Butyl isobutyrate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    97-87-0

    Molecular formula
    C8H16O2

    SMILES
    CCCCOC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1144.0

  • Odor profile

    Fruity 98.5%
    Sweet 79.85%
    Apple 75.85%
    Pineapple 73.87%
    Tropical 70.06%
    Green 67.41%
    Banana 66.88%
    Ethereal 58.15%
    Ripe 53.37%
    Apricot 51.16%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • < 25 °C

    Boiling point

    • 156.00 to 158.00 °C. @ 760.00 mm Hg

    Flash point est.
    44.28 ˚C

    Solubility expt.

    • miscible in alcohol, ether, most fixed oils; insoluble in glycerin, propylene glycol, water
    • 1 ml in 7 ml 60% alcohol (in ethanol)

  • Synonyms

    • Butyl isobutyrate
    • 97-87-0
    • Butyl 2-methylpropanoate
    • Butyl isobutanoate
    • Propanoic acid, 2-methyl-, butyl ester
    • Isobutyric acid, butyl ester
    • n-Butyl isobutyrate
    • FEMA No. 2188
    • Butyl isobutyrate (natural)
    • UNII-PW9UJ5C0F3
    • EINECS 202-614-6
    • PW9UJ5C0F3
    • Isobutyric acid n-butyl ester
    • n-Butyl iso-butyrate
    • AI3-24261
    • Butyl ester of 2-methylpropanoic acid
    • BUTYL ISOBUTYRATE [FCC]
    • BUTYL ISOBUTYRATE [FHFI]
    • DTXSID9073888
    • Butyl isobutyrate; n-Butyl isobutyrate
    • BUTYLISOBUTYRATE
    • Isobutyric Acid Butyl Ester
    • Isobutyric acid, butyl ester (6CI,7CI,8CI)
    • MFCD00048773
    • Butyl 2methylpropanoate
    • Butyl 2-methylpropanoate #
    • SCHEMBL407053
    • Isobutyric acid n- butyl ester
    • DTXCID0049026
    • FEMA 2188
    • CHEBI:179935
    • 2-methylpropanoic acid butyl ester
    • Propanoic acid, 2methyl, butyl ester
    • AKOS015839712
    • Butyl isobutyrate, natural, 97%, FG
    • Butyl isobutyrate, >=97%, FCC, FG
    • AS-77385
    • I0315
    • NS00012045
    • F72102
    • Q27286785
    • 202-614-6

