4-Methylpentyl isovalerate

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  • Identifiers

    CAS number
    850309-45-4

    Molecular formula
    C11H22O2

    SMILES
    CC(C)CCCOC(=O)CC(C)C

  • Odor profile

    Fragrance
    Fruity 96.23%
    Apple 73.07%
    Herbal 57.11%
    Green 54.25%
    Sweet 52.49%
    Banana 50.22%
    Pineapple 46.07%
    Winey 44.42%
    Oily 40.16%
    Ripe 35.81%

     

    Flavor
    Fruity 79.16%
    Green 70.04%
    Apple 54.32%
    Pineapple 50.1%
    Sweet 50.03%
    Tropical 48.21%
    Banana 45.36%
    Herbal 36.01%
    Ripe 33.26%
    Pear 32.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.43 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 80.11 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble
    • Insoluble (in ethanol)

  • Synonyms

    • 4-Methylpentyl isovalerate
    • Isohexyl 3-methylbutanoate
    • 4-Methylpentyl-3-methylbutanoate
    • 4-Methyl pentyl isovalerate
    • BAA4VZ0OYF
    • UNII-BAA4VZ0OYF
    • FEMA No. 4347
    • 4-Methyl pentyl isovalerate [FHFI]
    • Butanoic acid, 3-methyl-, 4-methylpentyl ester
    • 850309-45-4
    • 4-Methylpentyl 3-methylbutanoate
    • DTXSID60234102
    • SCHEMBL18338892
    • DTXCID20156593
    • Butanoic acid 3-methyl-, 4-methylpentyl ester
    • Q27274561

