Hexanoic acid, 2-ethyl-, 2-methylpropyl ester

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  • Identifiers

    CAS number
    7434-89-1

    Molecular formula
    C12H24O2

    SMILES
    CCCCC(CC)C(=O)OCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.97%
    Herbal 59.85%
    Oily 55.01%
    Fatty 51.03%
    Apple 41.99%
    Woody 37.82%
    Winey 35.24%
    Sweet 33.33%
    Floral 32.24%
    Waxy 30.65%

     

    Flavor
    Fruity 81.54%
    Green 72.01%
    Sweet 49.4%
    Apple 48.9%
    Waxy 45.25%
    Tropical 41.93%
    Berry 39.08%
    Herbal 35.47%
    Oily 33.27%
    Pineapple 32.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    8.1 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 87.04 ˚C est.

  • Synonyms

    • Isobutyl 2-ethylhexanoate
    • 7434-89-1
    • Hexanoic acid, 2-ethyl-, 2-methylpropyl ester
    • EINECS 231-082-8
    • Hexanoic acid, 2-ethyl, 2-methylpropyl ester
    • DTXSID60864064
    • RefChem:787300
    • DTXCID10812616
    • 231-082-8
    • 275-755-4
    • 2-methylpropyl 2-ethylhexanoate
    • MFCD06252353
    • SCHEMBL333417
    • iso-Butyl 2-ethyl n-hexanoate
    • orb2664742
    • FPBZIVPZCGICNQ-UHFFFAOYSA-
    • SBB061199
    • AKOS024390940
    • AS-60446
    • DB-254955
    • ST51047249
    • A12811
    • InChI=1/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3
    • 7434-89-1