  • Applications

    Butyl isobutyrate (CAS 97-87-0) is a sweet, fruity ester whose aroma resembles pineapple and banana, and it is widely used as a flavor ingredient for candy, beverages, yogurt and baked goods, as a fragrance component in perfumes, deodorants, air-freshener sprays and scented candles, as a medium-evaporation solvent for nitrocellulose lacquers, UV-curable coatings, printing inks and industrial cleaners because of its good solvency for resins, oils and other esters; it also acts as a plasticizer modifier for vinyl plastics, a diluent for agrochemical formulations, an extraction solvent for essential oils, and an intermediate in pharmaceutical or ink-jet ink manufacture.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6457.86
    methanol 7281.85
    isopropanol 6085.31
    water 7.05
    ethyl acetate 3551.36
    n-propanol 4988.43
    acetone 5634.03
    n-butanol 4739.36
    acetonitrile 5268.47
    DMF 4054.32
    toluene 1713.56
    isobutanol 4367.97
    1,4-dioxane 5178.69
    methyl acetate 3141.22
    THF 5110.49
    2-butanone 3968.25
    n-pentanol 3675.67
    sec-butanol 5554.68
    n-hexane 1718.67
    ethylene glycol 665.58
    NMP 3499.99
    cyclohexane 1897.67
    DMSO 3029.68
    n-butyl acetate 4644.34
    n-octanol 2306.17
    chloroform 12296.59
    n-propyl acetate 3133.86
    acetic acid 6415.68
    dichloromethane 9005.66
    cyclohexanone 5745.49
    propylene glycol 1110.89
    isopropyl acetate 2387.2
    DMAc 3224.71
    2-ethoxyethanol 3155.87
    isopentanol 4433.08
    n-heptane 758.82
    ethyl formate 2991.76
    1,2-dichloroethane 4674.84
    n-hexanol 4060.45
    2-methoxyethanol 4171.7
    isobutyl acetate 1941.08
    tetrachloromethane 2609.46
    n-pentyl acetate 2709.66
    transcutol 6579.94
    n-heptanol 2049.74
    ethylbenzene 1498.16
    MIBK 2024.18
    2-propoxyethanol 3658.53
    tert-butanol 6329.28
    MTBE 5160.63
    2-butoxyethanol 2581.7
    propionic acid 3600.49
    o-xylene 1266.07
    formic acid 1593.28
    diethyl ether 3932.14
    m-xylene 1186.29
    p-xylene 2277.93
    chlorobenzene 3079.86
    dimethyl carbonate 709.6
    n-octane 383.21
    formamide 1772.79
    cyclopentanone 4695.43
    2-pentanone 3345.5
    anisole 2235.55
    cyclopentyl methyl ether 2930.03
    gamma-butyrolactone 4900.44
    1-methoxy-2-propanol 2755.37
    pyridine 5035.93
    3-pentanone 2145.64
    furfural 4307.95
    n-dodecane 245.37
    diethylene glycol 1774.74
    diisopropyl ether 1303.77
    tert-amyl alcohol 5957.23
    acetylacetone 2598.15
    n-hexadecane 280.91
    acetophenone 2092.89
    methyl propionate 1995.78
    isopentyl acetate 3982.85
    trichloroethylene 9423.52
    n-nonanol 1816.43
    cyclohexanol 4381.58
    benzyl alcohol 2010.98
    2-ethylhexanol 2568.94
    isooctanol 1684.6
    dipropyl ether 2122.81
    1,2-dichlorobenzene 2511.83
    ethyl lactate 946.7
    propylene carbonate 3098.24
    n-methylformamide 2704.4
    2-pentanol 3738.7
    n-pentane 1070.77
    1-propoxy-2-propanol 2942.81
    1-methoxy-2-propyl acetate 1995.9
    2-(2-methoxypropoxy) propanol 1561.23
    mesitylene 830.04
    ε-caprolactone 4764.32
    p-cymene 975.18
    epichlorohydrin 5076.07
    1,1,1-trichloroethane 6173.6
    2-aminoethanol 1798.09
    morpholine-4-carbaldehyde 3381.13
    sulfolane 4029.2
    2,2,4-trimethylpentane 585.99
    2-methyltetrahydrofuran 5340.65
    n-hexyl acetate 3639.21
    isooctane 410.93
    2-(2-butoxyethoxy)ethanol 2237.49
    sec-butyl acetate 2043.87
    tert-butyl acetate 2316.99
    decalin 744.42
    glycerin 1105.81
    diglyme 4118.75
    acrylic acid 2767.75
    isopropyl myristate 1041.74
    n-butyric acid 5844.91
    acetyl acetate 2036.55
    di(2-ethylhexyl) phthalate 885.06
    ethyl propionate 2084.46
    nitromethane 6128.81
    1,2-diethoxyethane 3087.32
    benzonitrile 3666.72
    trioctyl phosphate 686.28
    1-bromopropane 3791.38
    gamma-valerolactone 5442.66
    n-decanol 1188.47
    triethyl phosphate 840.17
    4-methyl-2-pentanol 1800.78
    propionitrile 4138.71
    vinylene carbonate 2972.11
    1,1,2-trichlorotrifluoroethane 3716.96
    DMS 1381.29
    cumene 1062.37
    2-octanol 1760.82
    2-hexanone 3330.13
    octyl acetate 1389.25
    limonene 1516.45
    1,2-dimethoxyethane 5210.82
    ethyl orthosilicate 911.63
    tributyl phosphate 925.19
    diacetone alcohol 2174.07
    N,N-dimethylaniline 1474.68
    acrylonitrile 4239.21
    aniline 2266.47
    1,3-propanediol 2845.83
    bromobenzene 3430.37
    dibromomethane 6677.59
    1,1,2,2-tetrachloroethane 7987.28
    2-methyl-cyclohexyl acetate 1658.91
    tetrabutyl urea 1040.71
    diisobutyl methanol 1265.94
    2-phenylethanol 1945.59
    styrene 1882.22
    dioctyl adipate 1322.73
    dimethyl sulfate 946.6
    ethyl butyrate 2386.22
    methyl lactate 889.96
    butyl lactate 1654.5
    diethyl carbonate 1501.3
    propanediol butyl ether 2156.98
    triethyl orthoformate 1490.61
    p-tert-butyltoluene 883.2
    methyl 4-tert-butylbenzoate 1490.6
    morpholine 5956.29
    tert-butylamine 4920.31
    n-dodecanol 821.91
    dimethoxymethane 1932.65
    ethylene carbonate 2664.8
    cyrene 1145.89
    2-ethoxyethyl acetate 2192.13
    2-ethylhexyl acetate 2937.07
    1,2,4-trichlorobenzene 2666.12
    4-methylpyridine 5395.63
    dibutyl ether 2699.05
    2,6-dimethyl-4-heptanol 1265.94
    DEF 3500.92
    dimethyl isosorbide 2068.92
    tetrachloroethylene 5753.8
    eugenol 1494.43
    triacetin 1821.54
    span 80 1690.2
    1,4-butanediol 1421.18
    1,1-dichloroethane 6541.78
    2-methyl-1-pentanol 3718.45
    methyl formate 1929.85
    2-methyl-1-butanol 4279.28
    n-decane 484.63
    butyronitrile 5587.03
    3,7-dimethyl-1-octanol 1993.65
    1-chlorooctane 1601.52
    1-chlorotetradecane 507.56
    n-nonane 539.94
    undecane 327.37
    tert-butylcyclohexane 733.78
    cyclooctane 477.82
    cyclopentanol 3892.81
    tetrahydropyran 6112.68
    tert-amyl methyl ether 3346.04
    2,5,8-trioxanonane 2155.66
    1-hexene 3924.2
    2-isopropoxyethanol 2356.81
    2,2,2-trifluoroethanol 1410.02
    methyl butyrate 3598.5

    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
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.02%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.01%
Lavandin (France) (Abrialis) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.01%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Michelia figo flower headspace (China) Michelia figo (Lour.) Spreng, fam. Magnoliaceae 1.16%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 4.75%
Lavender (Lithuania) 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.18%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%