Hexyl 2-ethylbutanoate

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  • Identifiers

    CAS number
    79868-50-1

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCOC(=O)C(CC)CC

  • Odor profile

    Fragrance
    Fruity 92.62%
    Herbal 66.26%
    Apple 59.87%
    Green 53.46%
    Oily 51.94%
    Fatty 48.06%
    Sweet 47.63%
    Winey 43.17%
    Waxy 39.15%
    Woody 34.14%

     

    Flavor
    Fruity 85.37%
    Green 69.35%
    Waxy 55.97%
    Apple 53.64%
    Sweet 48.36%
    Tropical 41.26%
    Pear 40.24%
    Wine 37.82%
    Berry 37.49%
    Oily 36.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.09 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 92.62 ˚C est.

  • Synonyms

    • 79868-50-1
    • hexyl 2-ethylbutanoate
    • NSC 20036
    • NSC20036
    • SCHEMBL1291018
    • 2-Ethylbutyric acid, hexyl ester
    • DTXSID40281078
    • SXIUQXQCWYCRQZ-UHFFFAOYSA-N
    • NSC-20036

  • Applications

    Hexyl 2-ethylbutanoate (CAS number: 79868-50-1) is used primarily as a fragrance ingredient due to its fruity, green aroma, with applications in perfumery and scented personal care products. It is commonly evaluated for inclusion in flavor formulations to deliver a light fruity note. In cosmetics and skincare, it serves as a fragrance component within formulations. It also appears in household products such as detergents and air fresheners to impart pleasant aroma. In industrial manufacturing, it may be used as a fragrance additive or component of fragrance blends in coatings, inks, and cleaning formulations, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24556.19
    methanol 23830.24
    isopropanol 24817.88
    water 1.24
    ethyl acetate 28655.67
    n-propanol 22018.7
    acetone 45386.01
    n-butanol 20728.24
    acetonitrile 36666.41
    DMF 23028.83
    toluene 9954.11
    isobutanol 20013.41
    1,4-dioxane 25119.8
    methyl acetate 20420.92
    THF 27392.47
    2-butanone 29367.36
    n-pentanol 11767.13
    sec-butanol 22021.15
    n-hexane 7568.25
    ethylene glycol 1122.59
    NMP 17525.9
    cyclohexane 13197.57
    DMSO 17714.91
    n-butyl acetate 24775.26
    n-octanol 6186.31
    chloroform 48874.14
    n-propyl acetate 17074.11
    acetic acid 16541.81
    dichloromethane 45292.82
    cyclohexanone 42262.92
    propylene glycol 2325.55
    isopropyl acetate 16437.02
    DMAc 12883.75
    2-ethoxyethanol 9116.85
    isopentanol 18747.64
    n-heptane 2961.1
    ethyl formate 14533.92
    1,2-dichloroethane 34835.18
    n-hexanol 11884.46
    2-methoxyethanol 14776.5
    isobutyl acetate 8703.18
    tetrachloromethane 10184.73
    n-pentyl acetate 13383.39
    transcutol 22861.87
    n-heptanol 5115.17
    ethylbenzene 5522.1
    MIBK 12163.88
    2-propoxyethanol 11515.02
    tert-butanol 26145.83
    MTBE 31499.49
    2-butoxyethanol 6533.73
    propionic acid 13843.93
    o-xylene 5005.36
    formic acid 2628.9
    diethyl ether 33341.72
    m-xylene 5329.66
    p-xylene 7745.33
    chlorobenzene 17034.58
    dimethyl carbonate 3531.29
    n-octane 1314.05
    formamide 5131.58
    cyclopentanone 29700.88
    2-pentanone 26876.3
    anisole 8055.13
    cyclopentyl methyl ether 18393.84
    gamma-butyrolactone 26438.99
    1-methoxy-2-propanol 11008.3
    pyridine 28570.32
    3-pentanone 16960.42
    furfural 16530.55
    n-dodecane 639.53
    diethylene glycol 4188.57
    diisopropyl ether 8548.43
    tert-amyl alcohol 21937.55
    acetylacetone 17602.53
    n-hexadecane 792.74
    acetophenone 7017.42
    methyl propionate 14391.32
    isopentyl acetate 17428.3
