Hexanoic acid, 4-methyl-, ethyl ester

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  • Identifiers

    CAS number
    1561-10-0

    Molecular formula
    C9H18O2

    SMILES
    CCC(C)CCC(=O)OCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.29%
    Apple 62.09%
    Pineapple 49.22%
    Winey 48.48%
    Sweet 45.29%
    Green 45.06%
    Fatty 42.51%
    Herbal 42.5%
    Banana 41.45%
    Waxy 40.73%

     

    Flavor
    Fruity 84.59%
    Green 65.22%
    Pineapple 55.29%
    Apple 55.13%
    Sweet 51.64%
    Tropical 50.12%
    Fruit 45.79%
    Waxy 45.29%
    Pear 44.06%
    Banana 37.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.6 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 63.81 ˚C est.

  • Synonyms

    • 1561-10-0
    • Hexanoic acid, 4-methyl-, ethyl ester
    • EINECS 216-335-2
    • DTXSID20870888
    • RefChem:146225
    • DTXCID90818570
    • XLBBXJVJKKWJTQ-UHFFFAOYSA-N
    • Ethyl 4-methylhexanoate
    • SCHEMBL8410329
    • AKOS006279106
    • NS00048383
    • 1561-10-0

  • Applications

    Hexanoic acid, 4-methyl-, ethyl ester (CAS 1561-10-0) is primarily used as a fragrance and flavor ingredient, providing fruity notes in perfumery and taste formulations. It is commonly evaluated for cosmetics and personal care products as a fragrance component and can appear in household products such as air fresheners and cleaners. In industrial manufacturing, it serves as an intermediate in the synthesis of other aroma compounds and esters for flavor and fragrance applications. It may also function as a solvent or processing aid in specialized formulations, within regulatory limits. Use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4205.3
    methanol 4522.02
    isopropanol 3205.16
    water 1.47
    ethyl acetate 1935.59
    n-propanol 2678.19
    acetone 2667.65
    n-butanol 2382.9
    acetonitrile 1916.56
    DMF 2231.04
    toluene 750.18
    isobutanol 1901.34
    1,4-dioxane 3430.95
    methyl acetate 1416.71
    THF 3536.83
    2-butanone 1675.43
    n-pentanol 1510.27
    sec-butanol 2149.91
    n-hexane 307.06
    ethylene glycol 428.34
    NMP 1514.46
    cyclohexane 506.02
    DMSO 1828.47
    n-butyl acetate 1673.4
    n-octanol 508.62
    chloroform 4163.77
    n-propyl acetate 908.52
    acetic acid 2351.76
    dichloromethane 3078.88
    cyclohexanone 2626.79
    propylene glycol 735.75
    isopropyl acetate 1175.6
    DMAc 1422.52
    2-ethoxyethanol 1405.22
    isopentanol 1973.47
    n-heptane 124.59
    ethyl formate 1129.4
    1,2-dichloroethane 1943.58
    n-hexanol 1697.25
    2-methoxyethanol 2538.03
    isobutyl acetate 597.63
    tetrachloromethane 665.83
    n-pentyl acetate 716.66
    transcutol 3634.24
    n-heptanol 508.29
    ethylbenzene 394.38
    MIBK 831.4
    2-propoxyethanol 1950.71
    tert-butanol 3503.11
    MTBE 2290.85
    2-butoxyethanol 874.02
    propionic acid 1407.05
    o-xylene 445.76
    formic acid 593.53
    diethyl ether 2030.97
    m-xylene 488.6
    p-xylene 542.4
    chlorobenzene 1106.55
    dimethyl carbonate 255.92
    n-octane 48.7
    formamide 676.54
    cyclopentanone 2082.98
    2-pentanone 1435.0
    anisole 783.17
    cyclopentyl methyl ether 1474.69
    gamma-butyrolactone 2022.33
    1-methoxy-2-propanol 1787.48
    pyridine 2512.68
    3-pentanone 778.06
    furfural 1714.28
    n-dodecane 39.15
    diethylene glycol 1164.24
    diisopropyl ether 498.2
    tert-amyl alcohol 2253.5
    acetylacetone 1321.42
    n-hexadecane 44.92
    acetophenone 634.44
