Pentyl 2-methylbutyrate

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  • Identifiers

    CAS number
    68039-26-9

    Molecular formula
    C10H20O2

    SMILES
    CCCCCOC(=O)C(C)CC

    Retention indicies (RI)

    • Carbowax: 1324.0

  • Odor profile

    Fruity 96.92%
    Apple 76.46%
    Green 60.34%
    Tropical 55.88%
    Pineapple 54.99%
    Sweet 52.42%
    Banana 50.13%
    Pear 45.84%
    Herbal 43.89%
    Winey 41.64%

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  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    197°C

    Flash point est.
    72.0 ˚C

  • Synonyms

    • AMYL-2-METHYLBUTYRATE
    • 68039-26-9
    • Pentyl 2-methylbutyrate
    • Pentyl 2-methylbutanoate
    • Amyl 2-methylbutyrate
    • Butanoic acid, 2-methyl-, pentyl ester
    • n-Amyl 2-methylbutyrate
    • n-Amyl 2-methylbutanoate
    • EINECS 268-244-2
    • N-Amyl 2-methyl butyrate
    • DTXSID50867443
    • MFCD00129713
    • amyl 2-methyl butyrate
    • Pentyl-2-methylbutanoat
    • Pentyl 2-methylbutanoate #
    • Pentyl 2-methylbutyric acid
    • 2WV2T5M4J2
    • SCHEMBL2418446
    • DTXCID30815629
    • Butanoic acid,2-methyl-,pentyl ester
    • AKOS006239757
    • BS-49056
    • CS-0454821
    • NS00063708
    • E79269
    • 268-244-2

