2-Pentyl hexanoate

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  • Identifiers

    CAS number
    88164-61-8

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(=O)OC(C)CCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.61%
    Green 79.21%
    Apple 65.4%
    Winey 55.27%
    Pineapple 52.83%
    Banana 51.26%
    Sweet 49.75%
    Waxy 45.86%
    Tropical 45.73%
    Oily 44.59%

     

    Flavor
    Fruity 81.92%
    Green 59.64%
    Pineapple 52.23%
    Herbal 44.2%
    Tropical 43.73%
    Apple 36.82%
    Sweet 34.91%
    Fruit 32.43%
    Banana 31.11%
    Berry 31.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.09 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    212°C

    Flash point

    • 83.36 ˚C est.

  • Synonyms

    • 2-Pentyl hexanoate
    • Hexanoic acid, 1-methylbutyl ester
    • RefChem:477884
    • pentan-2-yl hexanoate
    • 88164-61-8
    • 2-Pentanyl hexanoate
    • SCHEMBL7178425
    • DTXSID70868997
    • NS00123101
    • 88164-61-8

  • Applications

    2-Pentyl hexanoate (CAS 88164-61-8) is an ester of hexanoic acid and pentan-2-ol and is used as a fragrance ingredient with practical applications in perfumery and personal care products; it may be used as a flavor component in foods and beverages; it serves as an odorant or fragrance additive in household cleaning products; it is used in coatings and inks to impart or retain aroma; and it can be incorporated into certain polymer/plastic formulations as a fragrance additive or scent-release component. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14017.5
    methanol 15234.39
    isopropanol 11616.78
    water 1.24
    ethyl acetate 9628.46
    n-propanol 10027.66
    acetone 16363.3
    n-butanol 9445.97
    acetonitrile 9705.41
    DMF 9808.75
    toluene 3292.31
    isobutanol 8230.48
    1,4-dioxane 10434.83
    methyl acetate 5680.94
    THF 14839.06
    2-butanone 8353.45
    n-pentanol 5811.87
    sec-butanol 8914.39
    n-hexane 3183.99
    ethylene glycol 1043.36
    NMP 7942.01
    cyclohexane 4677.28
    DMSO 9315.0
    n-butyl acetate 8529.25
    n-octanol 2608.1
    chloroform 16761.76
    n-propyl acetate 4829.41
    acetic acid 9029.52
    dichloromethane 14716.53
    cyclohexanone 14006.89
    propylene glycol 1833.25
    isopropyl acetate 6020.49
    DMAc 5601.07
    2-ethoxyethanol 4148.97
    isopentanol 8197.99
    n-heptane 1183.95
    ethyl formate 5001.1
    1,2-dichloroethane 9645.9
    n-hexanol 6773.29
    2-methoxyethanol 7234.94
    isobutyl acetate 2865.59
    tetrachloromethane 2653.82
    n-pentyl acetate 4129.25
    transcutol 11301.88
    n-heptanol 2139.23
    ethylbenzene 1740.71
    MIBK 4573.88
    2-propoxyethanol 6348.38
    tert-butanol 10974.53
    MTBE 10116.51
    2-butoxyethanol 2900.28
    propionic acid 5548.99
    o-xylene 1690.73
    formic acid 1838.95
    diethyl ether 10866.29
    m-xylene 1883.26
    p-xylene 2506.04
    chlorobenzene 4994.6
    dimethyl carbonate 1326.22
    n-octane 434.12
    formamide 2363.49
    cyclopentanone 10309.39
    2-pentanone 8530.95
    anisole 2651.28
    cyclopentyl methyl ether 7508.32
    gamma-butyrolactone 9736.08
    1-methoxy-2-propanol 5580.59
    pyridine 9378.52
    3-pentanone 4742.65
    furfural 6140.81
    n-dodecane 270.97
    diethylene glycol 2872.29
    diisopropyl ether 2974.09
    tert-amyl alcohol 8631.58
    acetylacetone 6833.74
    n-hexadecane 321.54
    acetophenone 2385.53
    methyl propionate 4614.56
    isopentyl acetate 6525.35
    trichloroethylene 15000.79
