Isoamyl isobutyrate

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  • Identifiers

    CAS number
    2050-01-3

    Molecular formula
    C9H18O2

    SMILES
    CC(C)CCOC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1013.0
    • Carbowax: 1182.5

  • Odor profile

    Fruity 98.38%
    Apple 77.02%
    Sweet 76.8%
    Green 68.99%
    Pineapple 68.07%
    Banana 67.77%
    Tropical 65.44%
    Ripe 52.5%
    Pear 49.79%
    Ethereal 48.26%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 168.00 to 171.00 °C. @ 760.00 mm Hg

    Flash point est.
    54.36 ˚C

    Solubility expt.

    • No information

  • Synonyms

    • Isoamyl isobutyrate
    • Isopentyl isobutyrate
    • 2050-01-3
    • Propanoic acid, 2-methyl-, 3-methylbutyl ester
    • 3-Methylbutyl 2-methylpropanoate
    • 3-Methylbutyl isobutyrate
    • Isoamyl isobutanoate
    • Isoamyl 2-methylpropanoate
    • Isobutyric acid, isopentyl ester
    • Isopentyl 2-methylpropanoate
    • 3-Methyl-1-butyl isobutyrate
    • Isopentyl alcohol, isobutyrate
    • RF0ZT103EG
    • FEMA No. 3507
    • Isopentyl isobutanoate
    • DTXSID0062131
    • 3-Methylbutyl 2-methylpropionate
    • CHEBI:87537
    • ISOAMYL ISOBUTYRATE [FCC]
    • EINECS 218-078-1
    • Isobutyric Acid Isoamyl Ester
    • WE(4:0(3Me)/3:0(2Me))
    • 3-Methylbutyl 2-methylpropanoate (natural)
    • AI3-33583
    • 3-METHYLBUTYL 2-METHYLPROPANOATE [FHFI]
    • iso-Amyl iso-butyrate
    • MFCD00053719
    • Iso Amyl Iso Butyrate
    • UNII-RF0ZT103EG
    • Isoamyl 2-methyl propanoate
    • SCHEMBL351059
    • Isopentyl 2-methylpropanoate #
    • DTXCID3036311
    • FEMA 3507
    • Isoamyl isobutyrate, >=98%, FG
    • LMFA07010572
    • AKOS015907978
    • Isoamyl isobutyrate, natural, 98%, FG
    • AS-14782
    • CS-0128834
    • I0676
    • NS00046456
    • E81487
    • Q27159709
    • Z212702362
    • 218-078-1

