Isobutyl butyrate

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  • Identifiers

    CAS number
    539-90-2

    Molecular formula
    C8H16O2

    SMILES
    CCCC(=O)OCC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 963.0
    • Carbowax: 1154.67

  • Odor profile

    Fruity 98.19%
    Sweet 79.33%
    Pineapple 76.48%
    Apple 76.03%
    Banana 67.05%
    Ethereal 61.1%
    Tropical 58.98%
    Green 51.42%
    Ripe 51.26%
    Pear 49.29%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 156.90 °C. @ 760.00 mm Hg

    Flash point est.
    42.44 ˚C

    Solubility expt.

    • soluble in most fixed oils; slightly soluble in water; insoluble in glycerol
    • 1 ml in 8 ml 60% alcohol (in ethanol)

  • Synonyms

    • Isobutyl butyrate
    • 539-90-2
    • 2-Methylpropyl butanoate
    • Isobutyl butanoate
    • Isobutyl n-butyrate
    • Butanoic acid, 2-methylpropyl ester
    • 2-Methylpropyl butyrate
    • Isobutyl-n-butyrate
    • BUTYRIC ACID, ISOBUTYL ESTER
    • Butanoic acid, isobutyl ester
    • 2-Methyl-1-propyl butyrate
    • n-Butyric acid isobutyl ester
    • Isobutyl butyrate (natural)
    • FEMA No. 2187
    • Butyric Acid Isobutyl Ester
    • EINECS 208-729-8
    • UNII-827NDQ0P0W
    • NSC 406938
    • BRN 1747322
    • 827NDQ0P0W
    • iso-Butyl n-butyrate
    • AI3-11267
    • NSC-406938
    • ISOBUTYL BUTYRATE [FCC]
    • Isobutyl ester of butanoic acid
    • DTXSID8047557
    • CHEBI:87683
    • FEMA 2187
    • ISOBUTYL N-BUTYRATE [MI]
    • Butanoic acid, methyl propyl ester
    • isobutylbutyrate
    • Isobutylbutyrat
    • MFCD00027134
    • Isobutyl butanoic acid
    • Isobutyl N-butyric acid
    • Butyrate, isobutyl ester
    • Butanoate, isobutyl ester
    • 2-Methylpropyl butyric acid
    • 2-Methylpropyl butanoic acid
    • SCHEMBL126524
    • Butanoate, methyl propyl ester
    • Butanoate, 2-methylpropyl ester
    • 2-Methyl-1-propyl butyric acid
    • CHEMBL4648429
    • DTXCID6027557
    • WLN: 3VO1Y1&1
    • butyric acid 2-methyl-propyl ester
    • LMFA07010728
    • NSC406938
    • STL280532
    • Isobutyl butyrate, analytical standard
    • AKOS015965026
    • Isobutyl butyrate, >=98%, FCC, FG
    • LS-13512
    • B0761
    • NS00012674
    • F87459
    • Isobutyl butyrate, natural, >=98%, FCC, FG
    • Q26840842
    • 208-729-8

