Methyl isobutyrate

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  • Identifiers

    CAS number
    547-63-7

    Molecular formula
    C5H10O2

    SMILES
    CC(C)C(=O)OC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 685.0
    • Carbowax: 920.5

  • Odor profile

    Fruity 97.84%
    Sweet 81.29%
    Ethereal 75.0%
    Apple 64.72%
    Pineapple 61.42%
    Rummy 60.66%
    Tropical 55.18%
    Banana 54.1%
    Fresh 43.81%
    Green 43.09%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.23 (neutral)

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -84.7 °C

    Boiling point

    • 91.00 to 93.00 °C. @ 760.00 mm Hg

    Flash point est.
    6.33 ˚C

    Solubility expt.

    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • METHYL ISOBUTYRATE
    • 547-63-7
    • Methyl 2-methylpropanoate
    • Methyl 2-methylpropionate
    • Propanoic acid, 2-methyl-, methyl ester
    • Methyl isobutanoate
    • Isobutyric acid, methyl ester
    • 106989-11-1
    • Methyl isobutyrate (natural)
    • FEMA No. 2694
    • Methylester kyseliny isomaselne
    • NSC 126780
    • ISOBUTYRIC ACID METHYL ESTER
    • 26161-42-2
    • EINECS 208-929-5
    • UNII-EM286QL922
    • Methylester kyseliny isomaselne [Czech]
    • BRN 1740720
    • Methyl methylpropanoate
    • EM286QL922
    • 2-methylpropanoic acid methyl ester
    • NSC-126780
    • (CH3)2CHC(O)OCH3
    • METHYL ISOBUTYRATE [MI]
    • DTXSID5060275
    • METHYL ISOBUTYRATE [FCC]
    • CHEBI:73689
    • METHYL ISOBUTYRATE [FHFI]
    • methylisobutyrate
    • MFCD00166383
    • MFCD00008914
    • MFCD00131929
    • methyl 2-methylproponate
    • Methyl isobutyrate, 99%
    • Isobutyric acid-methyl ester
    • SCHEMBL66536
    • Methyl isobutyrate, 99%, FG
    • WLN: 1Y1&VO1
    • DTXCID9041782
    • FEMA 2694
    • Methyl isobutyrate, natural, 98%
    • CS-D1465
    • NSC126780
    • 2-Methyl-propanoic acid, methyl ester
    • AKOS005259719
    • AT32202
    • BP-30192
    • BS-22318
    • I0106
    • M0088
    • NS00004519
    • NS00021206
    • EN300-49191
    • A830359
    • Q146123
    • Q27143856
    • 208-929-5

