Hexanoic acid, 2-ethylhexyl ester

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  • Identifiers

    CAS number
    16397-75-4

    Molecular formula
    C14H28O2

    SMILES
    CCCCCC(=O)OCC(CC)CCCC

  • Odor profile

    Fragrance
    Fruity 87.91%
    Oily 62.93%
    Herbal 59.2%
    Fatty 52.88%
    Winey 46.09%
    Green 38.94%
    Sweet 38.16%
    Apple 37.84%
    Waxy 34.14%
    Fermented 32.0%

     

    Flavor
    Fruity 67.73%
    Green 56.09%
    Waxy 53.32%
    Oily 46.86%
    Herbal 40.66%
    Sweet 40.16%
    Floral 36.72%
    Soapy 34.38%
    Tropical 33.44%
    Apple 32.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    7.6 (neutral)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 110.66 ˚C est.

  • Synonyms

    • Hexanoic acid, 2-ethylhexyl ester
    • 2-Ethylhexyl hexanoate
    • 16397-75-4
    • EINECS 240-447-0
    • DTXSID20884884
    • 2-Ethylhexyl hexanoate #
    • SCHEMBL247560
    • DTXCID301024305
    • AS-76105
    • NS00052780
    • D92908
    • 240-447-0

  • Applications

    Hexanoic acid, 2-ethylhexyl ester (CAS 16397-75-4) is used primarily as a fragrance ingredient and solvent in the fragrance and flavor industries; it is commonly employed as a plasticizer for PVC and other polymers; it serves as a fragrance and solvent component in cosmetics and personal care products; it appears as a scent additive in household products such as cleaners and air fresheners; and it can function as a processing aid or solvent in coatings, inks, and adhesives formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11964.64
    methanol 9664.77
    isopropanol 11448.86
    water 0.15
    ethyl acetate 16440.45
    n-propanol 9812.28
    acetone 21224.27
    n-butanol 9237.28
    acetonitrile 11157.54
    DMF 10715.13
    toluene 4830.98
    isobutanol 8011.26
    1,4-dioxane 11569.79
    methyl acetate 9416.99
    THF 16116.42
    2-butanone 14252.71
    n-pentanol 5223.66
    sec-butanol 9112.5
    n-hexane 2438.71
    ethylene glycol 388.13
    NMP 7867.62
    cyclohexane 4963.39
    DMSO 9688.8
    n-butyl acetate 12653.0
    n-octanol 2348.62
    chloroform 17986.87
    n-propyl acetate 9373.82
    acetic acid 5532.29
    dichloromethane 18950.22
    cyclohexanone 20054.79
    propylene glycol 981.83
    isopropyl acetate 10768.65
    DMAc 6882.09
    2-ethoxyethanol 4534.61
    isopentanol 8349.16
    n-heptane 1050.2
    ethyl formate 6418.99
    1,2-dichloroethane 15111.31
    n-hexanol 5429.25
    2-methoxyethanol 7177.67
    isobutyl acetate 5003.91
    tetrachloromethane 3313.98
    n-pentyl acetate 6617.5
    transcutol 13167.82
    n-heptanol 2195.52
    ethylbenzene 2564.08
    MIBK 6982.79
    2-propoxyethanol 5784.71
    tert-butanol 11811.37
    MTBE 15091.62
    2-butoxyethanol 3519.41
    propionic acid 4923.48
    o-xylene 2640.94
    formic acid 771.67
    diethyl ether 15360.58
    m-xylene 2793.08
    p-xylene 3604.68
    chlorobenzene 6809.93
    dimethyl carbonate 1537.2
    n-octane 435.86
    formamide 1584.83
    cyclopentanone 14058.65
    2-pentanone 14113.07
    anisole 3897.77
    cyclopentyl methyl ether 9759.85
    gamma-butyrolactone 11872.85
    1-methoxy-2-propanol 6194.74
    pyridine 13252.04
    3-pentanone 7736.42
    furfural 7365.15
    n-dodecane 229.19
    diethylene glycol 2208.28
    diisopropyl ether 4245.48
    tert-amyl alcohol 9148.92
    acetylacetone 10350.34
    n-hexadecane 283.34
    acetophenone 3629.9
    methyl propionate 7298.1
    isopentyl acetate 10083.38
    trichloroethylene 21610.3