    n-nonanol 2144.14
    cyclohexanol 9379.28
    benzyl alcohol 2288.32
    2-ethylhexanol 3642.48
    isooctanol 1715.95
    dipropyl ether 4625.08
    1,2-dichlorobenzene 3594.57
    ethyl lactate 1244.04
    propylene carbonate 5219.26
    n-methylformamide 4938.07
    2-pentanol 7016.19
    n-pentane 2154.4
    1-propoxy-2-propanol 5072.96
    1-methoxy-2-propyl acetate 4105.64
    2-(2-methoxypropoxy) propanol 2080.62
    mesitylene 1264.47
    ε-caprolactone 10177.38
    p-cymene 1098.6
    epichlorohydrin 10134.8
    1,1,1-trichloroethane 9106.85
    2-aminoethanol 2751.13
    morpholine-4-carbaldehyde 6490.46
    sulfolane 8933.89
    2,2,4-trimethylpentane 644.65
    2-methyltetrahydrofuran 12380.81
    n-hexyl acetate 5656.84
    isooctane 517.94
    2-(2-butoxyethoxy)ethanol 3280.06
    sec-butyl acetate 3210.29
    tert-butyl acetate 5027.68
    decalin 1128.69
    glycerin 1709.95
    diglyme 5586.45
    acrylic acid 3704.19
    isopropyl myristate 1617.46
    n-butyric acid 11290.18
    acetyl acetate 4298.15
    di(2-ethylhexyl) phthalate 1162.23
    ethyl propionate 3714.18
    nitromethane 10404.81
    1,2-diethoxyethane 5969.96
    benzonitrile 4365.06
    trioctyl phosphate 964.16
    1-bromopropane 7955.55
    gamma-valerolactone 10817.49
    n-decanol 1399.52
    triethyl phosphate 1131.33
    4-methyl-2-pentanol 3131.49
    propionitrile 6774.43
    vinylene carbonate 4419.41
    1,1,2-trichlorotrifluoroethane 5609.05
    DMS 2305.77
    cumene 1101.28
    2-octanol 1859.29
    2-hexanone 5271.04
    octyl acetate 2083.95
    limonene 2355.09
    1,2-dimethoxyethane 8614.35
    ethyl orthosilicate 1217.75
    tributyl phosphate 1321.89
    diacetone alcohol 4090.6
    N,N-dimethylaniline 1728.59
    acrylonitrile 6135.58
    aniline 3795.97
    1,3-propanediol 4351.49
    bromobenzene 5602.78
    dibromomethane 11494.53
    1,1,2,2-tetrachloroethane 11869.0
    2-methyl-cyclohexyl acetate 2493.17
    tetrabutyl urea 1654.2
    diisobutyl methanol 1657.77
    2-phenylethanol 2506.91
    styrene 2429.56
    dioctyl adipate 2013.17
    dimethyl sulfate 1791.87
    ethyl butyrate 3987.67
    methyl lactate 1525.19
    butyl lactate 2361.05
    diethyl carbonate 1972.91
    propanediol butyl ether 2702.42
    triethyl orthoformate 2165.89
    p-tert-butyltoluene 1014.8
    methyl 4-tert-butylbenzoate 1906.11
    morpholine 13588.4
    tert-butylamine 7702.65
    n-dodecanol 993.2
    dimethoxymethane 5073.23
    ethylene carbonate 4561.19
    cyrene 1521.65
    2-ethoxyethyl acetate 3650.83
    2-ethylhexyl acetate 4700.16
    1,2,4-trichlorobenzene 3735.66
    4-methylpyridine 9013.67
    dibutyl ether 4535.73
    2,6-dimethyl-4-heptanol 1657.77
    DEF 7521.91
    dimethyl isosorbide 3345.4
    tetrachloroethylene 8020.4
    eugenol 1731.04
    triacetin 2711.12
    span 80 2516.4
    1,4-butanediol 1734.18
    1,1-dichloroethane 11386.64
    2-methyl-1-pentanol 4695.23
    methyl formate 3236.8
    2-methyl-1-butanol 7203.72
    n-decane 555.76
    butyronitrile 10306.63
    3,7-dimethyl-1-octanol 2432.07
    1-chlorooctane 2091.77
    1-chlorotetradecane 669.69
    n-nonane 625.12
    undecane 364.97
    tert-butylcyclohexane 947.13
    cyclooctane 939.12
    cyclopentanol 8128.61
    tetrahydropyran 16501.21
    tert-amyl methyl ether 5670.96
    2,5,8-trioxanonane 3332.19
    1-hexene 7321.36
    2-isopropoxyethanol 3098.4
    2,2,2-trifluoroethanol 1736.12
    methyl butyrate 5969.93

    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