  • Applications

    Isobutyl butyrate is a colorless liquid ester of butyric acid that carries a pleasant fruity odor and finds extensive use as a flavour ingredient in foods, confectionery, alcoholic and soft drinks, fermented dairy products, ice cream and snacks, reproducing pear, banana, apple or buttery notes; it is also employed in perfumes, soaps, deodorants, tobacco flavorings, nail lacquers, printing inks, coatings and varnishes because of its desirable volatility and selective solvency, acting as a solvent for alkyd, nitrocellulose and acrylic resins, as an auxiliary plasticizer for cellulose acetate and vinyl plastics, as an extraction solvent for natural flavours and active pharmaceutical compounds; in agriculture the compound serves as an insect attractant for monitoring or biological trapping; holding FEMA GRAS status, Isobutyl butyrate meets safety regulations within permitted limits, enhancing aroma, increasing material flexibility and optimizing drying performance in solvent-borne coating formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2582.58
    methanol 2958.35
    isopropanol 2662.56
    water 5.69
    ethyl acetate 932.41
    n-propanol 2063.98
    acetone 1857.22
    n-butanol 2100.14
    acetonitrile 1339.92
    DMF 1931.13
    toluene 613.78
    isobutanol 1876.77
    1,4-dioxane 1842.4
    methyl acetate 933.45
    THF 2327.9
    2-butanone 1326.18
    n-pentanol 1576.86
    sec-butanol 2239.02
    n-hexane 634.8
    ethylene glycol 487.36
    NMP 1495.66
    cyclohexane 712.69
    DMSO 1333.87
    n-butyl acetate 1479.2
    n-octanol 1100.6
    chloroform 4768.74
    n-propyl acetate 789.79
    acetic acid 2638.27
    dichloromethane 2861.01
    cyclohexanone 2169.86
    propylene glycol 845.93
    isopropyl acetate 729.14
    DMAc 1500.0
    2-ethoxyethanol 1205.45
    isopentanol 1954.66
    n-heptane 326.72
    ethyl formate 947.24
    1,2-dichloroethane 1570.59
    n-hexanol 2046.63
    2-methoxyethanol 1864.21
    isobutyl acetate 635.48
    tetrachloromethane 762.1
    n-pentyl acetate 884.4
    transcutol 2445.07
    n-heptanol 977.43
    ethylbenzene 535.21
    MIBK 809.01
    2-propoxyethanol 1736.27
    tert-butanol 2838.15
    MTBE 1757.2
    2-butoxyethanol 1135.33
    propionic acid 1453.7
    o-xylene 473.64
    formic acid 671.46
    diethyl ether 1145.71
    m-xylene 463.02
    p-xylene 784.11
    chlorobenzene 1063.56
    dimethyl carbonate 286.21
    n-octane 152.45
    formamide 537.5
    cyclopentanone 1923.32
    2-pentanone 1162.21
    anisole 820.68
    cyclopentyl methyl ether 1119.14
    gamma-butyrolactone 1778.71
    1-methoxy-2-propanol 1399.11
    pyridine 1703.62
    3-pentanone 704.61
    furfural 1775.75
    n-dodecane 129.27
    diethylene glycol 1041.68
    diisopropyl ether 444.13
    tert-amyl alcohol 2369.42
    acetylacetone 925.64
    n-hexadecane 142.14
    acetophenone 812.27
    methyl propionate 654.62
    isopentyl acetate 1429.96
    trichloroethylene 3235.5
    n-nonanol 877.03
    cyclohexanol 1880.6
    benzyl alcohol 845.59
    2-ethylhexanol 1172.41
    isooctanol 772.07
    dipropyl ether 827.8
    1,2-dichlorobenzene 976.67
    ethyl lactate 456.87
    propylene carbonate 1291.91
    n-methylformamide 1016.92
    2-pentanol 1539.58
    n-pentane 450.21
    1-propoxy-2-propanol 1423.23
    1-methoxy-2-propyl acetate 837.42
    2-(2-methoxypropoxy) propanol 835.7
    mesitylene 346.2
    ε-caprolactone 1725.56
    p-cymene 413.53
    epichlorohydrin 1822.22
    1,1,1-trichloroethane 1987.75
    2-aminoethanol 991.88
    morpholine-4-carbaldehyde 1508.04
    sulfolane 1881.72
    2,2,4-trimethylpentane 239.28
    2-methyltetrahydrofuran 2025.97
    n-hexyl acetate 1406.62
    isooctane 187.01
    2-(2-butoxyethoxy)ethanol 1117.97
    sec-butyl acetate 602.34
    tert-butyl acetate 834.48
    decalin 300.43
    glycerin 872.34
    diglyme 1732.36
    acrylic acid 1290.62
    isopropyl myristate 502.1
    n-butyric acid 2224.32
    acetyl acetate 630.07
    di(2-ethylhexyl) phthalate 464.6
    ethyl propionate 588.06
    nitromethane 1847.0
    1,2-diethoxyethane 953.57
    benzonitrile 1307.87
    trioctyl phosphate 377.41
    1-bromopropane 1373.0
    gamma-valerolactone 2110.73
    n-decanol 614.18
    triethyl phosphate 372.07
    4-methyl-2-pentanol 865.42
    propionitrile 1289.09
    vinylene carbonate 1204.1
    1,1,2-trichlorotrifluoroethane 1677.55
    DMS 607.38
    cumene 418.99
    2-octanol 779.55
    2-hexanone 1123.5
    octyl acetate 676.66
    limonene 646.79
    1,2-dimethoxyethane 1911.83
    ethyl orthosilicate 391.88
    tributyl phosphate 464.64
    diacetone alcohol 1014.66
    N,N-dimethylaniline 638.91
    acrylonitrile 1341.95
    aniline 841.76
    1,3-propanediol 1442.58
    bromobenzene 1099.98
    dibromomethane 2257.42
    1,1,2,2-tetrachloroethane 3052.28
    2-methyl-cyclohexyl acetate 730.94
    tetrabutyl urea 544.73
    diisobutyl methanol 644.3
    2-phenylethanol 922.16
    styrene 655.88
    dioctyl adipate 647.78
    dimethyl sulfate 433.04
    ethyl butyrate 757.71
    methyl lactate 489.73
    butyl lactate 759.05
    diethyl carbonate 547.03
    propanediol butyl ether 1215.7
    triethyl orthoformate 561.31
    p-tert-butyltoluene 391.64
    methyl 4-tert-butylbenzoate 745.42
    morpholine 2174.35
    tert-butylamine 2017.93
    n-dodecanol 457.31
    dimethoxymethane 794.7
    ethylene carbonate 1024.82
    cyrene 629.49
    2-ethoxyethyl acetate 766.52
    2-ethylhexyl acetate 1045.42
    1,2,4-trichlorobenzene 1063.21
    4-methylpyridine 1825.78
    dibutyl ether 957.13
    2,6-dimethyl-4-heptanol 644.3
    DEF 1192.06
    dimethyl isosorbide 1023.1
    tetrachloroethylene 1990.37
    eugenol 777.6
    triacetin 847.55
    span 80 969.96
    1,4-butanediol 766.08
    1,1-dichloroethane 2217.9
    2-methyl-1-pentanol 1529.67
    methyl formate 761.58
    2-methyl-1-butanol 1763.57
    n-decane 220.29
    butyronitrile 1846.24
    3,7-dimethyl-1-octanol 1004.21
    1-chlorooctane 675.33
    1-chlorotetradecane 269.24
    n-nonane 229.58
    undecane 161.27
    tert-butylcyclohexane 316.31
    cyclooctane 196.91
    cyclopentanol 1853.56
    tetrahydropyran 2240.71
    tert-amyl methyl ether 1179.55
    2,5,8-trioxanonane 1105.05
    1-hexene 1409.38
    2-isopropoxyethanol 957.61
    2,2,2-trifluoroethanol 616.32
    methyl butyrate 1026.01

    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 (England) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 20.52%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.04%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.01%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 0.6%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.65%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 1.15%