2-Methylbutyl 2-methylbutyrate

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  • Identifiers

    CAS number
    2445-78-5

    Molecular formula
    C10H20O2

    SMILES
    CCC(C)COC(=O)C(C)CC

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 1284.5

  • Odor profile

    Fruity 95.62%
    Apple 71.71%
    Tropical 55.02%
    Green 54.87%
    Sweet 50.35%
    Pineapple 48.6%
    Fatty 46.41%
    Banana 43.32%
    Pear 42.0%
    Waxy 39.67%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.43 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 70.00 to 72.00 °C. @ 11.00 mm Hg

    Flash point est.
    67.67 ˚C

  • Synonyms

    • 2-METHYLBUTYL 2-METHYLBUTYRATE
    • 2445-78-5
    • 2-Methylbutyl 2-methylbutanoate
    • Butanoic acid, 2-methyl-, 2-methylbutyl ester
    • FEMA No. 3359
    • Butyric acid, 2-methyl-, 2-methylbutyl ester
    • UNII-HYC739X7BP
    • dl-2-Methylbutyric acid 2-methylbutyl ester
    • HYC739X7BP
    • 2-methyl butyl 2-methyl butyrate
    • 2-Methylbutanoic acid, 2-methylbutyl ester
    • EINECS 219-497-2
    • 2-methylbutanoic acid 2-methyl butyl ester
    • FEMA 3359
    • DTXSID40862947
    • 2-Methyl buthyl 2-methyl butanoate
    • 2-Methylbutanoic acid 2-methylbutyl ester
    • 2-METHYLBUTYL 2-METHYLBUTYRATE [FHFI]
    • (+/-)-2-METHYLBUTYL 2-METHYLBUTYRATE
    • 2-METHYL BUTANOIC ACID-2-METHYL BUTYL ESTER
    • MFCD00059395
    • starbld0016613
    • SCHEMBL1172359
    • DTXCID70811645
    • CHEBI:179543
    • 2-Methylbutyl DL-2-Methylbutyrate
    • LMFA07010723
    • AKOS015903350
    • D-2-METHYLBUTYL 2-METHYLBUTYRATE
    • AS-60348
    • 2-methyl-butyric acid 2-methyl-butyl ester
    • DB-046452
    • CS-0328246
    • M0578
    • NS00047710
    • 2-Methylbutyl 2-methylbutyrate, >=95%, FG
    • 2-Methylbutyl 2-methylbutyrate, natural, 98%
    • D91360
    • 2-Methylbutyl 2-methylbutyrate, natural, >=98%, FG
    • Q27280159
    • 219-497-2

