Pentyl 4-methylpentanoate

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  • Identifiers

    CAS number
    25415-71-8

    Molecular formula
    C11H22O2

    SMILES
    CCCCCOC(=O)CCC(C)C

  • Odor profile

    Fragrance
    Fruity 94.89%
    Apple 67.07%
    Herbal 54.71%
    Oily 52.05%
    Winey 50.29%
    Sweet 38.08%
    Pineapple 37.93%
    Fatty 37.1%
    Banana 34.85%
    Green 33.54%

     

    Flavor
    Fruity 74.83%
    Green 64.75%
    Apple 49.69%
    Pineapple 47.34%
    Tropical 45.14%
    Sweet 44.18%
    Herbal 36.39%
    Banana 35.81%
    Pear 34.89%
    Fruit 32.61%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.19 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 87.3 ˚C est.

  • Synonyms

    • PENTYL 4-METHYLPENTANOATE
    • Pentanoic acid, 4-methyl-, pentyl ester
    • 25415-71-8
    • Valeric acid, 4-methyl-, pentyl ester
    • Amyl isocaproate
    • 1-Pentyl isocaproate
    • SCHEMBL14944485
    • DTXSID60180079
    • ZOEZQOYTJSALQT-UHFFFAOYSA-N

  • Applications

    Pentyl 4-methylpentanoate (CAS 25415-71-8) is primarily used as a fragrance ingredient in perfumery and cosmetic formulations, offering an odorant with fruity notes. It is commonly evaluated for flavor/aroma use in food-related applications where permitted by regulations. In cosmetics and personal care, it can serve as a fragrance component; in household and cleaning products, it may contribute to product scent. The ester can also function as an intermediate in organic synthesis for various industrial formulations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4880.74
    methanol 5436.47
    isopropanol 3899.6
    water 0.51
    ethyl acetate 2380.78
    n-propanol 3041.82
    acetone 3419.16
    n-butanol 3084.37
    acetonitrile 2166.11
    DMF 3300.41
    toluene 1188.01
    isobutanol 2398.34
    1,4-dioxane 3645.68
    methyl acetate 1720.76
    THF 4503.41
    2-butanone 2375.26
    n-pentanol 2106.17
    sec-butanol 2822.36
    n-hexane 729.9
    ethylene glycol 421.71
    NMP 1741.1
    cyclohexane 969.86
    DMSO 2722.92
    n-butyl acetate 2891.55
    n-octanol 891.57
    chloroform 4925.78
    n-propyl acetate 1544.72
    acetic acid 2447.15
    dichloromethane 3693.65
    cyclohexanone 3591.08
    propylene glycol 821.85
    isopropyl acetate 1705.85
    DMAc 2075.64
    2-ethoxyethanol 1890.58
    isopentanol 2781.81
    n-heptane 293.72
    ethyl formate 1482.79
    1,2-dichloroethane 2738.98
    n-hexanol 2693.02
    2-methoxyethanol 2960.09
    isobutyl acetate 1043.76
    tetrachloromethane 772.0
    n-pentyl acetate 1180.95
    transcutol 5018.02
    n-heptanol 871.75
    ethylbenzene 708.07
    MIBK 1302.72
    2-propoxyethanol 2862.07
    tert-butanol 4067.24
    MTBE 3093.09
    2-butoxyethanol 1385.06
    propionic acid 1556.68
    o-xylene 667.75
    formic acid 614.72
    diethyl ether 2603.97
    m-xylene 741.8
    p-xylene 952.73
    chlorobenzene 1564.58
    dimethyl carbonate 357.91
    n-octane 112.76
    formamide 772.14
    cyclopentanone 2637.54
    2-pentanone 2115.28
    anisole 1212.62
    cyclopentyl methyl ether 1966.92
    gamma-butyrolactone 2327.8
    1-methoxy-2-propanol 2355.25
    pyridine 3120.78
    3-pentanone 1129.7
    furfural 2263.39
    n-dodecane 76.64
    diethylene glycol 1482.43
    diisopropyl ether 768.6
    tert-amyl alcohol 3009.77
    acetylacetone 1888.66
    n-hexadecane 89.58
    acetophenone 1030.69
    methyl propionate 1169.45
    isopentyl acetate 2517.88
