Butanoic acid, 2-methylbutyl ester

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  • Identifiers

    CAS number
    51115-64-1

    Molecular formula
    C9H18O2

    SMILES
    CCCC(=O)OCC(C)CC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1289.0

  • Odor profile

    Fruity 97.84%
    Apple 76.69%
    Pineapple 67.78%
    Sweet 62.65%
    Banana 61.01%
    Tropical 58.3%
    Green 56.01%
    Ethereal 49.79%
    Ripe 48.57%
    Pear 47.28%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    175°C

    Flash point est.
    58.96 ˚C

  • Synonyms

    • 2-Methylbutyl butyrate
    • 51115-64-1
    • 2-methylbutyl butanoate
    • Butanoic acid, 2-methylbutyl ester
    • EINECS 256-973-9
    • WE(4:0(2Me)/4:0)
    • AI3-33702
    • DTXSID80866181
    • 2-Methylbutylbutyrate
    • 2-Methylbutyl butyrate #
    • SCHEMBL985280
    • DTXCID10814498
    • CHEBI:156490
    • LMFA07010570
    • AKOS028108641
    • NS00012859
    • G77630
    • 256-973-9

  • Applications

    Butanoic acid, 2-methylbutyl ester (2-methylbutyl butyrate; sec-amyl butyrate, CAS 51115-64-1) is a sweet, fruity ester primarily used as a flavoring to build pineapple, banana, apple, pear, peach, tropical and dairy notes in beverages, confectionery, syrups, ice cream, yogurt, baked goods and chewing gum; as a fragrance ingredient/modifier in perfumery for juicy/tropical accords in fine fragrance, soaps, shampoos, body washes, deodorants and household products (scented candles, air fresheners, cleaners); as a reference standard in GC/GC-MS, aroma research and formulation development; occasionally as an intermediate toward related fragrant esters; store tightly closed in a cool place and protect from heat/light due to volatility and flammability; follow applicable safety and use guidelines (e.g., GRAS/FEMA/IFRA) in your jurisdiction.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5474.53
    methanol 4946.83
    isopropanol 5303.65
    water 1.81
    ethyl acetate 2972.37
    n-propanol 4113.66
    acetone 4553.45
    n-butanol 3681.8
    acetonitrile 3555.53
    DMF 3279.88
    toluene 1147.81
    isobutanol 3554.83
    1,4-dioxane 4105.89
    methyl acetate 2405.87
    THF 4630.57
    2-butanone 3230.06
    n-pentanol 2677.51
    sec-butanol 4519.66
    n-hexane 979.99
    ethylene glycol 425.07
    NMP 2379.04
    cyclohexane 1278.24
    DMSO 2580.31
    n-butyl acetate 3267.88
    n-octanol 1513.77
    chloroform 8531.12
    n-propyl acetate 2078.56
    acetic acid 4157.33
    dichloromethane 5776.89
    cyclohexanone 4770.83
    propylene glycol 939.09
    isopropyl acetate 1886.32
    DMAc 2178.27
    2-ethoxyethanol 1890.31
    isopentanol 3476.27
    n-heptane 420.72
    ethyl formate 2113.53
    1,2-dichloroethane 3448.81
    n-hexanol 3066.04
    2-methoxyethanol 2901.02
    isobutyl acetate 1294.05
    tetrachloromethane 1340.58
    n-pentyl acetate 1693.88
    transcutol 5057.08
    n-heptanol 1277.25
    ethylbenzene 888.45
    MIBK 1503.78
    2-propoxyethanol 2601.8
    tert-butanol 5279.77
    MTBE 3810.75
    2-butoxyethanol 1639.44
    propionic acid 2524.4
    o-xylene 789.76
    formic acid 785.39
    diethyl ether 2948.41
    m-xylene 760.75
    p-xylene 1318.72
    chlorobenzene 2170.46
    dimethyl carbonate 450.47
    n-octane 191.72
    formamide 881.58
    cyclopentanone 3790.81
    2-pentanone 2632.91
    anisole 1437.78
    cyclopentyl methyl ether 2079.8
    gamma-butyrolactone 3562.19
    1-methoxy-2-propanol 2201.17
    pyridine 4175.32
    3-pentanone 1452.32
    furfural 3137.88
    n-dodecane 143.9
    diethylene glycol 1299.8
    diisopropyl ether 905.89
    tert-amyl alcohol 4476.77
    acetylacetone 2074.25
    n-hexadecane 165.16
    acetophenone 1342.89
    methyl propionate 1491.35
