Pentanoic acid, 2-methyl, 3-methylbutyl ester

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  • Identifiers

    CAS number
    5448-56-6

    Molecular formula
    C11H22O2

    SMILES
    CCCC(C)C(=O)OCCC(C)C

  • Odor profile

    Fragrance
    Fruity 92.32%
    Apple 64.53%
    Oily 57.53%
    Herbal 56.28%
    Fatty 51.49%
    Winey 50.2%
    Sweet 41.7%
    Floral 38.56%
    Green 35.93%
    Waxy 34.33%

     

    Flavor
    Fruity 87.05%
    Green 72.93%
    Apple 60.17%
    Tropical 52.32%
    Sweet 48.87%
    Pineapple 46.96%
    Berry 40.14%
    Pear 38.9%
    Waxy 36.78%
    Banana 35.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.3 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    208°C

    Flash point

    • 77.98 ˚C est.

  • Synonyms

    • Pentanoic acid, 2-methyl, 3-methylbutyl ester
    • 5448-56-6
    • DTXSID00280663
    • NSC17897
    • SCHEMBL7219101
    • DTXCID00231817
    • ACBVJQOFOUNQJU-UHFFFAOYSA-N
    • NSC-17897
    • N-[1-([2-(1-Adamantyl)ethyl]amino)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]-3-chlorobenzamide

