Propanoic acid, 2-methyl-, 1-methylbutyl ester

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  • Identifiers

    CAS number
    54340-93-1

    Molecular formula
    C9H18O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 98.1%
    Apple 72.15%
    Green 67.44%
    Sweet 66.83%
    Banana 61.67%
    Pineapple 59.98%
    Tropical 58.85%
    Pear 47.41%
    Ripe 46.23%
    Ethereal 44.84%

     

    Flavor
    Fruity 90.93%
    Green 62.56%
    Sweet 54.83%
    Tropical 54.06%
    Pineapple 53.68%
    Apple 52.19%
    Berry 38.98%
    Banana 38.33%
    Ripe 34.73%
    Pear 33.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.56 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    163°C

    Flash point

    • 50.92 ˚C est.

  • Synonyms

    • Propanoic acid, 2-methyl-, 1-methylbutyl ester
    • 54340-93-1
    • DTXSID20338817
    • RefChem:1096869
    • DTXCID10289900
    • pentan-2-yl 2-methylpropanoate
    • .alpha.-Methylbutyl isobutyrate
    • Isobutyric acid 1-methylbutyl ester
    • Propanoic acid,2-methyl-,1-methylbutyl ester
    • 2-Pentyl 2-methylpropanoate
    • SCHEMBL880134
    • 1-Methylbutyl 2-methylpropanoate #
    • DB-308134
    • 54340-93-1