    isopentyl acetate 2848.4
    trichloroethylene 6684.86
    n-nonanol 1190.87
    cyclohexanol 3456.78
    benzyl alcohol 1325.99
    2-ethylhexanol 1759.2
    isooctanol 1102.75
    dipropyl ether 1490.51
    1,2-dichlorobenzene 1720.34
    ethyl lactate 649.97
    propylene carbonate 2221.46
    n-methylformamide 1755.21
    2-pentanol 2904.59
    n-pentane 614.47
    1-propoxy-2-propanol 2157.19
    1-methoxy-2-propyl acetate 1535.18
    2-(2-methoxypropoxy) propanol 1192.33
    mesitylene 543.2
    ε-caprolactone 3739.12
    p-cymene 591.12
    epichlorohydrin 3934.03
    1,1,1-trichloroethane 4317.38
    2-aminoethanol 1218.98
    morpholine-4-carbaldehyde 2454.78
    sulfolane 3124.93
    2,2,4-trimethylpentane 314.06
    2-methyltetrahydrofuran 4338.6
    n-hexyl acetate 2378.58
    isooctane 243.21
    2-(2-butoxyethoxy)ethanol 1703.59
    sec-butyl acetate 1363.17
    tert-butyl acetate 1639.84
    decalin 445.58
    glycerin 863.45
    diglyme 2927.72
    acrylic acid 1840.32
    isopropyl myristate 752.97
    n-butyric acid 4608.65
    acetyl acetate 1499.76
    di(2-ethylhexyl) phthalate 632.75
    ethyl propionate 1357.14
    nitromethane 3999.51
    1,2-diethoxyethane 2111.1
    benzonitrile 2492.93
    trioctyl phosphate 481.98
    1-bromopropane 2754.51
    gamma-valerolactone 4163.63
    n-decanol 797.08
    triethyl phosphate 546.41
    4-methyl-2-pentanol 1417.7
    propionitrile 3009.84
    vinylene carbonate 2056.73
    1,1,2-trichlorotrifluoroethane 2621.17
    DMS 988.25
    cumene 613.8
    2-octanol 1080.39
    2-hexanone 2250.38
    octyl acetate 969.57
    limonene 996.72
    1,2-dimethoxyethane 3567.56
    ethyl orthosilicate 568.24
    tributyl phosphate 632.72
    diacetone alcohol 1662.18
    N,N-dimethylaniline 917.52
    acrylonitrile 2854.72
    aniline 1613.55
    1,3-propanediol 2095.19
    bromobenzene 2381.96
    dibromomethane 4423.3
    1,1,2,2-tetrachloroethane 5722.2
    2-methyl-cyclohexyl acetate 1149.03
    tetrabutyl urea 720.55
    diisobutyl methanol 905.11
    2-phenylethanol 1458.7
    styrene 1190.37
    dioctyl adipate 954.91
    dimethyl sulfate 630.92
    ethyl butyrate 1635.57
    methyl lactate 675.95
    butyl lactate 1121.01
    diethyl carbonate 977.39
    propanediol butyl ether 1597.26
    triethyl orthoformate 974.92
    p-tert-butyltoluene 567.3
    methyl 4-tert-butylbenzoate 1053.95
    morpholine 5102.4
    tert-butylamine 3580.92
    n-dodecanol 571.58
    dimethoxymethane 1383.83
    ethylene carbonate 1881.08
    cyrene 842.69
    2-ethoxyethyl acetate 1479.82
    2-ethylhexyl acetate 1950.15
    1,2,4-trichlorobenzene 1906.38
    4-methylpyridine 3969.45
    dibutyl ether 1749.64
    2,6-dimethyl-4-heptanol 905.11
    DEF 2464.01
    dimethyl isosorbide 1579.57
    tetrachloroethylene 3739.33
    eugenol 1085.38
    triacetin 1311.18
    span 80 1373.49
    1,4-butanediol 898.97
    1,1-dichloroethane 5025.94
    2-methyl-1-pentanol 2489.8
    methyl formate 1232.03
    2-methyl-1-butanol 3122.9
    n-decane 276.7
    butyronitrile 3989.65
    3,7-dimethyl-1-octanol 1439.21
    1-chlorooctane 979.12
    1-chlorotetradecane 337.79
    n-nonane 290.28
    undecane 191.28
    tert-butylcyclohexane 437.98
    cyclooctane 293.94
    cyclopentanol 3160.28
    tetrahydropyran 5237.68
    tert-amyl methyl ether 2220.35
    2,5,8-trioxanonane 1681.82
    1-hexene 2630.31
    2-isopropoxyethanol 1503.84
    2,2,2-trifluoroethanol 816.84
    methyl butyrate 2450.45

    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
Roman chamomile (Italy) 1 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 5.0%
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 1.0%
Orange, sweet (Vietnam) 2 8028-48-6 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.02%