Butanoic acid, 3-methyl-, pentyl ester

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  • Identifiers

    CAS number
    25415-62-7

    Molecular formula
    C10H20O2

    SMILES
    CCCCCOC(=O)CC(C)C

    Retention indicies (RI)

    • Carbowax: 1312.0

  • Odor profile

    Fruity 98.03%
    Apple 79.25%
    Pineapple 64.38%
    Banana 63.69%
    Sweet 62.12%
    Green 61.43%
    Ripe 48.28%
    Ethereal 45.74%
    Winey 45.2%
    Pear 44.31%

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  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 169.00 to 170.00 °C. @ 760.00 mm Hg

    Flash point est.
    69.23 ˚C

  • Synonyms

    • Pentyl 3-methylbutanoate
    • Amyl isovalerate
    • 25415-62-7
    • Pentyl isovalerate
    • Butanoic acid, 3-methyl-, pentyl ester
    • n-Amyl isovalerate
    • 1-Pentyl isovalerate
    • Pentyl 3-methylbutyrate
    • Isovaleric acid, pentyl ester
    • pentyl isopentanoate
    • AI3-33587
    • EINECS 246-954-3
    • NSC 46107
    • E28KFH7P99
    • DTXSID1067093
    • NSC-46107
    • Isovaleric acid, pentyl ester (8CI)
    • N-Amyl iso-valerate
    • Amyl 3-methylbutanoate
    • UNII-E28KFH7P99
    • SCHEMBL1774027
    • DTXCID9037298
    • CHEBI:89724
    • NSC46107
    • LMFA07010988
    • Butanoic acid,3-methyl-,pentyl ester
    • AKOS037645789
    • HY-W127428
    • AS-63519
    • CS-0185662
    • NS00011974
    • A12347
    • Q27161914
    • 246-954-3