  • Applications

    4-Methylpentyl isovalerate (CAS 850309-45-4) is primarily used as a fragrance ingredient and odorant in perfumery, contributing fruity and green note profiles. It is employed in cosmetics and personal-care formulations as a fragrance component, and it also finds use in household products and cleaning formulations to impart a pleasant aroma. The compound may serve as an intermediate in fragrance synthesis for industrial manufacturing, and it may be evaluated for flavor/aroma applications in selected food and beverage contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2834.01
    methanol 2973.02
    isopropanol 2755.12
    water 1.45
    ethyl acetate 1581.8
    n-propanol 2342.63
    acetone 2767.05
    n-butanol 2325.9
    acetonitrile 1346.67
    DMF 2044.15
    toluene 806.07
    isobutanol 2152.26
    1,4-dioxane 2487.9
    methyl acetate 1266.45
    THF 3744.41
    2-butanone 1899.46
    n-pentanol 1560.58
    sec-butanol 2418.13
    n-hexane 1148.11
    ethylene glycol 401.22
    NMP 2115.03
    cyclohexane 1226.38
    DMSO 1897.43
    n-butyl acetate 2088.38
    n-octanol 930.15
    chloroform 5171.55
    n-propyl acetate 1131.44
    acetic acid 2984.59
    dichloromethane 3193.43
    cyclohexanone 3645.69
    propylene glycol 817.05
    isopropyl acetate 1263.23
    DMAc 1649.39
    2-ethoxyethanol 1170.15
    isopentanol 2124.69
    n-heptane 380.93
    ethyl formate 1013.53
    1,2-dichloroethane 2340.43
    n-hexanol 2274.29
    2-methoxyethanol 1983.96
    isobutyl acetate 876.84
    tetrachloromethane 989.22
    n-pentyl acetate 1025.8
    transcutol 3929.86
    n-heptanol 874.19
    ethylbenzene 589.77
    MIBK 1150.16
    2-propoxyethanol 2239.87
    tert-butanol 3449.94
    MTBE 2554.07
    2-butoxyethanol 1141.41
    propionic acid 1832.61
    o-xylene 612.4
    formic acid 682.51
    diethyl ether 1837.04
    m-xylene 658.19
    p-xylene 884.67
    chlorobenzene 1293.07
    dimethyl carbonate 343.43
    n-octane 139.15
    formamide 577.93
    cyclopentanone 2710.14
    2-pentanone 1640.8
    anisole 869.26
    cyclopentyl methyl ether 1910.19
    gamma-butyrolactone 2548.74
    1-methoxy-2-propanol 1746.84
    pyridine 1896.54
    3-pentanone 1167.0
    furfural 2010.62
    n-dodecane 90.98
    diethylene glycol 1151.32
    diisopropyl ether 754.59
    tert-amyl alcohol 2789.68
    acetylacetone 1477.74
    n-hexadecane 104.11
    acetophenone 867.66
    methyl propionate 993.71
    isopentyl acetate 1947.26
    trichloroethylene 4293.46
    n-nonanol 774.74
    cyclohexanol 2649.55
    benzyl alcohol 794.51
    2-ethylhexanol 1276.67
    isooctanol 714.26
    dipropyl ether 1206.39
    1,2-dichlorobenzene 1244.11
    ethyl lactate 510.46
    propylene carbonate 1658.12
    n-methylformamide 1037.95
    2-pentanol 1914.39
    n-pentane 605.44
    1-propoxy-2-propanol 1838.97
    1-methoxy-2-propyl acetate 1347.69
    2-(2-methoxypropoxy) propanol 1020.06
    mesitylene 501.75
    ε-caprolactone 2568.48
    p-cymene 443.62
    epichlorohydrin 2587.01
    1,1,1-trichloroethane 3019.74
    2-aminoethanol 958.11
    morpholine-4-carbaldehyde 1821.29
    sulfolane 2720.95
    2,2,4-trimethylpentane 301.21
    2-methyltetrahydrofuran 2925.27
    n-hexyl acetate 1661.2
    isooctane 217.01
    2-(2-butoxyethoxy)ethanol 1453.46
    sec-butyl acetate 918.07
    tert-butyl acetate 1427.13
    decalin 426.39
    glycerin 812.46
    diglyme 2094.0
    acrylic acid 1374.88
    isopropyl myristate 556.35
    n-butyric acid 3010.24
    acetyl acetate 1036.72
    di(2-ethylhexyl) phthalate 498.5
    ethyl propionate 859.91
    nitromethane 2330.62
    1,2-diethoxyethane 1403.09
    benzonitrile 1161.3
    trioctyl phosphate 392.4
    1-bromopropane 1873.11
    gamma-valerolactone 3014.27
    n-decanol 537.35
    triethyl phosphate 429.89
    4-methyl-2-pentanol 1014.88
    propionitrile 1340.87
    vinylene carbonate 1339.35
    1,1,2-trichlorotrifluoroethane 2263.95
    DMS 824.38
    cumene 466.61
    2-octanol 668.22
    2-hexanone 1375.24
    octyl acetate 713.25
    limonene 805.34
    1,2-dimethoxyethane 2100.06
    ethyl orthosilicate 459.2
    tributyl phosphate 519.36
    diacetone alcohol 1444.06
    N,N-dimethylaniline 623.14
    acrylonitrile 1205.49
    aniline 999.53
    1,3-propanediol 1457.1
    bromobenzene 1328.26
    dibromomethane 2614.3
    1,1,2,2-tetrachloroethane 4251.67
    2-methyl-cyclohexyl acetate 963.71
    tetrabutyl urea 615.57
    diisobutyl methanol 709.99
    2-phenylethanol 1006.93
    styrene 670.91
    dioctyl adipate 697.67
    dimethyl sulfate 553.21
    ethyl butyrate 1033.25
    methyl lactate 578.4
    butyl lactate 907.85
    diethyl carbonate 635.4
    propanediol butyl ether 1233.26
    triethyl orthoformate 731.22
    p-tert-butyltoluene 434.66
    methyl 4-tert-butylbenzoate 797.96
    morpholine 3208.77
    tert-butylamine 2254.25
    n-dodecanol 397.78
    dimethoxymethane 1018.52
    ethylene carbonate 1244.67
    cyrene 732.52
    2-ethoxyethyl acetate 1039.16
    2-ethylhexyl acetate 1457.84
    1,2,4-trichlorobenzene 1426.07
    4-methylpyridine 1911.3
    dibutyl ether 1188.45
    2,6-dimethyl-4-heptanol 709.99
    DEF 1540.62
    dimethyl isosorbide 1378.66
    tetrachloroethylene 2699.61
    eugenol 808.88
    triacetin 1048.95
    span 80 1121.95
    1,4-butanediol 595.97
    1,1-dichloroethane 2990.26
    2-methyl-1-pentanol 1472.79
    methyl formate 780.91
    2-methyl-1-butanol 1959.13
    n-decane 174.83
    butyronitrile 1848.03
    3,7-dimethyl-1-octanol 1036.35
    1-chlorooctane 676.57
    1-chlorotetradecane 245.68
    n-nonane 190.88
    undecane 120.08
    tert-butylcyclohexane 388.83
    cyclooctane 323.27
    cyclopentanol 2316.13
    tetrahydropyran 3555.96
    tert-amyl methyl ether 1729.1
    2,5,8-trioxanonane 1298.6
    1-hexene 2006.81
    2-isopropoxyethanol 976.29
    2,2,2-trifluoroethanol 812.28
    methyl butyrate 1299.26

    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