  • Applications

    2-Methylbutyl 2-methylbutyrate (CAS 2445-78-5) is a sweet, fruity ester widely used as a flavour additive, imparting apple, pear, apricot and banana facets to confectionery, baked goods, non-alcoholic beverages and cultured dairy products; its moderate volatility and low odour threshold enrich top notes, extend after-taste and blend harmoniously with short-chain esters to re-create cider or fruit-juice profiles; in perfumery and personal-care products it provides fresh, sugary opening notes in youthful fine fragrances, air fresheners, household detergents and scented waxes; the molecule is also employed as a mild solvent and an intermediate in organic synthesis, facilitating the preparation of more complex esters, and its low toxicity makes it attractive for laboratory studies on food-contact packaging materials and encapsulated aroma-delivery systems.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6099.76
    methanol 5614.43
    isopropanol 5482.23
    water 3.19
    ethyl acetate 4660.39
    n-propanol 4646.83
    acetone 4974.66
    n-butanol 4660.84
    acetonitrile 4887.98
    DMF 2967.31
    toluene 1866.73
    isobutanol 4304.32
    1,4-dioxane 6109.97
    methyl acetate 3498.77
    THF 5091.91
    2-butanone 4485.79
    n-pentanol 3584.86
    sec-butanol 5459.34
    n-hexane 1321.05
    ethylene glycol 357.53
    NMP 2606.25
    cyclohexane 1846.82
    DMSO 2189.4
    n-butyl acetate 5196.27
    n-octanol 2069.7
    chloroform 11149.14
    n-propyl acetate 3476.51
    acetic acid 4630.6
    dichloromethane 7756.31
    cyclohexanone 6156.59
    propylene glycol 782.63
    isopropyl acetate 2945.75
    DMAc 2644.35
    2-ethoxyethanol 2698.96
    isopentanol 4732.49
    n-heptane 565.6
    ethyl formate 3200.92
    1,2-dichloroethane 4735.33
    n-hexanol 4139.51
    2-methoxyethanol 3411.62
    isobutyl acetate 2122.04
    tetrachloromethane 2192.79
    n-pentyl acetate 2647.15
    transcutol 7254.35
    n-heptanol 1959.68
    ethylbenzene 1551.4
    MIBK 2083.47
    2-propoxyethanol 3271.88
    tert-butanol 6440.15
    MTBE 6084.34
    2-butoxyethanol 2444.09
    propionic acid 2846.66
    o-xylene 1283.35
    formic acid 985.54
    diethyl ether 4753.81
    m-xylene 1170.11
    p-xylene 2370.42
    chlorobenzene 3225.56
    dimethyl carbonate 569.47
    n-octane 302.65
    formamide 1294.03
    cyclopentanone 4189.62
    2-pentanone 3515.77
    anisole 2279.04
    cyclopentyl methyl ether 2708.65
    gamma-butyrolactone 4193.99
    1-methoxy-2-propanol 2416.46
    pyridine 5941.53
    3-pentanone 2112.34
    furfural 3986.41
    n-dodecane 203.8
    diethylene glycol 1389.67
    diisopropyl ether 1528.8
    tert-amyl alcohol 6287.34
    acetylacetone 2702.85
    n-hexadecane 236.11
    acetophenone 2052.68
    methyl propionate 2047.16
    isopentyl acetate 4715.99
    trichloroethylene 9359.61
    n-nonanol 1658.22
    cyclohexanol 4246.68
    benzyl alcohol 1883.26
    2-ethylhexanol 2688.05
    isooctanol 1760.77
    dipropyl ether 2082.98
    1,2-dichlorobenzene 2628.83
    ethyl lactate 845.54
    propylene carbonate 2831.27
    n-methylformamide 2030.61
    2-pentanol 3700.59
    n-pentane 824.07
    1-propoxy-2-propanol 2766.69
    1-methoxy-2-propyl acetate 2139.51
    2-(2-methoxypropoxy) propanol 1573.36
    mesitylene 817.8
    ε-caprolactone 5186.77
    p-cymene 953.34
    epichlorohydrin 5135.57
    1,1,1-trichloroethane 6418.29
    2-aminoethanol 1213.93
    morpholine-4-carbaldehyde 3031.17
    sulfolane 3099.02
    2,2,4-trimethylpentane 510.07
    2-methyltetrahydrofuran 5345.75
    n-hexyl acetate 3431.24
    isooctane 375.05
    2-(2-butoxyethoxy)ethanol 2342.32
    sec-butyl acetate 2408.87
    tert-butyl acetate 2458.12
    decalin 723.41
    glycerin 746.75
    diglyme 4268.58
    acrylic acid 1994.26
    isopropyl myristate 1052.95
    n-butyric acid 5586.4
    acetyl acetate 2270.1
    di(2-ethylhexyl) phthalate 842.03
    ethyl propionate 2228.12
    nitromethane 4927.34
    1,2-diethoxyethane 3454.21
    benzonitrile 3595.64
    trioctyl phosphate 638.37
    1-bromopropane 3768.02
    gamma-valerolactone 5448.79
    n-decanol 1104.0
    triethyl phosphate 793.88
    4-methyl-2-pentanol 1945.37
    propionitrile 4166.4
    vinylene carbonate 2691.85
    1,1,2-trichlorotrifluoroethane 3031.92
    DMS 1352.57
    cumene 1063.56
    2-octanol 1668.23
    2-hexanone 3484.64
    octyl acetate 1323.43
    limonene 1523.09
    1,2-dimethoxyethane 5214.07
    ethyl orthosilicate 869.91
    tributyl phosphate 847.31
    diacetone alcohol 2164.91
    N,N-dimethylaniline 1380.69
    acrylonitrile 3777.52
    aniline 2294.74
    1,3-propanediol 2388.22
    bromobenzene 3564.25
    dibromomethane 5835.69
    1,1,2,2-tetrachloroethane 7786.26
    2-methyl-cyclohexyl acetate 1784.24
    tetrabutyl urea 938.49
    diisobutyl methanol 1282.14
    2-phenylethanol 2065.86
    styrene 1936.38
    dioctyl adipate 1251.31
    dimethyl sulfate 692.42
    ethyl butyrate 2661.94
    methyl lactate 698.41
    butyl lactate 1550.2
    diethyl carbonate 1580.43
    propanediol butyl ether 1926.92
    triethyl orthoformate 1630.39
    p-tert-butyltoluene 891.81
    methyl 4-tert-butylbenzoate 1474.04
    morpholine 6795.98
    tert-butylamine 4905.47
    n-dodecanol 782.81
    dimethoxymethane 1651.44
    ethylene carbonate 2516.42
    cyrene 1077.2
    2-ethoxyethyl acetate 2360.36
    2-ethylhexyl acetate 3341.93
    1,2,4-trichlorobenzene 2720.21
    4-methylpyridine 5761.43
    dibutyl ether 2545.04
    2,6-dimethyl-4-heptanol 1282.14
    DEF 3235.76
    dimethyl isosorbide 2042.11
    tetrachloroethylene 5321.13
    eugenol 1482.43
    triacetin 1724.74
    span 80 1719.43
    1,4-butanediol 1074.45
    1,1-dichloroethane 6717.42
    2-methyl-1-pentanol 3725.65
    methyl formate 1468.56
    2-methyl-1-butanol 4335.22
    n-decane 407.91
    butyronitrile 5547.81
    3,7-dimethyl-1-octanol 2099.21
    1-chlorooctane 1405.21
    1-chlorotetradecane 466.68
    n-nonane 424.09
    undecane 273.51
    tert-butylcyclohexane 714.1
    cyclooctane 444.35
    cyclopentanol 3374.16
    tetrahydropyran 7204.66
    tert-amyl methyl ether 3642.68
    2,5,8-trioxanonane 2212.05
    1-hexene 3547.1
    2-isopropoxyethanol 2136.32
    2,2,2-trifluoroethanol 1006.45
    methyl butyrate 3876.08

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.4%
Achillea wilhelmsii (Turkey) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.15%
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.22%
Roman chamomile (Italy) 1 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 12.0%
Myrtle leaf (Morocco) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Roman chamomile (Italy) 3 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.7%
Roman chamomile (Italy) 2 (headspace) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.05%
Myrtle leaf (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.42%
Myrtle flower (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.43%
Myrtle unripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.54%
Myrtle ripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.25%
Peppermint (Mongolia) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.06%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.5%
Balsamite/Costmary (Lithuania) 1a Chrysanthemum balsamita L., fam. Asteraceae (Compositae) 0.1%
Balsamite/Costmary (Lithuania) 1b Chrysanthemum balsamita L., fam. Asteraceae (Compositae) 0.4%
Angelica (sativa) fruit 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.04%
Armoise (Israel) 8008-93-3 Artemisia herba-alba Asso, fam. Asteraceae (Compositae) 0.1%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.3%