    trichloroethylene 51773.31
    n-nonanol 4826.23
    cyclohexanol 23258.77
    benzyl alcohol 5623.84
    2-ethylhexanol 7848.93
    isooctanol 4469.29
    dipropyl ether 12145.77
    1,2-dichlorobenzene 12438.06
    ethyl lactate 3200.79
    propylene carbonate 13468.41
    n-methylformamide 13181.33
    2-pentanol 17422.95
    n-pentane 5466.62
    1-propoxy-2-propanol 10656.63
    1-methoxy-2-propyl acetate 9269.99
    2-(2-methoxypropoxy) propanol 3848.19
    mesitylene 3639.73
    ε-caprolactone 28566.15
    p-cymene 2934.25
    epichlorohydrin 29089.0
    1,1,1-trichloroethane 35311.6
    2-aminoethanol 4167.96
    morpholine-4-carbaldehyde 13335.15
    sulfolane 21489.28
    2,2,4-trimethylpentane 1803.73
    2-methyltetrahydrofuran 30948.78
    n-hexyl acetate 14390.55
    isooctane 1424.25
    2-(2-butoxyethoxy)ethanol 6287.17
    sec-butyl acetate 10259.3
    tert-butyl acetate 13228.19
    decalin 3017.25
    glycerin 2167.45
    diglyme 12754.39
    acrylic acid 8689.61
    isopropyl myristate 3971.35
    n-butyric acid 26073.36
    acetyl acetate 11565.95
    di(2-ethylhexyl) phthalate 2320.44
    ethyl propionate 12639.1
    nitromethane 27941.31
    1,2-diethoxyethane 17028.61
    benzonitrile 13342.14
    trioctyl phosphate 2110.84
    1-bromopropane 26854.95
    gamma-valerolactone 27117.32
    n-decanol 2996.33
    triethyl phosphate 2720.0
    4-methyl-2-pentanol 6781.06
    propionitrile 25731.91
    vinylene carbonate 12314.31
    1,1,2-trichlorotrifluoroethane 13603.98
    DMS 6169.02
    cumene 3303.7
    2-octanol 5069.79
    2-hexanone 15904.34
    octyl acetate 5071.81
    limonene 5745.53
    1,2-dimethoxyethane 20398.27
    ethyl orthosilicate 2865.62
    tributyl phosphate 3050.49
    diacetone alcohol 9186.46
    N,N-dimethylaniline 4630.94
    acrylonitrile 21697.36
    aniline 10690.53
    1,3-propanediol 7944.72
    bromobenzene 19724.19
    dibromomethane 35296.26
    1,1,2,2-tetrachloroethane 40718.51
    2-methyl-cyclohexyl acetate 5667.28
    tetrabutyl urea 3653.31
    diisobutyl methanol 4011.13
    2-phenylethanol 5360.41
    styrene 8014.96
    dioctyl adipate 4364.51
    dimethyl sulfate 4502.3
    ethyl butyrate 11529.55
    methyl lactate 3377.08
    butyl lactate 6099.71
    diethyl carbonate 5740.55
    propanediol butyl ether 5103.19
    triethyl orthoformate 5903.21
    p-tert-butyltoluene 2648.92
    methyl 4-tert-butylbenzoate 4677.26
    morpholine 33465.39
    tert-butylamine 19302.75
    n-dodecanol 2098.48
    dimethoxymethane 11492.27
    ethylene carbonate 12491.27
    cyrene 2804.67
    2-ethoxyethyl acetate 10566.33
    2-ethylhexyl acetate 13073.19
    1,2,4-trichlorobenzene 12298.41
    4-methylpyridine 29035.65
    dibutyl ether 12999.15
    2,6-dimethyl-4-heptanol 4011.13
    DEF 22887.11
    dimethyl isosorbide 6436.62
    tetrachloroethylene 26135.32
    eugenol 4040.71
    triacetin 6239.19
    span 80 4586.29
    1,4-butanediol 2951.29
    1,1-dichloroethane 43423.68
    2-methyl-1-pentanol 10766.49
    methyl formate 8420.66
    2-methyl-1-butanol 17627.21
    n-decane 1505.82
    butyronitrile 33608.15
    3,7-dimethyl-1-octanol 5806.71
    1-chlorooctane 5897.47
    1-chlorotetradecane 1642.18
    n-nonane 1738.13
    undecane 898.19
    tert-butylcyclohexane 2531.2
    cyclooctane 2757.32
    cyclopentanol 18349.74
    tetrahydropyran 43370.27
    tert-amyl methyl ether 16547.88
    2,5,8-trioxanonane 6075.19
    1-hexene 18606.31
    2-isopropoxyethanol 6613.86
    2,2,2-trifluoroethanol 3878.61
    methyl butyrate 20028.21

    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