    methyl propionate 896.47
    isopentyl acetate 1351.6
    trichloroethylene 3262.24
    n-nonanol 432.18
    cyclohexanol 1991.74
    benzyl alcohol 753.14
    2-ethylhexanol 810.78
    isooctanol 400.59
    dipropyl ether 776.13
    1,2-dichlorobenzene 832.11
    ethyl lactate 333.59
    propylene carbonate 1112.77
    n-methylformamide 1113.52
    2-pentanol 1480.46
    n-pentane 249.35
    1-propoxy-2-propanol 1316.19
    1-methoxy-2-propyl acetate 1028.29
    2-(2-methoxypropoxy) propanol 732.77
    mesitylene 302.05
    ε-caprolactone 2090.36
    p-cymene 251.75
    epichlorohydrin 2478.96
    1,1,1-trichloroethane 2055.88
    2-aminoethanol 1085.92
    morpholine-4-carbaldehyde 1809.93
    sulfolane 1775.28
    2,2,4-trimethylpentane 111.04
    2-methyltetrahydrofuran 2835.96
    n-hexyl acetate 960.65
    isooctane 86.26
    2-(2-butoxyethoxy)ethanol 1083.23
    sec-butyl acetate 688.99
    tert-butyl acetate 1073.96
    decalin 171.93
    glycerin 713.59
    diglyme 1827.89
    acrylic acid 1004.46
    isopropyl myristate 320.58
    n-butyric acid 2540.24
    acetyl acetate 936.8
    di(2-ethylhexyl) phthalate 320.06
    ethyl propionate 704.58
    nitromethane 2300.75
    1,2-diethoxyethane 1379.73
    benzonitrile 1116.37
    trioctyl phosphate 218.24
    1-bromopropane 1465.74
    gamma-valerolactone 2623.91
    n-decanol 294.82
    triethyl phosphate 278.03
    4-methyl-2-pentanol 720.83
    propionitrile 1526.6
    vinylene carbonate 1004.54
    1,1,2-trichlorotrifluoroethane 1529.42
    DMS 548.49
    cumene 261.7
    2-octanol 365.64
    2-hexanone 998.08
    octyl acetate 407.62
    limonene 434.35
    1,2-dimethoxyethane 2284.49
    ethyl orthosilicate 300.61
    tributyl phosphate 294.63
    diacetone alcohol 1066.44
    N,N-dimethylaniline 462.97
    acrylonitrile 1493.81
    aniline 1089.22
    1,3-propanediol 1598.6
    bromobenzene 1174.19
    dibromomethane 2223.07
    1,1,2,2-tetrachloroethane 2767.69
    2-methyl-cyclohexyl acetate 568.23
    tetrabutyl urea 328.79
    diisobutyl methanol 386.44
    2-phenylethanol 845.84
    styrene 576.76
    dioctyl adipate 453.65
    dimethyl sulfate 363.72
    ethyl butyrate 793.23
    methyl lactate 421.15
    butyl lactate 506.78
    diethyl carbonate 471.33
    propanediol butyl ether 779.18
    triethyl orthoformate 523.27
    p-tert-butyltoluene 249.56
    methyl 4-tert-butylbenzoate 514.02
    morpholine 4474.46
    tert-butylamine 2143.16
    n-dodecanol 215.87
    dimethoxymethane 1062.52
    ethylene carbonate 953.13
    cyrene 514.84
    2-ethoxyethyl acetate 874.99
    2-ethylhexyl acetate 956.1
    1,2,4-trichlorobenzene 951.63
    4-methylpyridine 2264.32
    dibutyl ether 673.57
    2,6-dimethyl-4-heptanol 386.44
    DEF 1383.97
    dimethyl isosorbide 1012.86
    tetrachloroethylene 1871.75
    eugenol 559.5
    triacetin 693.25
    span 80 751.31
    1,4-butanediol 598.05
    1,1-dichloroethane 2487.34
    2-methyl-1-pentanol 1198.97
    methyl formate 731.81
    2-methyl-1-butanol 1662.69
    n-decane 71.66
    butyronitrile 2018.13
    3,7-dimethyl-1-octanol 547.56
    1-chlorooctane 306.43
    1-chlorotetradecane 113.54
    n-nonane 71.22
    undecane 50.47
    tert-butylcyclohexane 154.57
    cyclooctane 109.6
    cyclopentanol 1847.08
    tetrahydropyran 3662.88
    tert-amyl methyl ether 1235.1
    2,5,8-trioxanonane 1126.14
    1-hexene 1079.37
    2-isopropoxyethanol 980.03
    2,2,2-trifluoroethanol 472.56
    methyl butyrate 1073.57

    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