Hexanoic acid, 2-ethyl-, hexyl ester

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  • Identifiers

    CAS number
    20748-87-2

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCOC(=O)C(CC)CCCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.82%
    Herbal 68.65%
    Oily 58.9%
    Fatty 48.95%
    Green 46.12%
    Apple 43.18%
    Winey 37.45%
    Sweet 37.36%
    Woody 36.61%
    Waxy 36.6%

     

    Flavor
    Fruity 75.45%
    Green 61.42%
    Waxy 57.02%
    Oily 44.05%
    Sweet 41.43%
    Apple 40.4%
    Tropical 34.94%
    Herbal 34.85%
    Wine 34.11%
    Floral 33.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.51 (neutral)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 110.28 ˚C est.

  • Synonyms

    • Hexyl 2-ethylhexanoate
    • Hexanoic acid, 2-ethyl-, hexyl ester
    • EINECS 244-006-3
    • NSC 8254
    • AI3-23183
    • DTXSID70885149
    • 2-Ethylhexanoic acid,n-hexyl ester
    • RefChem:146196
    • DTXCID101024547
    • 244-006-3
    • HGJAQCVKJLUCKW-UHFFFAOYSA-N
    • 20748-87-2
    • NSC-8254
    • YVF4FS3AXT
    • SCHEMBL333450
    • NSC8254
    • NS00050225
    • 20748-87-2