  • Applications

    Pentanoic acid, 2-methyl, 3-methylbutyl ester (CAS number: 5448-56-6) is used primarily as a fragrance ingredient in perfumery, often contributing fruity notes, and as a flavor/aroma component in the food-flavor sector; it is also employed in cosmetics/personal care products and in household products (such as air fresheners and detergents) to deliver scent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8615.02
    methanol 8742.62
    isopropanol 7876.29
    water 1.98
    ethyl acetate 6344.12
    n-propanol 6612.46
    acetone 7258.62
    n-butanol 6647.0
    acetonitrile 5372.0
    DMF 4536.83
    toluene 2076.48
    isobutanol 5836.93
    1,4-dioxane 7283.86
    methyl acetate 3906.37
    THF 8044.91
    2-butanone 5124.79
    n-pentanol 4117.26
    sec-butanol 6761.48
    n-hexane 2102.72
    ethylene glycol 555.0
    NMP 3672.54
    cyclohexane 2835.11
    DMSO 3231.27
    n-butyl acetate 6606.18
    n-octanol 2087.69
    chloroform 11126.05
    n-propyl acetate 3754.2
    acetic acid 6270.25
    dichloromethane 7761.16
    cyclohexanone 8390.75
    propylene glycol 1132.33
    isopropyl acetate 4406.87
    DMAc 3231.22
    2-ethoxyethanol 3131.0
    isopentanol 6148.19
    n-heptane 786.4
    ethyl formate 3538.36
    1,2-dichloroethane 5788.94
    n-hexanol 5325.45
    2-methoxyethanol 4782.35
    isobutyl acetate 2366.66
    tetrachloromethane 2310.47
    n-pentyl acetate 3001.88
    transcutol 8759.92
    n-heptanol 2047.48
    ethylbenzene 1464.49
    MIBK 3018.88
    2-propoxyethanol 4693.54
    tert-butanol 8618.01
    MTBE 8138.29
    2-butoxyethanol 2720.25
    propionic acid 3613.66
    o-xylene 1345.87
    formic acid 1329.27
    diethyl ether 7022.69
    m-xylene 1389.75
    p-xylene 2213.47
    chlorobenzene 3387.14
    dimethyl carbonate 715.25
    n-octane 334.19
    formamide 1511.11
    cyclopentanone 5561.84
    2-pentanone 4842.57
    anisole 2113.98
    cyclopentyl methyl ether 4079.22
    gamma-butyrolactone 5321.97
    1-methoxy-2-propanol 3567.3
    pyridine 5827.26
    3-pentanone 2902.21
    furfural 4157.96
    n-dodecane 212.12
    diethylene glycol 2093.69
    diisopropyl ether 2261.66
    tert-amyl alcohol 7706.44
    acetylacetone 3722.07
    n-hexadecane 249.68
    acetophenone 1904.33
    methyl propionate 2679.43
    isopentyl acetate 5676.05
    trichloroethylene 10120.71
    n-nonanol 1707.81
    cyclohexanol 5985.27
    benzyl alcohol 1785.78
    2-ethylhexanol 3144.95
    isooctanol 1746.34
    dipropyl ether 3085.62
    1,2-dichlorobenzene 2643.29
    ethyl lactate 935.62
    propylene carbonate 3385.09
    n-methylformamide 2554.73
    2-pentanol 5302.74
    n-pentane 1317.46
    1-propoxy-2-propanol 3826.75
    1-methoxy-2-propyl acetate 2983.43
    2-(2-methoxypropoxy) propanol 1797.53
    mesitylene 993.23
    ε-caprolactone 6648.42
    p-cymene 977.95
    epichlorohydrin 6449.55
    1,1,1-trichloroethane 7108.15
    2-aminoethanol 1731.49
    morpholine-4-carbaldehyde 3955.42
    sulfolane 4167.33
    2,2,4-trimethylpentane 615.54
    2-methyltetrahydrofuran 7678.87
    n-hexyl acetate 4014.52
    isooctane 503.41
    2-(2-butoxyethoxy)ethanol 2766.47
    sec-butyl acetate 2769.32
    tert-butyl acetate 3488.56
    decalin 915.22
    glycerin 1122.93
    diglyme 4683.49
    acrylic acid 2427.31
    isopropyl myristate 1197.36
    n-butyric acid 7922.4
    acetyl acetate 3054.92
    di(2-ethylhexyl) phthalate 907.07
    ethyl propionate 2568.5
    nitromethane 6027.25
    1,2-diethoxyethane 4287.69
    benzonitrile 3200.71
    trioctyl phosphate 709.36
    1-bromopropane 4672.08
    gamma-valerolactone 6743.5
    n-decanol 1156.54
    triethyl phosphate 874.52
    4-methyl-2-pentanol 2630.2
    propionitrile 4370.19
    vinylene carbonate 2943.49
    1,1,2-trichlorotrifluoroethane 3958.71
    DMS 1622.99
    cumene 1027.63
    2-octanol 1696.16
    2-hexanone 3761.16
    octyl acetate 1477.13
    limonene 1771.26
    1,2-dimethoxyethane 5939.2
    ethyl orthosilicate 978.55
    tributyl phosphate 986.65
    diacetone alcohol 2866.12
    N,N-dimethylaniline 1353.06
    acrylonitrile 3561.66
    aniline 2392.17
    1,3-propanediol 3296.07
    bromobenzene 3645.13
    dibromomethane 6102.1
    1,1,2,2-tetrachloroethane 8959.79
    2-methyl-cyclohexyl acetate 2041.67
    tetrabutyl urea 1092.03
    diisobutyl methanol 1529.46
    2-phenylethanol 2178.96
    styrene 1752.0
    dioctyl adipate 1387.42
    dimethyl sulfate 921.08
    ethyl butyrate 3032.35
    methyl lactate 931.77
    butyl lactate 1820.21
    diethyl carbonate 1620.83
    propanediol butyl ether 2184.51
    triethyl orthoformate 1759.91
    p-tert-butyltoluene 929.57
    methyl 4-tert-butylbenzoate 1526.58
    morpholine 9107.14
    tert-butylamine 6293.66
    n-dodecanol 830.33
    dimethoxymethane 2542.28
    ethylene carbonate 2976.38
    cyrene 1187.93
    2-ethoxyethyl acetate 2704.81
    2-ethylhexyl acetate 4198.72
    1,2,4-trichlorobenzene 2845.36
    4-methylpyridine 5927.19
    dibutyl ether 2981.52
    2,6-dimethyl-4-heptanol 1529.46
    DEF 4487.54
    dimethyl isosorbide 2489.4
    tetrachloroethylene 6089.65
    eugenol 1482.24
    triacetin 1890.69
    span 80 1943.82
    1,4-butanediol 1285.96
    1,1-dichloroethane 7703.08
    2-methyl-1-pentanol 4067.77
    methyl formate 1832.66
    2-methyl-1-butanol 5548.19
    n-decane 423.11
    butyronitrile 6320.41
    3,7-dimethyl-1-octanol 2171.35
    1-chlorooctane 1552.51
    1-chlorotetradecane 518.25
    n-nonane 457.12
    undecane 284.23
    tert-butylcyclohexane 825.9
    cyclooctane 665.9
    cyclopentanol 4660.57
    tetrahydropyran 10327.64
    tert-amyl methyl ether 4788.01
    2,5,8-trioxanonane 2496.23
    1-hexene 4635.18
    2-isopropoxyethanol 2505.83
    2,2,2-trifluoroethanol 1410.15
    methyl butyrate 4283.37

    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