2-Methylbutyl pentanoate

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  • Identifiers

    CAS number
    55590-83-5

    Molecular formula
    C10H20O2

    SMILES
    CCCCC(=O)OCC(C)CC

  • Odor profile

    Fruity 96.61%
    Apple 73.24%
    Pineapple 53.2%
    Winey 48.37%
    Banana 43.71%
    Oily 41.21%
    Green 40.68%
    Fatty 40.41%
    Tropical 39.07%
    Sweet 38.81%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point est.
    72.02 ˚C

  • Synonyms

    • 2-Methylbutyl valerate
    • 2-Methylbutyl pentanoate
    • 55590-83-5
    • Pentanoic acid, 2-methylbutyl ester
    • EINECS 259-716-9
    • AI3-33706
    • 2-Methylbutyl valeric acid
    • 2-Methylbutyl pentanoate #
    • 2-Methylbutyl pentanoic acid
    • SCHEMBL4310169
    • DTXSID50866491
    • DB-251606
    • NS00054842
    • 259-716-9

  • Applications

    2-Methylbutyl pentanoate (CAS 55590-83-5) is a fruity, sweet-smelling ester typical of alkyl pentanoates, used primarily as a flavoring ingredient in foods and beverages (confections, baked goods, dairy products, and snacks) to enhance and round fruity notes and to mask off-flavors, and as a fragrance component in perfumes, cosmetics, personal care, cleaners, and air care; in laboratories it serves as a reference or spiking standard for GC/GC–MS, in aroma profiling of fruits and foods, and in sensory studies, and it can also function as an intermediate toward related aroma esters; from a formulation standpoint it blends well with common flavor/fragrance solvents, works in encapsulated and emulsified systems, offers medium volatility for quick lift with moderate substantivity, and should be dosed at low levels in line with flavor/fragrance safety guidelines (e.g., FEMA/IFRA) and local regulations, noting that esters may hydrolyze under strong alkaline conditions or prolonged high heat.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3513.98
    methanol 3281.41
    isopropanol 3175.98
    water 0.67
    ethyl acetate 1939.69
    n-propanol 2331.22
    acetone 2582.75
    n-butanol 2363.63
    acetonitrile 1802.34
    DMF 2180.18
    toluene 895.91
    isobutanol 2042.86
    1,4-dioxane 2804.28
    methyl acetate 1542.95
    THF 3155.48
    2-butanone 2020.66
    n-pentanol 1760.37
    sec-butanol 2570.63
    n-hexane 515.72
    ethylene glycol 274.3
    NMP 1397.62
    cyclohexane 707.51
    DMSO 1757.39
    n-butyl acetate 2490.05
    n-octanol 960.84
    chloroform 5011.97
    n-propyl acetate 1351.5
    acetic acid 2060.36
    dichloromethane 3596.13
    cyclohexanone 2995.93
    propylene glycol 608.74
    isopropyl acetate 1338.95
    DMAc 1568.43
    2-ethoxyethanol 1375.54
    isopentanol 2240.42
    n-heptane 246.37
    ethyl formate 1327.65
    1,2-dichloroethane 2285.15
    n-hexanol 2166.67
    2-methoxyethanol 2028.85
    isobutyl acetate 932.61
    tetrachloromethane 689.61
    n-pentyl acetate 1159.05
    transcutol 4072.62
    n-heptanol 879.72
    ethylbenzene 637.14
    MIBK 1035.24
    2-propoxyethanol 2008.12
    tert-butanol 3350.13
    MTBE 2423.46
    2-butoxyethanol 1245.49
    propionic acid 1384.08
    o-xylene 572.01
    formic acid 448.62
    diethyl ether 1877.35
    m-xylene 590.89
    p-xylene 914.68
    chlorobenzene 1445.41
    dimethyl carbonate 280.89
    n-octane 118.6
    formamide 535.19
    cyclopentanone 2265.84
    2-pentanone 1673.24
    anisole 1051.88
    cyclopentyl methyl ether 1304.31
    gamma-butyrolactone 2100.37
    1-methoxy-2-propanol 1642.29
    pyridine 2756.3
    3-pentanone 907.88
    furfural 2128.95
    n-dodecane 93.19
    diethylene glycol 1020.49
    diisopropyl ether 585.4
    tert-amyl alcohol 2765.57
    acetylacetone 1429.64