  • Applications

    Pentyl 2-methylbutyrate (CAS 68039-26-9) is a fruity ester with ripe apple/pear/banana-apricot and fresh green nuances, used primarily as a flavoring ingredient in foods and beverages (soft drinks, confectionery, dairy, baked goods, mixed fruit profiles) to build bright top notes, enhance juiciness, and add ripeness, often blended with other fruity esters, lactones, and terpenes; in fine fragrance and personal care (soaps, shampoos, body washes, deodorants) as well as air care and candles for clean, soft fruity effects; in alcoholic beverages for fruit-note adjustment; as a reference/calibration compound in flavor analytics and sensory training, and occasionally as an odor masker in technical formulations; it has moderate volatility, good compatibility with common flavor/fragrance solvents, and is applied at low levels in line with industry safety guidance and relevant regulatory frameworks.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12393.69
    methanol 13512.65
    isopropanol 10739.12
    water 1.8
    ethyl acetate 10900.97
    n-propanol 9986.36
    acetone 15221.88
    n-butanol 9555.61
    acetonitrile 13471.41
    DMF 9451.33
    toluene 3858.93
    isobutanol 8965.08
    1,4-dioxane 11134.73
    methyl acetate 8020.51
    THF 10228.67
    2-butanone 10661.18
    n-pentanol 6734.94
    sec-butanol 10310.63
    n-hexane 3217.79
    ethylene glycol 757.04
    NMP 6947.7
    cyclohexane 3775.54
    DMSO 7511.83
    n-butyl acetate 11442.62
    n-octanol 3338.12
    chloroform 22108.03
    n-propyl acetate 8030.58
    acetic acid 9844.39
    dichloromethane 17874.1
    cyclohexanone 14191.6
    propylene glycol 1448.6
    isopropyl acetate 6630.67
    DMAc 5996.71
    2-ethoxyethanol 5332.03
    isopentanol 9536.18
    n-heptane 1063.88
    ethyl formate 6676.18
    1,2-dichloroethane 12515.19
    n-hexanol 7168.27
    2-methoxyethanol 7561.74
    isobutyl acetate 4415.68
    tetrachloromethane 4403.74
    n-pentyl acetate 5766.34
    transcutol 14743.51
    n-heptanol 3065.92
    ethylbenzene 2758.08
    MIBK 4827.91
    2-propoxyethanol 6717.56
    tert-butanol 12742.67
    MTBE 13360.87
    2-butoxyethanol 4099.1
    propionic acid 6724.19
    o-xylene 2366.84
    formic acid 2005.78
    diethyl ether 11673.99
    m-xylene 2292.85
    p-xylene 4063.5
    chlorobenzene 7259.55
    dimethyl carbonate 1404.13
    n-octane 523.34
    formamide 2949.63
    cyclopentanone 10489.81
    2-pentanone 9015.72
    anisole 4247.13
    cyclopentyl methyl ether 6511.63
    gamma-butyrolactone 10152.07
    1-methoxy-2-propanol 5215.75
    pyridine 12205.12
    3-pentanone 5602.22
    furfural 8053.81
    n-dodecane 317.39
    diethylene glycol 2802.67
    diisopropyl ether 3332.37
    tert-amyl alcohol 11903.24
    acetylacetone 6719.12
    n-hexadecane 374.13
    acetophenone 3867.78
    methyl propionate 5245.15
    isopentyl acetate 9253.05
    trichloroethylene 21862.5
    n-nonanol 2624.72
    cyclohexanol 9391.02
    benzyl alcohol 3390.63
    2-ethylhexanol 4619.45
    isooctanol 2675.64
    dipropyl ether 4779.56
    1,2-dichlorobenzene 5645.65
    ethyl lactate 1669.06
    propylene carbonate 5653.57
    n-methylformamide 5896.22
    2-pentanol 7898.75
    n-pentane 1894.71
    1-propoxy-2-propanol 5553.63
    1-methoxy-2-propyl acetate 4595.2
    2-(2-methoxypropoxy) propanol 2628.63
    mesitylene 1600.64
    ε-caprolactone 11023.47
    p-cymene 1584.91
    epichlorohydrin 11800.77
    1,1,1-trichloroethane 13952.08
    2-aminoethanol 2509.09
    morpholine-4-carbaldehyde 6433.07
    sulfolane 8148.21
    2,2,4-trimethylpentane 892.64
    2-methyltetrahydrofuran 11152.31
    n-hexyl acetate 6604.62
    isooctane 674.01
    2-(2-butoxyethoxy)ethanol 4000.84
    sec-butyl acetate 5029.32
    tert-butyl acetate 5492.81
    decalin 1346.4
    glycerin 1461.49
    diglyme 7434.73
    acrylic acid 4719.54
    isopropyl myristate 1910.29
    n-butyric acid 11921.45
    acetyl acetate 5074.64
    di(2-ethylhexyl) phthalate 1400.14
    ethyl propionate 5247.32
    nitromethane 12938.07
    1,2-diethoxyethane 7921.53
    benzonitrile 7095.15
    trioctyl phosphate 1098.26
    1-bromopropane 9513.26
    gamma-valerolactone 11334.21
    n-decanol 1727.66
    triethyl phosphate 1458.05
    4-methyl-2-pentanol 3606.92
    propionitrile 9920.95
    vinylene carbonate 5501.58
    1,1,2-trichlorotrifluoroethane 6838.46
    DMS 2818.34
    cumene 1830.73
    2-octanol 2630.55
    2-hexanone 7562.8
    octyl acetate 2365.8
    limonene 2705.94
    1,2-dimethoxyethane 10660.49
    ethyl orthosilicate 1562.06
    tributyl phosphate 1600.92
    diacetone alcohol 4305.36
    N,N-dimethylaniline 2589.02
    acrylonitrile 9601.06
    aniline 4886.69
    1,3-propanediol 4628.74
    bromobenzene 8005.14
    dibromomethane 13378.43
    1,1,2,2-tetrachloroethane 17327.59
    2-methyl-cyclohexyl acetate 3083.5
    tetrabutyl urea 1844.96
    diisobutyl methanol 2166.6
    2-phenylethanol 3464.51
    styrene 3896.38
    dioctyl adipate 2170.93
    dimethyl sulfate 1816.86
    ethyl butyrate 5437.72
    methyl lactate 1573.23
    butyl lactate 3074.08
    diethyl carbonate 2943.82
    propanediol butyl ether 3385.97
    triethyl orthoformate 2914.3
    p-tert-butyltoluene 1439.72
    methyl 4-tert-butylbenzoate 2530.89
    morpholine 13801.54
    tert-butylamine 9786.88
    n-dodecanol 1185.71
    dimethoxymethane 4430.2
    ethylene carbonate 5289.55
    cyrene 1779.67
    2-ethoxyethyl acetate 4958.37
    2-ethylhexyl acetate 6607.34
    1,2,4-trichlorobenzene 5537.48
    4-methylpyridine 12498.57
    dibutyl ether 5477.72
    2,6-dimethyl-4-heptanol 2166.6
    DEF 8737.97
    dimethyl isosorbide 3675.22
    tetrachloroethylene 11679.22
    eugenol 2524.69
    triacetin 3194.5
    span 80 2825.5
    1,4-butanediol 1971.36
    1,1-dichloroethane 15750.69
    2-methyl-1-pentanol 6806.43
    methyl formate 3925.79
    2-methyl-1-butanol 9027.13
    n-decane 670.21
    butyronitrile 12778.91
    3,7-dimethyl-1-octanol 3363.02
    1-chlorooctane 2641.47
    1-chlorotetradecane 785.44
    n-nonane 741.38
    undecane 434.81
    tert-butylcyclohexane 1230.08
    cyclooctane 853.96
    cyclopentanol 6996.21
    tetrahydropyran 15657.99
    tert-amyl methyl ether 7596.24
    2,5,8-trioxanonane 3836.31
    1-hexene 8316.63
    2-isopropoxyethanol 4067.53
    2,2,2-trifluoroethanol 2158.73
    methyl butyrate 8956.06

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.05%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Hyptis spicigera (Mali) Hyptis spicigera Lam., fam. Lamiaceae (Labiatae) 0.05%