  • Applications

    Methyl isobutyrate (CAS 547-63-7) is a fruity-sweet ester widely used in flavor and fragrance compositions to impart apple, pear and apricot notes; in cosmetics and detergents for a light scent; as a fast-evaporating solvent for paints, printing inks and UV coatings; as an intermediate for synthesizing isobutyric acid, isobutyl acetate and various bio-active substances in pharmaceuticals and agrochemicals; as a flavor enhancer in e-cigarette liquids; as an internal standard in chromatographic analysis; and as an additive that improves flow and clean-burning properties of biofuels, owing to its moderate volatility, good solvency and favorable biocompatibility.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2440.47
    methanol 3692.99
    isopropanol 1682.72
    water 65.67
    ethyl acetate 1219.99
    n-propanol 1599.96
    acetone 1627.8
    n-butanol 1619.68
    acetonitrile 1992.78
    DMF 1434.93
    toluene 492.06
    isobutanol 1291.76
    1,4-dioxane 1849.99
    methyl acetate 1156.86
    THF 1782.85
    2-butanone 1252.65
    n-pentanol 1220.97
    sec-butanol 1525.35
    n-hexane 361.86
    ethylene glycol 599.14
    NMP 1221.4
    cyclohexane 389.07
    DMSO 1289.87
    n-butyl acetate 850.09
    n-octanol 530.31
    chloroform 3602.64
    n-propyl acetate 806.31
    acetic acid 2854.28
    dichloromethane 3148.0
    cyclohexanone 1299.28
    propylene glycol 541.7
    isopropyl acetate 716.61
    DMAc 1114.28
    2-ethoxyethanol 1670.16
    isopentanol 1392.99
    n-heptane 188.85
    ethyl formate 1071.81
    1,2-dichloroethane 1603.19
    n-hexanol 892.18
    2-methoxyethanol 2270.18
    isobutyl acetate 440.49
    tetrachloromethane 1205.45
    n-pentyl acetate 642.9
    transcutol 2444.98
    n-heptanol 516.2
    ethylbenzene 370.15
    MIBK 636.87
    2-propoxyethanol 1290.97
    tert-butanol 2042.81
    MTBE 1519.82
    2-butoxyethanol 851.8
    propionic acid 1280.59
    o-xylene 416.77
    formic acid 1696.89
    diethyl ether 1587.52
    m-xylene 375.44
    p-xylene 563.17
    chlorobenzene 763.66
    dimethyl carbonate 306.83
    n-octane 91.95
    formamide 1709.43
    cyclopentanone 1370.93
    2-pentanone 1043.85
    anisole 697.47
    cyclopentyl methyl ether 1011.29
    gamma-butyrolactone 1487.02
    1-methoxy-2-propanol 1286.32
    pyridine 1218.88
    3-pentanone 792.52
    furfural 1532.04
    n-dodecane 59.09
    diethylene glycol 928.09
    diisopropyl ether 462.79
    tert-amyl alcohol 1755.15
    acetylacetone 925.39
    n-hexadecane 63.73
    acetophenone 630.43
    methyl propionate 794.26
    isopentyl acetate 750.81
    trichloroethylene 2998.31
    n-nonanol 426.58
    cyclohexanol 1182.99
    benzyl alcohol 680.07
    2-ethylhexanol 563.47
    isooctanol 430.13
    dipropyl ether 631.09
    1,2-dichlorobenzene 752.85
    ethyl lactate 337.61
    propylene carbonate 871.71
    n-methylformamide 1320.25
    2-pentanol 1121.32
    n-pentane 357.08
    1-propoxy-2-propanol 826.85
    1-methoxy-2-propyl acetate 584.55
    2-(2-methoxypropoxy) propanol 544.34
    mesitylene 277.04
    ε-caprolactone 1176.22
    p-cymene 275.45
    epichlorohydrin 1837.0
    1,1,1-trichloroethane 2037.12
    2-aminoethanol 1070.91
    morpholine-4-carbaldehyde 1382.47
    sulfolane 1355.32
    2,2,4-trimethylpentane 211.86
    2-methyltetrahydrofuran 1731.81
    n-hexyl acetate 849.22
    isooctane 134.71
    2-(2-butoxyethoxy)ethanol 775.68
    sec-butyl acetate 526.13
    tert-butyl acetate 815.38
    decalin 171.67
    glycerin 667.15
    diglyme 1447.6
    acrylic acid 1197.78
    isopropyl myristate 261.59
    n-butyric acid 1678.11
    acetyl acetate 706.48
    di(2-ethylhexyl) phthalate 269.66
    ethyl propionate 623.9
    nitromethane 2619.86
    1,2-diethoxyethane 1031.54
    benzonitrile 906.43
    trioctyl phosphate 205.38
    1-bromopropane 1133.87
    gamma-valerolactone 1664.94
    n-decanol 287.45
    triethyl phosphate 274.21
    4-methyl-2-pentanol 579.77
    propionitrile 1239.56
    vinylene carbonate 873.78
    1,1,2-trichlorotrifluoroethane 1442.91
    DMS 467.55
    cumene 302.89
    2-octanol 412.58
    2-hexanone 826.35
    octyl acetate 346.01
    limonene 389.79
    1,2-dimethoxyethane 1918.78
    ethyl orthosilicate 295.45
    tributyl phosphate 259.09
    diacetone alcohol 878.01
    N,N-dimethylaniline 499.33
    acrylonitrile 1369.59
    aniline 683.92
    1,3-propanediol 1484.63
    bromobenzene 777.91
    dibromomethane 2207.26
    1,1,2,2-tetrachloroethane 2214.57
    2-methyl-cyclohexyl acetate 440.96
    tetrabutyl urea 297.78
    diisobutyl methanol 340.42
    2-phenylethanol 543.99
    styrene 453.49
    dioctyl adipate 348.29
    dimethyl sulfate 422.49
    ethyl butyrate 602.13
    methyl lactate 359.16
    butyl lactate 417.82
    diethyl carbonate 395.78
    propanediol butyl ether 610.94
    triethyl orthoformate 398.24
    p-tert-butyltoluene 266.16
    methyl 4-tert-butylbenzoate 490.12
    morpholine 1892.27
    tert-butylamine 1478.57
    n-dodecanol 209.48
    dimethoxymethane 1023.19
    ethylene carbonate 732.41
    cyrene 497.17
    2-ethoxyethyl acetate 711.33
    2-ethylhexyl acetate 609.42
    1,2,4-trichlorobenzene 853.01
    4-methylpyridine 1250.85
    dibutyl ether 584.66
    2,6-dimethyl-4-heptanol 340.42
    DEF 1139.11
    dimethyl isosorbide 780.63
    tetrachloroethylene 1912.5
    eugenol 498.43
    triacetin 516.28
    span 80 482.21
    1,4-butanediol 745.21
    1,1-dichloroethane 1952.95
    2-methyl-1-pentanol 1144.46
    methyl formate 1003.65
    2-methyl-1-butanol 1385.79
    n-decane 106.17
    butyronitrile 1444.82
    3,7-dimethyl-1-octanol 497.26
    1-chlorooctane 347.28
    1-chlorotetradecane 127.61
    n-nonane 114.55
    undecane 73.78
    tert-butylcyclohexane 198.39
    cyclooctane 137.13
    cyclopentanol 1129.82
    tetrahydropyran 1566.4
    tert-amyl methyl ether 1159.19
    2,5,8-trioxanonane 831.8
    1-hexene 754.93
    2-isopropoxyethanol 1043.03
    2,2,2-trifluoroethanol 981.43
    methyl butyrate 880.75

    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
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 0.2%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.5%