    n-hexadecane 106.91
    acetophenone 970.97
    methyl propionate 945.0
    isopentyl acetate 2191.22
    trichloroethylene 4277.96
    n-nonanol 777.59
    cyclohexanol 2044.47
    benzyl alcohol 968.1
    2-ethylhexanol 1313.78
    isooctanol 752.2
    dipropyl ether 1091.81
    1,2-dichlorobenzene 1204.38
    ethyl lactate 466.64
    propylene carbonate 1424.86
    n-methylformamide 1034.21
    2-pentanol 1777.78
    n-pentane 336.45
    1-propoxy-2-propanol 1684.29
    1-methoxy-2-propyl acetate 1254.8
    2-(2-methoxypropoxy) propanol 991.9
    mesitylene 389.73
    ε-caprolactone 2468.43
    p-cymene 439.23
    epichlorohydrin 2659.6
    1,1,1-trichloroethane 2504.35
    2-aminoethanol 779.58
    morpholine-4-carbaldehyde 1727.2
    sulfolane 1862.66
    2,2,4-trimethylpentane 177.54
    2-methyltetrahydrofuran 2589.74
    n-hexyl acetate 1546.4
    isooctane 148.77
    2-(2-butoxyethoxy)ethanol 1388.28
    sec-butyl acetate 975.86
    tert-butyl acetate 1175.24
    decalin 288.0
    glycerin 591.75
    diglyme 2360.71
    acrylic acid 962.63
    isopropyl myristate 546.07
    n-butyric acid 2739.47
    acetyl acetate 994.34
    di(2-ethylhexyl) phthalate 484.78
    ethyl propionate 918.21
    nitromethane 2088.32
    1,2-diethoxyethane 1665.9
    benzonitrile 1676.14
    trioctyl phosphate 351.38
    1-bromopropane 1821.29
    gamma-valerolactone 2831.18
    n-decanol 528.21
    triethyl phosphate 417.69
    4-methyl-2-pentanol 986.43
    propionitrile 1678.51
    vinylene carbonate 1305.9
    1,1,2-trichlorotrifluoroethane 1683.44
    DMS 729.64
    cumene 457.86
    2-octanol 718.5
    2-hexanone 1473.65
    octyl acetate 673.95
    limonene 732.0
    1,2-dimethoxyethane 2612.29
    ethyl orthosilicate 437.23
    tributyl phosphate 461.75
    diacetone alcohol 1214.6
    N,N-dimethylaniline 691.63
    acrylonitrile 1670.22
    aniline 1055.0
    1,3-propanediol 1375.14
    bromobenzene 1540.12
    dibromomethane 2692.63
    1,1,2,2-tetrachloroethane 3648.87
    2-methyl-cyclohexyl acetate 890.86
    tetrabutyl urea 537.69
    diisobutyl methanol 681.16
    2-phenylethanol 1117.69
    styrene 857.35
    dioctyl adipate 720.22
    dimethyl sulfate 391.95
    ethyl butyrate 1219.72
    methyl lactate 465.31
    butyl lactate 814.92
    diethyl carbonate 742.36
    propanediol butyl ether 1137.76
    triethyl orthoformate 767.02
    p-tert-butyltoluene 425.0
    methyl 4-tert-butylbenzoate 798.85
    morpholine 3518.61
    tert-butylamine 2234.55
    n-dodecanol 388.91
    dimethoxymethane 1000.76
    ethylene carbonate 1172.93
    cyrene 643.41
    2-ethoxyethyl acetate 1136.01
    2-ethylhexyl acetate 1575.42
    1,2,4-trichlorobenzene 1281.97
    4-methylpyridine 2732.0
    dibutyl ether 1163.8
    2,6-dimethyl-4-heptanol 681.16
    DEF 1556.55
    dimethyl isosorbide 1244.88
    tetrachloroethylene 2257.65
    eugenol 858.76
    triacetin 935.97
    span 80 1055.78
    1,4-butanediol 613.98
    1,1-dichloroethane 2985.25
    2-methyl-1-pentanol 1664.79
    methyl formate 689.02
    2-methyl-1-butanol 1934.24
    n-decane 166.37
    butyronitrile 2369.09
    3,7-dimethyl-1-octanol 1025.66
    1-chlorooctane 604.73
    1-chlorotetradecane 228.53
    n-nonane 173.44
    undecane 118.43
    tert-butylcyclohexane 277.35
    cyclooctane 175.39
    cyclopentanol 1775.65
    tetrahydropyran 3441.19
    tert-amyl methyl ether 1415.49
    2,5,8-trioxanonane 1437.68
    1-hexene 1579.05
    2-isopropoxyethanol 1105.5
    2,2,2-trifluoroethanol 419.78
    methyl butyrate 1607.85

    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
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 1.0%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.1%