Pentan-2-yl 3-methylbutanoate

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  • Identifiers

    CAS number
    117421-34-8

    Molecular formula
    C10H20O2

    SMILES
    CCCC(C)OC(=O)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 96.28%
    Apple 71.21%
    Green 59.58%
    Banana 55.31%
    Pineapple 50.69%
    Sweet 49.97%
    Herbal 47.12%
    Winey 46.44%
    Ethereal 42.37%
    Ripe 40.37%

     

    Flavor
    Fruity 83.72%
    Green 61.03%
    Pineapple 53.25%
    Tropical 46.55%
    Sweet 46.16%
    Banana 43.39%
    Apple 42.9%
    Herbal 42.19%
    Ripe 33.28%
    Fruit 31.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.31 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    185°C

    Flash point

    • 65.39 ˚C est.

  • Synonyms

    • pentan-2-yl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 1-methylbutyl ester
    • 117421-34-8
    • 2-Pentyl 3-methylbutanoate
    • 2-Pentanol, 3-methylbutanoate
    • 1-methylbutyl-3-methylbutanoate
    • SCHEMBL14763891
    • DTXSID60336175
    • CHEBI:179556
    • DUJBVANUBSYWGF-UHFFFAOYSA-N
    • LMFA07010654
    • G49921
    • EN300-8022723
    • Z1332977285
    • 3-(2-Methoxyphenyl)-2-[(phenylsulfanyl)methyl]-4(3H)-quinazolinone
    • 872-754-6