    trichloroethylene 4580.54
    n-nonanol 737.58
    cyclohexanol 2495.72
    benzyl alcohol 1082.91
    2-ethylhexanol 1486.44
    isooctanol 717.61
    dipropyl ether 1413.89
    1,2-dichlorobenzene 1266.4
    ethyl lactate 536.92
    propylene carbonate 1499.74
    n-methylformamide 1418.72
    2-pentanol 2121.49
    n-pentane 463.72
    1-propoxy-2-propanol 2243.08
    1-methoxy-2-propyl acetate 1581.11
    2-(2-methoxypropoxy) propanol 1139.77
    mesitylene 484.64
    ε-caprolactone 2749.94
    p-cymene 443.33
    epichlorohydrin 3160.63
    1,1,1-trichloroethane 2660.88
    2-aminoethanol 1156.01
    morpholine-4-carbaldehyde 2242.94
    sulfolane 2184.83
    2,2,4-trimethylpentane 191.1
    2-methyltetrahydrofuran 3507.25
    n-hexyl acetate 1558.33
    isooctane 162.57
    2-(2-butoxyethoxy)ethanol 1666.43
    sec-butyl acetate 1141.35
    tert-butyl acetate 1557.27
    decalin 334.85
    glycerin 775.58
    diglyme 2845.79
    acrylic acid 1074.7
    isopropyl myristate 550.99
    n-butyric acid 3184.14
    acetyl acetate 1197.56
    di(2-ethylhexyl) phthalate 492.28
    ethyl propionate 1107.52
    nitromethane 2487.19
    1,2-diethoxyethane 2166.61
    benzonitrile 1675.09
    trioctyl phosphate 358.9
    1-bromopropane 2137.37
    gamma-valerolactone 3313.69
    n-decanol 498.91
    triethyl phosphate 452.8
    4-methyl-2-pentanol 1121.06
    propionitrile 1885.54
    vinylene carbonate 1355.59
    1,1,2-trichlorotrifluoroethane 2012.08
    DMS 805.99
    cumene 484.58
    2-octanol 659.8
    2-hexanone 1707.4
    octyl acetate 665.53
    limonene 780.27
    1,2-dimethoxyethane 3433.1
    ethyl orthosilicate 492.6
    tributyl phosphate 482.67
    diacetone alcohol 1545.26
    N,N-dimethylaniline 776.32
    acrylonitrile 1827.41
    aniline 1318.22
    1,3-propanediol 1901.05
    bromobenzene 1620.29
    dibromomethane 2810.06
    1,1,2,2-tetrachloroethane 4040.55
    2-methyl-cyclohexyl acetate 962.68
    tetrabutyl urea 562.27
    diisobutyl methanol 738.18
    2-phenylethanol 1316.2
    styrene 1007.46
    dioctyl adipate 734.61
    dimethyl sulfate 464.77
    ethyl butyrate 1388.58
    methyl lactate 611.25
    butyl lactate 879.55
    diethyl carbonate 778.63
    propanediol butyl ether 1245.53
    triethyl orthoformate 865.3
    p-tert-butyltoluene 438.02
    methyl 4-tert-butylbenzoate 810.38
    morpholine 4910.63
    tert-butylamine 2686.45
    n-dodecanol 363.74
    dimethoxymethane 1503.48
    ethylene carbonate 1290.31
    cyrene 718.38
    2-ethoxyethyl acetate 1261.88
    2-ethylhexyl acetate 1795.83
    1,2,4-trichlorobenzene 1381.31
    4-methylpyridine 3017.94
    dibutyl ether 1237.43
    2,6-dimethyl-4-heptanol 738.18
    DEF 2014.62
    dimethyl isosorbide 1410.38
    tetrachloroethylene 2558.56
    eugenol 876.34
    triacetin 1003.83
    span 80 1162.13
    1,4-butanediol 812.89
    1,1-dichloroethane 3146.51
    2-methyl-1-pentanol 1904.51
    methyl formate 912.96
    2-methyl-1-butanol 2186.0
    n-decane 145.09
    butyronitrile 2709.28
    3,7-dimethyl-1-octanol 1022.78
    1-chlorooctane 572.82
    1-chlorotetradecane 211.52
    n-nonane 151.72
    undecane 100.9
    tert-butylcyclohexane 303.27
    cyclooctane 229.22
    cyclopentanol 2153.83
    tetrahydropyran 4630.85
    tert-amyl methyl ether 1775.07
    2,5,8-trioxanonane 1703.16
    1-hexene 2030.12
    2-isopropoxyethanol 1379.17
    2,2,2-trifluoroethanol 503.73
    methyl butyrate 1830.65

    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