  • Applications

    Butanoic acid, 3-methyl-, pentyl ester (CAS 25415-62-7) is a fruity ester used primarily as a flavor and fragrance ingredient: in foods and beverages (confections, baked goods, carbonated drinks, dairy analogs) to deliver soft sweet apple–pear–banana nuances, boost top notes, and provide rounding; in fine fragrance, toiletries, shampoos, soaps, and home care to impart clean fresh fruity facets or to modify fruit–floral accords; within flavor houses it appears in concentrates/premixes and is blended with lighter esters to build apple/pear/tropical profiles, also serving as a low-level aroma carrier; beyond F&F it is used as a GC/MS reference standard in aroma labs, a sensory training reference, and a model compound for studies of esterification, microencapsulation, stability, emission, and biodegradation of esters, with use subject to applicable safety and regulatory requirements.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6593.05
    methanol 7164.28
    isopropanol 6336.68
    water 1.72
    ethyl acetate 3045.13
    n-propanol 5217.27
    acetone 6493.28
    n-butanol 5059.19
    acetonitrile 3467.41
    DMF 4747.26
    toluene 1240.47
    isobutanol 4610.82
    1,4-dioxane 4523.52
    methyl acetate 2321.5
    THF 6961.11
    2-butanone 3620.49
    n-pentanol 3216.8
    sec-butanol 4970.86
    n-hexane 1639.27
    ethylene glycol 776.4
    NMP 3661.79
    cyclohexane 2010.71
    DMSO 4330.19
    n-butyl acetate 3548.42
    n-octanol 1557.46
    chloroform 9392.52
    n-propyl acetate 2026.68
    acetic acid 5947.72
    dichloromethane 6200.21
    cyclohexanone 6798.7
    propylene glycol 1509.96
    isopropyl acetate 2038.9
    DMAc 2652.9
    2-ethoxyethanol 2051.2
    isopentanol 4267.28
    n-heptane 590.75
    ethyl formate 2123.74
    1,2-dichloroethane 4296.76
    n-hexanol 3929.06
    2-methoxyethanol 3897.7
    isobutyl acetate 1350.59
    tetrachloromethane 1388.52
    n-pentyl acetate 1692.1
    transcutol 6205.78
    n-heptanol 1343.76
    ethylbenzene 829.11
    MIBK 1942.0
    2-propoxyethanol 3361.38
    tert-butanol 6382.7
    MTBE 4062.04
    2-butoxyethanol 1684.25
    propionic acid 3366.74
    o-xylene 773.78
    formic acid 1283.41
    diethyl ether 3407.37
    m-xylene 831.33
    p-xylene 1206.79
    chlorobenzene 2332.06
    dimethyl carbonate 603.09
    n-octane 209.73
    formamide 1208.15
    cyclopentanone 5193.6
    2-pentanone 3386.03
    anisole 1332.5
    cyclopentyl methyl ether 3153.8
    gamma-butyrolactone 4743.28
    1-methoxy-2-propanol 3056.2
    pyridine 4113.81
    3-pentanone 1958.91
    furfural 3559.82
    n-dodecane 145.22
    diethylene glycol 1775.15
    diisopropyl ether 1136.37
    tert-amyl alcohol 5020.18
    acetylacetone 2683.7
    n-hexadecane 169.68
    acetophenone 1254.41
    methyl propionate 1788.17
    isopentyl acetate 2899.49
    trichloroethylene 7848.43
    n-nonanol 1267.33
    cyclohexanol 4970.79
    benzyl alcohol 1332.37
    2-ethylhexanol 2014.36
    isooctanol 1061.29
    dipropyl ether 1956.29
    1,2-dichlorobenzene 1929.74
    ethyl lactate 769.36
    propylene carbonate 2802.07
    n-methylformamide 2365.28
    2-pentanol 3800.99
    n-pentane 969.76
    1-propoxy-2-propanol 2814.25
    1-methoxy-2-propyl acetate 1876.68
    2-(2-methoxypropoxy) propanol 1400.81
    mesitylene 627.2
    ε-caprolactone 4466.7
    p-cymene 589.46
    epichlorohydrin 4697.1
    1,1,1-trichloroethane 4860.48
    2-aminoethanol 1858.66
    morpholine-4-carbaldehyde 3039.11
    sulfolane 4875.64
    2,2,4-trimethylpentane 361.62
    2-methyltetrahydrofuran 5199.31
    n-hexyl acetate 2668.48
    isooctane 296.1
    2-(2-butoxyethoxy)ethanol 2059.82
    sec-butyl acetate 1383.99
    tert-butyl acetate 2066.25
    decalin 564.51
    glycerin 1427.53
    diglyme 3107.85
    acrylic acid 2527.4
    isopropyl myristate 856.15
    n-butyric acid 6109.77
    acetyl acetate 1750.27
    di(2-ethylhexyl) phthalate 700.41
    ethyl propionate 1432.52
    nitromethane 5021.91
    1,2-diethoxyethane 2228.55
    benzonitrile 2182.04
    trioctyl phosphate 564.45
    1-bromopropane 3394.69
    gamma-valerolactone 5278.3
    n-decanol 866.08
    triethyl phosphate 597.89
    4-methyl-2-pentanol 1654.07
    propionitrile 2958.97
    vinylene carbonate 2404.72
    1,1,2-trichlorotrifluoroethane 3647.2
    DMS 1150.59
    cumene 592.27
    2-octanol 1100.0
    2-hexanone 2532.4
    octyl acetate 1120.06
    limonene 1129.29
    1,2-dimethoxyethane 3851.57
    ethyl orthosilicate 618.94
    tributyl phosphate 750.01
    diacetone alcohol 2198.2
    N,N-dimethylaniline 910.95
    acrylonitrile 2776.22
    aniline 1754.22
    1,3-propanediol 2917.49
    bromobenzene 2395.43
    dibromomethane 5070.75
    1,1,2,2-tetrachloroethane 7084.92
    2-methyl-cyclohexyl acetate 1313.3
    tetrabutyl urea 918.68
    diisobutyl methanol 1061.45
    2-phenylethanol 1468.23
    styrene 1075.81
    dioctyl adipate 1070.8
    dimethyl sulfate 919.43
    ethyl butyrate 1644.5
    methyl lactate 955.72
    butyl lactate 1353.74
    diethyl carbonate 962.28
    propanediol butyl ether 1955.89
    triethyl orthoformate 1043.33
    p-tert-butyltoluene 570.07
    methyl 4-tert-butylbenzoate 1137.35
    morpholine 5959.47
    tert-butylamine 4085.34
    n-dodecanol 624.58
    dimethoxymethane 1978.36
    ethylene carbonate 2255.17
    cyrene 1008.25
    2-ethoxyethyl acetate 1533.37
    2-ethylhexyl acetate 2073.3
    1,2,4-trichlorobenzene 2130.64
    4-methylpyridine 3837.09
    dibutyl ether 1945.99
    2,6-dimethyl-4-heptanol 1061.45
    DEF 3076.38
    dimethyl isosorbide 1930.68
    tetrachloroethylene 4548.01
    eugenol 1132.1
    triacetin 1485.48
    span 80 1668.91
    1,4-butanediol 1086.02
    1,1-dichloroethane 5477.11
    2-methyl-1-pentanol 2653.36
    methyl formate 1636.82
    2-methyl-1-butanol 3751.27
    n-decane 285.49
    butyronitrile 4315.4
    3,7-dimethyl-1-octanol 1523.91
    1-chlorooctane 1060.5
    1-chlorotetradecane 367.24
    n-nonane 311.35
    undecane 193.51
    tert-butylcyclohexane 515.39
    cyclooctane 441.35
    cyclopentanol 4516.71
    tetrahydropyran 6754.24
    tert-amyl methyl ether 2497.9
    2,5,8-trioxanonane 1959.88
    1-hexene 3412.0
    2-isopropoxyethanol 1519.74
    2,2,2-trifluoroethanol 1297.76
    methyl butyrate 2426.18

    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

Botanical

Name CAS Botanical Proportion
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.04%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%
Armoise (Israel) 8008-93-3 Artemisia herba-alba Asso, fam. Asteraceae (Compositae) 0.01%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.2%
Eucalyptus melliodora (Australia) Eucalyptus melliodora Cumn., fam. Myrtaceae 1.37%