  • Applications

    Pentan-2-yl 3-methylbutanoate (CAS 117421-34-8) is primarily used as an odorant in perfumery and as a fragrance ingredient in cosmetics and personal care products. It is also employed in household products such as air fresheners and cleaners because of its fruity, ester-like notes. In addition, it may be used as a flavor aroma in certain food-related applications and can serve as an intermediate in fragrance synthesis within industrial manufacturing. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5463.09
    methanol 6570.02
    isopropanol 5224.16
    water 6.52
    ethyl acetate 1973.73
    n-propanol 4240.62
    acetone 3704.44
    n-butanol 4205.41
    acetonitrile 2732.84
    DMF 3010.79
    toluene 1058.54
    isobutanol 3468.76
    1,4-dioxane 4256.59
    methyl acetate 1557.26
    THF 6233.84
    2-butanone 2172.01
    n-pentanol 2677.16
    sec-butanol 4009.99
    n-hexane 1552.53
    ethylene glycol 728.05
    NMP 2885.25
    cyclohexane 2304.74
    DMSO 2606.0
    n-butyl acetate 2424.02
    n-octanol 1724.33
    chloroform 8137.15
    n-propyl acetate 1262.65
    acetic acid 5260.52
    dichloromethane 5156.78
    cyclohexanone 4889.51
    propylene glycol 1457.93
    isopropyl acetate 1362.63
    DMAc 1887.34
    2-ethoxyethanol 1630.15
    isopentanol 3164.56
    n-heptane 799.89
    ethyl formate 1661.73
    1,2-dichloroethane 2781.41
    n-hexanol 3846.3
    2-methoxyethanol 3136.44
    isobutyl acetate 920.79
    tetrachloromethane 1200.13
    n-pentyl acetate 1344.11
    transcutol 4045.95
    n-heptanol 1269.13
    ethylbenzene 723.92
    MIBK 1268.57
    2-propoxyethanol 2915.69
    tert-butanol 4589.27
    MTBE 2691.84
    2-butoxyethanol 1331.83
    propionic acid 2541.3
    o-xylene 674.06
    formic acid 1209.98
    diethyl ether 2562.13
    m-xylene 707.25
    p-xylene 1059.16
    chlorobenzene 1926.1
    dimethyl carbonate 488.12
    n-octane 262.46
    formamide 955.8
    cyclopentanone 3744.24
    2-pentanone 2089.77
    anisole 1002.61
    cyclopentyl methyl ether 2635.37
    gamma-butyrolactone 3732.82
    1-methoxy-2-propanol 2362.59
    pyridine 3015.1
    3-pentanone 1303.35
    furfural 2705.57
    n-dodecane 192.04
    diethylene glycol 1517.18
    diisopropyl ether 878.71
    tert-amyl alcohol 3641.7
    acetylacetone 1758.15
    n-hexadecane 218.52
    acetophenone 933.53
    methyl propionate 1236.24
    isopentyl acetate 1988.64
    trichloroethylene 5119.96
    n-nonanol 1321.93
    cyclohexanol 4395.08
    benzyl alcohol 1117.39
    2-ethylhexanol 1918.77
    isooctanol 935.42
    dipropyl ether 1608.88
    1,2-dichlorobenzene 1465.86
    ethyl lactate 577.14
    propylene carbonate 2372.72
    n-methylformamide 1724.7
    2-pentanol 2914.17
    n-pentane 1112.01
    1-propoxy-2-propanol 2277.47
    1-methoxy-2-propyl acetate 1348.17
    2-(2-methoxypropoxy) propanol 1083.24
    mesitylene 497.32
    ε-caprolactone 3386.36
    p-cymene 531.82
    epichlorohydrin 3469.82
    1,1,1-trichloroethane 3206.85
    2-aminoethanol 1646.19
    morpholine-4-carbaldehyde 2404.38
    sulfolane 3502.12
    2,2,4-trimethylpentane 374.46
    2-methyltetrahydrofuran 4379.58
    n-hexyl acetate 2383.86
    isooctane 286.91
    2-(2-butoxyethoxy)ethanol 1637.89
    sec-butyl acetate 874.81
    tert-butyl acetate 1377.62
    decalin 562.24
    glycerin 1307.61
    diglyme 2189.56
    acrylic acid 1881.49
    isopropyl myristate 769.48
    n-butyric acid 4421.84
    acetyl acetate 1240.71
    di(2-ethylhexyl) phthalate 631.31
    ethyl propionate 930.42
    nitromethane 3630.75
    1,2-diethoxyethane 1539.17
    benzonitrile 1812.72
    trioctyl phosphate 546.32
    1-bromopropane 2475.42
    gamma-valerolactone 3850.56
    n-decanol 894.75
    triethyl phosphate 489.53
    4-methyl-2-pentanol 1294.36
    propionitrile 2258.09
    vinylene carbonate 2057.95
    1,1,2-trichlorotrifluoroethane 2516.08
    DMS 869.16
    cumene 510.54
    2-octanol 1112.56
    2-hexanone 1676.98
    octyl acetate 1038.75
    limonene 1036.42
    1,2-dimethoxyethane 2858.61
    ethyl orthosilicate 511.72
    tributyl phosphate 676.99
    diacetone alcohol 1510.64
    N,N-dimethylaniline 725.12
    acrylonitrile 2019.11
    aniline 1458.56
    1,3-propanediol 2384.9
    bromobenzene 1992.98
    dibromomethane 4165.74
    1,1,2,2-tetrachloroethane 4694.69
    2-methyl-cyclohexyl acetate 1085.13
    tetrabutyl urea 825.24
    diisobutyl methanol 862.36
    2-phenylethanol 1313.41
    styrene 854.02
    dioctyl adipate 993.94
    dimethyl sulfate 688.67
    ethyl butyrate 1222.97
    methyl lactate 707.82
    butyl lactate 1041.32
    diethyl carbonate 756.15
    propanediol butyl ether 1693.21
    triethyl orthoformate 845.62
    p-tert-butyltoluene 514.07
    methyl 4-tert-butylbenzoate 948.03
    morpholine 5064.8
    tert-butylamine 3240.49
    n-dodecanol 653.97
    dimethoxymethane 1623.0
    ethylene carbonate 1894.7
    cyrene 879.51
    2-ethoxyethyl acetate 1151.51
    2-ethylhexyl acetate 1512.58
    1,2,4-trichlorobenzene 1599.41
    4-methylpyridine 2864.01
    dibutyl ether 1694.88
    2,6-dimethyl-4-heptanol 862.36
    DEF 1892.96
    dimethyl isosorbide 1636.48
    tetrachloroethylene 3002.06
    eugenol 860.91
    triacetin 1247.93
    span 80 1464.04
    1,4-butanediol 966.33
    1,1-dichloroethane 3746.6
    2-methyl-1-pentanol 2111.86
    methyl formate 1280.6
    2-methyl-1-butanol 2883.42
    n-decane 361.59
    butyronitrile 3437.57
    3,7-dimethyl-1-octanol 1314.84
    1-chlorooctane 1069.82
    1-chlorotetradecane 401.36
    n-nonane 411.16
    undecane 249.36
    tert-butylcyclohexane 508.76
    cyclooctane 524.69
    cyclopentanol 3900.28
    tetrahydropyran 5651.7
    tert-amyl methyl ether 1783.5
    2,5,8-trioxanonane 1469.83
    1-hexene 2671.49
    2-isopropoxyethanol 1132.15
    2,2,2-trifluoroethanol 1070.3
    methyl butyrate 1545.11

    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