84
    2-propoxyethanol 5626.89
    tert-butanol 8783.28
    MTBE 12652.23
    2-butoxyethanol 3189.72
    propionic acid 4778.6
    o-xylene 2508.38
    formic acid 1078.11
    diethyl ether 11557.19
    m-xylene 2811.06
    p-xylene 3138.97
    chlorobenzene 5709.57
    dimethyl carbonate 1788.51
    n-octane 242.8
    formamide 2187.86
    cyclopentanone 14464.08
    2-pentanone 12866.9
    anisole 3875.57
    cyclopentyl methyl ether 10315.67
    gamma-butyrolactone 11804.03
    1-methoxy-2-propanol 6698.71
    pyridine 9063.35
    3-pentanone 7738.13
    furfural 7890.69
    n-dodecane 122.99
    diethylene glycol 2598.67
    diisopropyl ether 3565.96
    tert-amyl alcohol 8159.0
    acetylacetone 9963.58
    n-hexadecane 154.43
    acetophenone 3602.03
    methyl propionate 6877.25
    isopentyl acetate 7764.56
    trichloroethylene 21414.22
    n-nonanol 1486.51
    cyclohexanol 7460.68
    benzyl alcohol 2592.77
    2-ethylhexanol 2829.9
    isooctanol 1530.32
    dipropyl ether 4252.25
    1,2-dichlorobenzene 5241.55
    ethyl lactate 1738.31
    propylene carbonate 6051.23
    n-methylformamide 5315.6
    2-pentanol 5536.42
    n-pentane 1409.58
    1-propoxy-2-propanol 5055.36
    1-methoxy-2-propyl acetate 5803.18
    2-(2-methoxypropoxy) propanol 2623.08
    mesitylene 1831.53
    ε-caprolactone 11477.37
    p-cymene 1173.93
    epichlorohydrin 13840.21
    1,1,1-trichloroethane 13453.34
    2-aminoethanol 1909.65
    morpholine-4-carbaldehyde 7472.68
    sulfolane 13790.57
    2,2,4-trimethylpentane 638.33
    2-methyltetrahydrofuran 14597.28
    n-hexyl acetate 6071.94
    isooctane 491.67
    2-(2-butoxyethoxy)ethanol 4098.99
    sec-butyl acetate 5645.33
    tert-butyl acetate 8473.49
    decalin 1074.63
    glycerin 1298.78
    diglyme 7869.61
    acrylic acid 2912.54
    isopropyl myristate 1598.3
    n-butyric acid 9333.48
    acetyl acetate 5511.49
    di(2-ethylhexyl) phthalate 1245.39
    ethyl propionate 6248.98
    nitromethane 10714.12
    1,2-diethoxyethane 7611.27
    benzonitrile 4435.57
    trioctyl phosphate 931.29
    1-bromopropane 9602.62
    gamma-valerolactone 15055.24
    n-decanol 966.1
    triethyl phosphate 1431.99
    4-methyl-2-pentanol 2889.83
    propionitrile 6304.07
    vinylene carbonate 4700.72
    1,1,2-trichlorotrifluoroethane 7499.35
    DMS 3398.85
    cumene 1401.34
    2-octanol 1509.27
    2-hexanone 8530.51
    octyl acetate 1936.42
    limonene 2356.23
    1,2-dimethoxyethane 8913.17
    ethyl orthosilicate 1513.76
    tributyl phosphate 1462.84
    diacetone alcohol 6440.71
    N,N-dimethylaniline 2309.78
    acrylonitrile 5912.18
    aniline 4668.76
    1,3-propanediol 3354.85
    bromobenzene 6607.67
    dibromomethane 11862.76
    1,1,2,2-tetrachloroethane 17876.67
    2-methyl-cyclohexyl acetate 3079.48
    tetrabutyl urea 1800.46
    diisobutyl methanol 1602.66
    2-phenylethanol 2584.23
    styrene 3211.47
    dioctyl adipate 2234.73
    dimethyl sulfate 2930.29
    ethyl butyrate 5201.66
    methyl lactate 2010.8
    butyl lactate 2986.27
    diethyl carbonate 2475.23
    propanediol butyl ether 3035.75
    triethyl orthoformate 2796.07
    p-tert-butyltoluene 1124.63
    methyl 4-tert-butylbenzoate 2468.71
    morpholine 12928.39
    tert-butylamine 6138.7
    n-dodecanol 682.4
    dimethoxymethane 6134.14
    ethylene carbonate 4730.06
    cyrene 1983.66
    2-ethoxyethyl acetate 5429.31
    2-ethylhexyl acetate 5970.9
    1,2,4-trichlorobenzene 5443.58
    4-methylpyridine 10289.05
    dibutyl ether 4697.63
    2,6-dimethyl-4-heptanol 1602.66
    DEF 11704.3
    dimethyl isosorbide 4307.8
    tetrachloroethylene 10613.4
    eugenol 2213.27
    triacetin 3676.04
    span 80 2571.77
    1,4-butanediol 1294.09
    1,1-dichloroethane 15053.44
    2-methyl-1-pentanol 4310.17
    methyl formate 3173.13
    2-methyl-1-butanol 6190.82
    n-decane 282.29
    butyronitrile 8312.93
    3,7-dimethyl-1-octanol 2241.9
    1-chlorooctane 1729.8
    1-chlorotetradecane 482.64
    n-nonane 318.89
    undecane 175.85
    tert-butylcyclohexane 920.32
    cyclooctane 688.77
    cyclopentanol 6593.73
    tetrahydropyran 15751.82
    tert-amyl methyl ether 7803.06
    2,5,8-trioxanonane 4057.8
    1-hexene 6636.27
    2-isopropoxyethanol 3869.62
    2,2,2-trifluoroethanol 1450.95
    methyl butyrate 9118.06

    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