  • Applications

    Hexanoic acid, 2-ethyl-, hexyl ester (CAS 20748-87-2) is used primarily as a solvent and processing additive across several industries: in perfumery it functions as a fragrance solvent and fixative; in cosmetics and personal care it acts as a solvent and softening agent for formulations; in coatings and inks it serves as a slow-evaporating solvent aiding film formation; as a plasticizer for polymers it can impart flexibility to resins; in adhesives it can act as a processing aid or tackifier; and in industrial cleaning formulations it may be used as a solvent for resins and waxes. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25336.18
    methanol 20833.71
    isopropanol 25962.91
    water 0.5
    ethyl acetate 34107.1
    n-propanol 22039.24
    acetone 46936.24
    n-butanol 21335.1
    acetonitrile 30771.04
    DMF 24199.34
    toluene 11384.32
    isobutanol 19728.6
    1,4-dioxane 24921.12
    methyl acetate 20807.88
    THF 30083.95
    2-butanone 31820.62
    n-pentanol 11489.68
    sec-butanol 22298.88
    n-hexane 6743.32
    ethylene glycol 890.96
    NMP 17449.82
    cyclohexane 14517.11
    DMSO 18914.21
    n-butyl acetate 27905.83
    n-octanol 6086.17
    chloroform 43281.97
    n-propyl acetate 20066.06
    acetic acid 12855.67
    dichloromethane 44189.47
    cyclohexanone 47126.24
    propylene glycol 2031.54
    isopropyl acetate 21556.98
    DMAc 14335.56
    2-ethoxyethanol 9074.0
    isopentanol 19187.04
    n-heptane 3066.68
    ethyl formate 15113.16
    1,2-dichloroethane 35476.85
    n-hexanol 12083.64
    2-methoxyethanol 14687.63
    isobutyl acetate 10081.86
    tetrachloromethane 8912.54
    n-pentyl acetate 15575.51
    transcutol 23791.6
    n-heptanol 5297.6
    ethylbenzene 6085.72
    MIBK 14742.49
    2-propoxyethanol 11542.52
    tert-butanol 25774.09
    MTBE 34655.36
    2-butoxyethanol 7061.16
    propionic acid 11950.78
    o-xylene 5818.57
    formic acid 1857.91
    diethyl ether 36381.62
    m-xylene 6109.8
    p-xylene 8359.55
    chlorobenzene 17160.4
    dimethyl carbonate 3718.0
    n-octane 1296.22
    formamide 3893.63
    cyclopentanone 31824.48
    2-pentanone 31505.13
    anisole 8729.11
    cyclopentyl methyl ether 20515.54
    gamma-butyrolactone 26228.83
    1-methoxy-2-propanol 11810.32
    pyridine 31760.85
    3-pentanone 18482.95
    furfural 15902.02
    n-dodecane 599.7
    diethylene glycol 4062.81
    diisopropyl ether 9876.11
    tert-amyl alcohol 21559.29
    acetylacetone 20684.2
    n-hexadecane 743.89
    acetophenone 7950.32
    methyl propionate 16441.78
    isopentyl acetate 20392.69
    trichloroethylene 51073.06
    n-nonanol 4767.88
    cyclohexanol 23372.89
    benzyl alcohol 5838.1
    2-ethylhexanol 8307.52
    isooctanol 4666.59
    dipropyl ether 13601.1
    1,2-dichlorobenzene 12145.51
    ethyl lactate 3382.48
    propylene carbonate 14460.77
    n-methylformamide 12449.87
    2-pentanol 18003.41
    n-pentane 5501.01
    1-propoxy-2-propanol 10973.79
    1-methoxy-2-propyl acetate 10737.06
    2-(2-methoxypropoxy) propanol 3942.98
    mesitylene 3954.81
    ε-caprolactone 31488.62
    p-cymene 3232.63
    epichlorohydrin 31008.13
    1,1,1-trichloroethane 34472.12
    2-aminoethanol 3680.14
    morpholine-4-carbaldehyde 14118.16
    sulfolane 20548.24
    2,2,4-trimethylpentane 1740.52
    2-methyltetrahydrofuran 34911.67
    n-hexyl acetate 16143.5
    isooctane 1428.16
    2-(2-butoxyethoxy)ethanol 6297.31
    sec-butyl acetate 13029.09
    tert-butyl acetate 16169.15
    decalin 3021.07
    glycerin 1833.57
    diglyme 13618.9
    acrylic acid 6837.1
    isopropyl myristate 4219.43
    n-butyric acid 26862.68
    acetyl acetate 13082.63
    di(2-ethylhexyl) phthalate 2401.6
    ethyl propionate 14897.21
    nitromethane 24474.63
    1,2-diethoxyethane 18700.5
    benzonitrile 13219.17
    trioctyl phosphate 2085.1
    1-bromopropane 28772.33
    gamma-valerolactone 30461.17
    n-decanol 2923.83
    triethyl phosphate 2981.99
    4-methyl-2-pentanol 7523.67
    propionitrile 23905.17
    vinylene carbonate 11814.46
    1,1,2-trichlorotrifluoroethane 12593.42
    DMS 6657.86
    cumene 3554.55
    2-octanol 5128.73
    2-hexanone 17763.47
    octyl acetate 5259.0
    limonene 6541.02
    1,2-dimethoxyethane 21465.17
    ethyl orthosilicate 3094.0
    tributyl phosphate 3042.28
    diacetone alcohol 10244.2
    N,N-dimethylaniline 5012.54
    acrylonitrile 19438.84
    aniline 11102.31
    1,3-propanediol 7521.89
    bromobenzene 19868.57
    dibromomethane 34522.45
    1,1,2,2-tetrachloroethane 37663.43
    2-methyl-cyclohexyl acetate 6259.01
    tetrabutyl urea 3782.19
    diisobutyl methanol 4349.14
    2-phenylethanol 5638.67
    styrene 8782.37
    dioctyl adipate 4660.86
    dimethyl sulfate 4499.65
    ethyl butyrate 14294.94
    methyl lactate 3627.33
    butyl lactate 6645.61
    diethyl carbonate 6261.0
    propanediol butyl ether 5261.06
    triethyl orthoformate 6631.02
    p-tert-butyltoluene 2904.62
    methyl 4-tert-butylbenzoate 4885.57
    morpholine 34888.68
    tert-butylamine 18585.44
    n-dodecanol 2006.83
    dimethoxymethane 13208.14
    ethylene carbonate 12975.95
    cyrene 2903.14
    2-ethoxyethyl acetate 12318.32
    2-ethylhexyl acetate 14992.46
    1,2,4-trichlorobenzene 12110.23
    4-methylpyridine 30891.77
    dibutyl ether 13889.84
    2,6-dimethyl-4-heptanol 4349.14
    DEF 25985.31
    dimethyl isosorbide 6661.3
    tetrachloroethylene 24713.29
    eugenol 4186.47
    triacetin 6702.36
    span 80 4547.56
    1,4-butanediol 2661.78
    1,1-dichloroethane 42803.55
    2-methyl-1-pentanol 10637.83
    methyl formate 7649.43
    2-methyl-1-butanol 17479.76
    n-decane 1418.78
    butyronitrile 32865.87
    3,7-dimethyl-1-octanol 5771.04
    1-chlorooctane 5978.65
    1-chlorotetradecane 1604.51
    n-nonane 1661.42
    undecane 847.02
    tert-butylcyclohexane 2366.11
    cyclooctane 2883.3
    cyclopentanol 18688.98
    tetrahydropyran 48560.5
    tert-amyl methyl ether 17589.93
    2,5,8-trioxanonane 6459.16
    1-hexene 17638.88
    2-isopropoxyethanol 7083.9
    2,2,2-trifluoroethanol 2971.69
    methyl butyrate 23694.63

    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