  • Applications

    Hexanoic acid, 2-ethyl-, 2-methylpropyl ester (CAS 7434-89-1) is commonly used as a fragrance ingredient in perfumery and personal care products, often contributing fruity notes; it may be evaluated for use as a flavor/aroma component in food-related applications where permitted. In industry, this ester can serve as a solvent or processing aid in coatings, inks, and adhesives, and is sometimes employed as a plasticizer in certain polymer formulations. It also functions as an intermediate in organic synthesis, enabling the preparation of other esters or aroma compounds, and may appear as a formulation component in cosmetics or cleaners, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10145.68
    methanol 8690.72
    isopropanol 10178.71
    water 1.46
    ethyl acetate 7380.51
    n-propanol 8458.84
    acetone 9348.88
    n-butanol 8671.93
    acetonitrile 6790.91
    DMF 6449.24
    toluene 3290.04
    isobutanol 7734.36
    1,4-dioxane 8227.27
    methyl acetate 5026.65
    THF 9539.54
    2-butanone 7423.03
    n-pentanol 5837.59
    sec-butanol 9314.61
    n-hexane 2618.36
    ethylene glycol 578.16
    NMP 4704.66
    cyclohexane 3989.84
    DMSO 4324.08
    n-butyl acetate 9241.99
    n-octanol 3354.18
    chloroform 15893.59
    n-propyl acetate 5357.05
    acetic acid 5817.04
    dichloromethane 11627.84
    cyclohexanone 11569.07
    propylene glycol 1254.04
    isopropyl acetate 5410.66
    DMAc 4304.11
    2-ethoxyethanol 3957.71
    isopentanol 8031.15
    n-heptane 1297.97
    ethyl formate 5043.21
    1,2-dichloroethane 8217.22
    n-hexanol 7455.65
    2-methoxyethanol 5666.75
    isobutyl acetate 3422.31
    tetrachloromethane 3032.57
    n-pentyl acetate 4776.48
    transcutol 8915.31
    n-heptanol 3222.86
    ethylbenzene 2332.4
    MIBK 4081.01
    2-propoxyethanol 5831.18
    tert-butanol 9988.06
    MTBE 9626.96
    2-butoxyethanol 3743.31
    propionic acid 4201.1
    o-xylene 2111.49
    formic acid 1140.01
    diethyl ether 8135.56
    m-xylene 2053.88
    p-xylene 3438.79
    chlorobenzene 5205.75
    dimethyl carbonate 1054.98
    n-octane 608.31
    formamide 1470.86
    cyclopentanone 7687.59
    2-pentanone 7018.38
    anisole 3172.37
    cyclopentyl methyl ether 5088.31
    gamma-butyrolactone 6876.51
    1-methoxy-2-propanol 4408.84
    pyridine 8450.92
    3-pentanone 3932.75
    furfural 5846.0
    n-dodecane 358.33
    diethylene glycol 2314.78
    diisopropyl ether 2781.84
    tert-amyl alcohol 9004.12
    acetylacetone 4758.62
    n-hexadecane 417.9
    acetophenone 2992.86
    methyl propionate 3566.17
    isopentyl acetate 8063.86
    trichloroethylene 14262.09
    n-nonanol 2633.46
    cyclohexanol 7935.65
    benzyl alcohol 2755.63
    2-ethylhexanol 4587.19
    isooctanol 2748.02
    dipropyl ether 4065.87
    1,2-dichlorobenzene 3928.99
    ethyl lactate 1321.91
    propylene carbonate 4780.08
    n-methylformamide 3477.41
    2-pentanol 7227.86
    n-pentane 1900.78
    1-propoxy-2-propanol 5003.74
    1-methoxy-2-propyl acetate 3861.23
    2-(2-methoxypropoxy) propanol 2101.46
    mesitylene 1467.91
    ε-caprolactone 8757.29
    p-cymene 1571.0
    epichlorohydrin 8900.36
    1,1,1-trichloroethane 9584.49
    2-aminoethanol 1958.53
    morpholine-4-carbaldehyde 4765.73
    sulfolane 5421.38
    2,2,4-trimethylpentane 849.59
    2-methyltetrahydrofuran 9240.35
    n-hexyl acetate 5872.84
    isooctane 689.82
    2-(2-butoxyethoxy)ethanol 3245.42
    sec-butyl acetate 3780.26
    tert-butyl acetate 4265.12
    decalin 1221.9
    glycerin 1184.4
    diglyme 5906.38
    acrylic acid 2766.47
    isopropyl myristate 1782.07
    n-butyric acid 9622.33
    acetyl acetate 3419.24
    di(2-ethylhexyl) phthalate 1237.83
    ethyl propionate 3551.37
    nitromethane 6409.02
    1,2-diethoxyethane 4977.18
    benzonitrile 5242.82
    trioctyl phosphate 1038.2
    1-bromopropane 7135.05
    gamma-valerolactone 8899.33
    n-decanol 1709.79
    triethyl phosphate 1220.86
    4-methyl-2-pentanol 3335.62
    propionitrile 6644.46
    vinylene carbonate 4165.6
    1,1,2-trichlorotrifluoroethane 4850.94
    DMS 2175.83
    cumene 1571.08
    2-octanol 2819.13
    2-hexanone 5584.69
    octyl acetate 2262.27
    limonene 2675.36
    1,2-dimethoxyethane 7723.41
    ethyl orthosilicate 1310.4
    tributyl phosphate 1375.2
    diacetone alcohol 3510.93
    N,N-dimethylaniline 2082.25
    acrylonitrile 5463.48
    aniline 3483.12
    1,3-propanediol 3808.1
    bromobenzene 5731.12
    dibromomethane 9420.92
    1,1,2,2-tetrachloroethane 11850.83
    2-methyl-cyclohexyl acetate 2845.29
    tetrabutyl urea 1558.51
    diisobutyl methanol 2223.2
    2-phenylethanol 3134.65
    styrene 2871.44
    dioctyl adipate 1986.1
    dimethyl sulfate 1194.96
    ethyl butyrate 4292.42
    methyl lactate 1264.47
    butyl lactate 2705.04
    diethyl carbonate 2365.05
    propanediol butyl ether 2973.14
    triethyl orthoformate 2406.47
    p-tert-butyltoluene 1446.49
    methyl 4-tert-butylbenzoate 2185.79
    morpholine 10280.84
    tert-butylamine 7310.42
    n-dodecanol 1211.69
    dimethoxymethane 3354.56
    ethylene carbonate 4104.35
    cyrene 1513.92
    2-ethoxyethyl acetate 3812.83
    2-ethylhexyl acetate 5872.28
    1,2,4-trichlorobenzene 4092.44
    4-methylpyridine 8961.12
    dibutyl ether 4438.06
    2,6-dimethyl-4-heptanol 2223.2
    DEF 6121.98
    dimethyl isosorbide 2947.43
    tetrachloroethylene 7995.27
    eugenol 2088.18
    triacetin 2481.41
    span 80 2454.1
    1,4-butanediol 1718.48
    1,1-dichloroethane 11143.78
    2-methyl-1-pentanol 5641.4
    methyl formate 2439.57
    2-methyl-1-butanol 7313.66
    n-decane 730.74
    butyronitrile 10100.06
    3,7-dimethyl-1-octanol 3170.03
    1-chlorooctane 2488.01
    1-chlorotetradecane 807.19
    n-nonane 820.31
    undecane 476.22
    tert-butylcyclohexane 1146.25
    cyclooctane 961.9
    cyclopentanol 6382.36
    tetrahydropyran 12988.03
    tert-amyl methyl ether 5683.92
    2,5,8-trioxanonane 2986.71
    1-hexene 6230.12
    2-isopropoxyethanol 3183.93
    2,2,2-trifluoroethanol 1253.62
    methyl butyrate 6314.57

    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