  • Applications

    Propanoic acid, 2-methyl-, 1-methylbutyl ester (CAS 54340-93-1) is primarily used as a fragrance ingredient and aroma component in perfumery and flavor formulations, reflecting its ester-like fruity notes; it can also function as an odorant or fixative in cosmetics and household products. It can act as a solvent or processing aid in coatings, inks, and cleaning formulations, helping dissolve resins and actives. In cosmetics and personal care, it is used as a fragrance ingredient in products such as moisturizers and shampoos, within regulatory limits. In industrial manufacturing, it serves as an intermediate for synthesizing other fragrance esters and related compounds. It may be used as a processing aid or, in niche applications, as a plasticizer in some polymer systems, and it can be a building block for flavor/fragrance synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6326.95
    methanol 6971.67
    isopropanol 7156.58
    water 9.38
    ethyl acetate 3943.5
    n-propanol 5903.69
    acetone 6024.41
    n-butanol 5655.3
    acetonitrile 5555.94
    DMF 4869.78
    toluene 2502.91
    isobutanol 5796.49
    1,4-dioxane 5758.94
    methyl acetate 3422.28
    THF 6252.93
    2-butanone 4653.31
    n-pentanol 4236.13
    sec-butanol 7328.53
    n-hexane 2898.43
    ethylene glycol 777.97
    NMP 4477.03
    cyclohexane 3026.92
    DMSO 3380.86
    n-butyl acetate 4989.41
    n-octanol 3129.77
    chloroform 14250.96
    n-propyl acetate 2934.14
    acetic acid 5473.89
    dichloromethane 9819.89
    cyclohexanone 7212.13
    propylene glycol 1517.84
    isopropyl acetate 2852.4
    DMAc 4132.3
    2-ethoxyethanol 3137.72
    isopentanol 5380.25
    n-heptane 1146.22
    ethyl formate 3009.89
    1,2-dichloroethane 5293.68
    n-hexanol 5338.88
    2-methoxyethanol 4368.9
    isobutyl acetate 2052.14
    tetrachloromethane 3112.12
    n-pentyl acetate 3128.52
    transcutol 5877.87
    n-heptanol 2569.24
    ethylbenzene 2030.03
    MIBK 2611.15
    2-propoxyethanol 4361.15
    tert-butanol 7416.07
    MTBE 6665.37
    2-butoxyethanol 2770.06
    propionic acid 3945.73
    o-xylene 1827.57
    formic acid 1265.89
    diethyl ether 4827.55
    m-xylene 1769.06
    p-xylene 3020.99
    chlorobenzene 3649.56
    dimethyl carbonate 903.17
    n-octane 569.46
    formamide 1322.14
    cyclopentanone 5469.14
    2-pentanone 4053.7
    anisole 2461.03
    cyclopentyl methyl ether 3929.12
    gamma-butyrolactone 5542.26
    1-methoxy-2-propanol 3414.55
    pyridine 5117.6
    3-pentanone 2800.35
    furfural 4394.47
    n-dodecane 382.14
    diethylene glycol 2107.39
    diisopropyl ether 1829.37
    tert-amyl alcohol 7289.05
    acetylacetone 3027.91
    n-hexadecane 437.82
    acetophenone 2334.89
    methyl propionate 2479.03
    isopentyl acetate 4380.66
    trichloroethylene 10127.19
    n-nonanol 2379.85
    cyclohexanol 6036.21
    benzyl alcohol 2265.75
    2-ethylhexanol 3313.16
    isooctanol 2132.57
    dipropyl ether 2801.75
    1,2-dichlorobenzene 3085.71
    ethyl lactate 1104.9
    propylene carbonate 3578.16
    n-methylformamide 2707.29
    2-pentanol 4763.5
    n-pentane 1811.79
    1-propoxy-2-propanol 3518.75
    1-methoxy-2-propyl acetate 2403.01
    2-(2-methoxypropoxy) propanol 1690.15
    mesitylene 1215.84
    ε-caprolactone 5914.87
    p-cymene 1284.17
    epichlorohydrin 5427.52
    1,1,1-trichloroethane 7179.27
    2-aminoethanol 1999.25
    morpholine-4-carbaldehyde 4010.03
    sulfolane 5179.21
    2,2,4-trimethylpentane 922.83
    2-methyltetrahydrofuran 6664.97
    n-hexyl acetate 4458.2
    isooctane 612.36
    2-(2-butoxyethoxy)ethanol 2347.7
    sec-butyl acetate 2147.4
    tert-butyl acetate 2720.42
    decalin 1097.95
    glycerin 1417.95
    diglyme 4207.74
    acrylic acid 2810.7
    isopropyl myristate 1324.75
    n-butyric acid 5920.9
    acetyl acetate 2231.15
    di(2-ethylhexyl) phthalate 1047.67
    ethyl propionate 2214.62
    nitromethane 5453.53
    1,2-diethoxyethane 3188.98
    benzonitrile 3799.01
    trioctyl phosphate 888.4
    1-bromopropane 5122.01
    gamma-valerolactone 6095.76
    n-decanol 1560.21
    triethyl phosphate 981.67
    4-methyl-2-pentanol 2432.2
    propionitrile 4844.49
    vinylene carbonate 3380.11
    1,1,2-trichlorotrifluoroethane 3902.61
    DMS 1791.33
    cumene 1380.68
    2-octanol 2430.68
    2-hexanone 3601.3
    octyl acetate 1756.46
    limonene 2050.24
    1,2-dimethoxyethane 5594.4
    ethyl orthosilicate 1048.33
    tributyl phosphate 1144.49
    diacetone alcohol 2547.35
    N,N-dimethylaniline 1800.93
    acrylonitrile 4355.97
    aniline 2642.46
    1,3-propanediol 2987.55
    bromobenzene 4151.41
    dibromomethane 7805.79
    1,1,2,2-tetrachloroethane 9383.72
    2-methyl-cyclohexyl acetate 1968.08
    tetrabutyl urea 1284.9
    diisobutyl methanol 1564.26
    2-phenylethanol 2342.85
    styrene 2316.21
    dioctyl adipate 1578.64
    dimethyl sulfate 1303.21
    ethyl butyrate 2422.78
    methyl lactate 1159.82
    butyl lactate 1934.54
    diethyl carbonate 1548.5
    propanediol butyl ether 2521.56
    triethyl orthoformate 1620.43
    p-tert-butyltoluene 1196.11
    methyl 4-tert-butylbenzoate 1820.91
    morpholine 6698.31
    tert-butylamine 5729.42
    n-dodecanol 1118.71
    dimethoxymethane 2545.62
    ethylene carbonate 3114.88
    cyrene 1374.72
    2-ethoxyethyl acetate 2332.22
    2-ethylhexyl acetate 3384.88
    1,2,4-trichlorobenzene 3283.51
    4-methylpyridine 6123.91
    dibutyl ether 3294.81
    2,6-dimethyl-4-heptanol 1564.26
    DEF 4256.18
    dimethyl isosorbide 2400.65
    tetrachloroethylene 6361.12
    eugenol 1684.11
    triacetin 2122.83
    span 80 1933.37
    1,4-butanediol 1662.92
    1,1-dichloroethane 7956.81
    2-methyl-1-pentanol 4317.87
    methyl formate 2089.04
    2-methyl-1-butanol 5469.89
    n-decane 723.27
    butyronitrile 6359.17
    3,7-dimethyl-1-octanol 2614.54
    1-chlorooctane 2249.78
    1-chlorotetradecane 746.93
    n-nonane 820.37
    undecane 504.37
    tert-butylcyclohexane 1099.8
    cyclooctane 838.91
    cyclopentanol 5346.88
    tetrahydropyran 7640.85
    tert-amyl methyl ether 4324.13
    2,5,8-trioxanonane 2221.23
    1-hexene 5433.13
    2-isopropoxyethanol 2487.19
    2,2,2-trifluoroethanol 1387.81
    methyl butyrate 3676.35

    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