    n-nonanol 1953.46
    cyclohexanol 9245.8
    benzyl alcohol 2728.79
    2-ethylhexanol 3699.23
    isooctanol 1961.48
    dipropyl ether 5993.96
    1,2-dichlorobenzene 5187.59
    ethyl lactate 1700.46
    propylene carbonate 6827.61
    n-methylformamide 4868.01
    2-pentanol 7196.01
    n-pentane 1835.57
    1-propoxy-2-propanol 5554.85
    1-methoxy-2-propyl acetate 6036.99
    2-(2-methoxypropoxy) propanol 2348.64
    mesitylene 1737.15
    ε-caprolactone 14043.2
    p-cymene 1466.4
    epichlorohydrin 14119.52
    1,1,1-trichloroethane 14160.76
    2-aminoethanol 1609.77
    morpholine-4-carbaldehyde 7068.01
    sulfolane 9900.44
    2,2,4-trimethylpentane 659.31
    2-methyltetrahydrofuran 16668.36
    n-hexyl acetate 7254.47
    isooctane 563.32
    2-(2-butoxyethoxy)ethanol 3585.2
    sec-butyl acetate 6429.06
    tert-butyl acetate 8273.11
    decalin 1220.49
    glycerin 956.92
    diglyme 7429.27
    acrylic acid 2674.19
    isopropyl myristate 2000.0
    n-butyric acid 11692.68
    acetyl acetate 6527.1
    di(2-ethylhexyl) phthalate 1313.07
    ethyl propionate 7050.37
    nitromethane 10457.56
    1,2-diethoxyethane 8788.08
    benzonitrile 5523.97
    trioctyl phosphate 1031.2
    1-bromopropane 11408.11
    gamma-valerolactone 15087.35
    n-decanol 1230.42
    triethyl phosphate 1565.26
    4-methyl-2-pentanol 3388.87
    propionitrile 8725.49
    vinylene carbonate 5220.46
    1,1,2-trichlorotrifluoroethane 5826.46
    DMS 3251.35
    cumene 1500.54
    2-octanol 2029.35
    2-hexanone 8097.75
    octyl acetate 2366.09
    limonene 3005.58
    1,2-dimethoxyethane 10287.28
    ethyl orthosilicate 1629.35
    tributyl phosphate 1504.15
    diacetone alcohol 5476.65
    N,N-dimethylaniline 2238.03
    acrylonitrile 7365.96
    aniline 4550.3
    1,3-propanediol 3589.16
    bromobenzene 7966.35
    dibromomethane 14154.6
    1,1,2,2-tetrachloroethane 16500.57
    2-methyl-cyclohexyl acetate 3342.9
    tetrabutyl urea 1808.86
    diisobutyl methanol 2100.96
    2-phenylethanol 2817.16
    styrene 3631.78
    dioctyl adipate 2447.37
    dimethyl sulfate 2000.16
    ethyl butyrate 6964.35
    methyl lactate 1716.01
    butyl lactate 3203.45
    diethyl carbonate 3172.94
    propanediol butyl ether 2550.13
    triethyl orthoformate 3381.3
    p-tert-butyltoluene 1360.21
    methyl 4-tert-butylbenzoate 2574.86
    morpholine 16517.78
    tert-butylamine 8023.14
    n-dodecanol 867.88
    dimethoxymethane 6144.73
    ethylene carbonate 5665.47
    cyrene 1662.77
    2-ethoxyethyl acetate 5910.4
    2-ethylhexyl acetate 7126.81
    1,2,4-trichlorobenzene 5452.9
    4-methylpyridine 12783.6
    dibutyl ether 5803.42
    2,6-dimethyl-4-heptanol 2100.96
    DEF 11516.06
    dimethyl isosorbide 3794.64
    tetrachloroethylene 10229.05
    eugenol 2187.52
    triacetin 3579.68
    span 80 2578.35
    1,4-butanediol 1231.86
    1,1-dichloroethane 17284.99
    2-methyl-1-pentanol 4567.3
    methyl formate 2946.24
    2-methyl-1-butanol 7103.63
    n-decane 501.78
    butyronitrile 12158.43
    3,7-dimethyl-1-octanol 2526.61
    1-chlorooctane 2278.12
    1-chlorotetradecane 667.52
    n-nonane 556.25
    undecane 315.97
    tert-butylcyclohexane 969.56
    cyclooctane 994.92
    cyclopentanol 7661.4
    tetrahydropyran 21624.19
    tert-amyl methyl ether 7529.89
    2,5,8-trioxanonane 3814.48
    1-hexene 7155.76
    2-isopropoxyethanol 3567.77
    2,2,2-trifluoroethanol 1174.91
    methyl butyrate 11091.7

    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