  • Applications

    Isoamyl isobutyrate (CAS 2050-01-3) is a branched-chain ester with a delicate fruity odour reminiscent of ripe banana, pear and strawberry candy, making it a popular flavouring agent in the food industry where it boosts the aroma of carbonated drinks, syrups, hard candies, gummies, ice creams, yogurts, baked goods and chewing gum; in alcoholic beverages it enriches the characteristic ester bouquet of rum, liqueurs and ready-to-drink cocktails; in perfumery and cosmetic fragrance compositions the molecule provides a fresh, sparkling top note that smoothes woody or musky bases, while its moderate volatility ensures a gentle diffusion; beyond flavour and fragrance, isoamyl isobutyrate serves as a low-toxicity organic solvent in topical pharmaceutical preparations, printing inks and nail lacquers, and as an intermediate for synthesizing other esters via transesterification; its balanced evaporation rate, good oxidative stability and high oil solubility make it a cost-effective choice for formulas requiring a soft yet persistent fruit nuance.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5258.01
    methanol 5252.89
    isopropanol 5096.12
    water 8.87
    ethyl acetate 3561.98
    n-propanol 4125.29
    acetone 4855.0
    n-butanol 4093.2
    acetonitrile 3768.36
    DMF 2916.25
    toluene 1383.36
    isobutanol 4033.14
    1,4-dioxane 4662.66
    methyl acetate 2903.01
    THF 5152.79
    2-butanone 3455.78
    n-pentanol 2787.61
    sec-butanol 4853.33
    n-hexane 1706.72
    ethylene glycol 537.2
    NMP 3015.78
    cyclohexane 2002.27
    DMSO 2126.49
    n-butyl acetate 3534.02
    n-octanol 1704.13
    chloroform 9344.96
    n-propyl acetate 2396.98
    acetic acid 6563.7
    dichloromethane 5733.53
    cyclohexanone 5329.92
    propylene glycol 1019.26
    isopropyl acetate 2446.57
    DMAc 2642.19
    2-ethoxyethanol 2418.9
    isopentanol 3918.25
    n-heptane 610.17
    ethyl formate 2396.38
    1,2-dichloroethane 3612.71
    n-hexanol 3248.56
    2-methoxyethanol 3436.78
    isobutyl acetate 1611.3
    tetrachloromethane 2248.34
    n-pentyl acetate 2079.17
    transcutol 5639.2
    n-heptanol 1590.8
    ethylbenzene 1137.22
    MIBK 1894.73
    2-propoxyethanol 2929.55
    tert-butanol 6136.22
    MTBE 5320.03
    2-butoxyethanol 2079.22
    propionic acid 3362.02
    o-xylene 1089.9
    formic acid 1536.95
    diethyl ether 3749.87
    m-xylene 1027.29
    p-xylene 1874.47
    chlorobenzene 2203.94
    dimethyl carbonate 596.91
    n-octane 282.44
    formamide 1599.54
    cyclopentanone 4006.88
    2-pentanone 3003.34
    anisole 1590.86
    cyclopentyl methyl ether 2822.37
    gamma-butyrolactone 4189.06
    1-methoxy-2-propanol 2365.68
    pyridine 3814.33
    3-pentanone 1917.59
    furfural 3384.53
    n-dodecane 179.81
    diethylene glycol 1538.23
    diisopropyl ether 1396.33
    tert-amyl alcohol 5733.67
    acetylacetone 2450.02
    n-hexadecane 207.96
    acetophenone 1547.6
    methyl propionate 1796.29
    isopentyl acetate 3278.01
    trichloroethylene 7479.78
    n-nonanol 1406.17
    cyclohexanol 4285.05
    benzyl alcohol 1422.36
    2-ethylhexanol 2084.09
    isooctanol 1356.89
    dipropyl ether 1781.57
    1,2-dichlorobenzene 1858.18
    ethyl lactate 795.6
    propylene carbonate 2663.22
    n-methylformamide 1989.94
    2-pentanol 3476.22
    n-pentane 1034.12
    1-propoxy-2-propanol 2446.73
    1-methoxy-2-propyl acetate 1776.31
    2-(2-methoxypropoxy) propanol 1405.93
    mesitylene 758.28
    ε-caprolactone 4527.66
    p-cymene 748.65
    epichlorohydrin 4266.19
    1,1,1-trichloroethane 5705.41
    2-aminoethanol 1481.79
    morpholine-4-carbaldehyde 2996.6
    sulfolane 3346.93
    2,2,4-trimethylpentane 568.64
    2-methyltetrahydrofuran 5248.22
    n-hexyl acetate 2960.78
    isooctane 386.19
    2-(2-butoxyethoxy)ethanol 2020.68
    sec-butyl acetate 1887.57
    tert-butyl acetate 2311.91
    decalin 716.66
    glycerin 1058.61
    diglyme 3424.91
    acrylic acid 2490.22
    isopropyl myristate 872.31
    n-butyric acid 5653.5
    acetyl acetate 2076.26
    di(2-ethylhexyl) phthalate 711.8
    ethyl propionate 1678.94
    nitromethane 5478.64
    1,2-diethoxyethane 2383.47
    benzonitrile 2241.33
    trioctyl phosphate 569.11
    1-bromopropane 2929.09
    gamma-valerolactone 4887.83
    n-decanol 936.63
    triethyl phosphate 674.23
    4-methyl-2-pentanol 1783.04
    propionitrile 2762.74
    vinylene carbonate 2328.36
    1,1,2-trichlorotrifluoroethane 3435.62
    DMS 1225.57
    cumene 852.95
    2-octanol 1354.31
    2-hexanone 2558.75
    octyl acetate 1142.52
    limonene 1261.39
    1,2-dimethoxyethane 3902.05
    ethyl orthosilicate 763.21
    tributyl phosphate 771.52
    diacetone alcohol 2145.32
    N,N-dimethylaniline 1076.18
    acrylonitrile 2526.54
    aniline 1765.72
    1,3-propanediol 2497.25
    bromobenzene 2325.71
    dibromomethane 4540.05
    1,1,2,2-tetrachloroethane 6950.77
    2-methyl-cyclohexyl acetate 1495.14
    tetrabutyl urea 821.63
    diisobutyl methanol 1050.78
    2-phenylethanol 1496.59
    styrene 1308.94
    dioctyl adipate 1083.86
    dimethyl sulfate 828.42
    ethyl butyrate 1828.4
    methyl lactate 786.33
    butyl lactate 1343.05
    diethyl carbonate 1144.46
    propanediol butyl ether 1805.96
    triethyl orthoformate 1251.44
    p-tert-butyltoluene 718.85
    methyl 4-tert-butylbenzoate 1233.6
    morpholine 5539.97
    tert-butylamine 4544.37
    n-dodecanol 671.85
    dimethoxymethane 1551.95
    ethylene carbonate 2194.67
    cyrene 1016.23
    2-ethoxyethyl acetate 1807.94
    2-ethylhexyl acetate 2440.41
    1,2,4-trichlorobenzene 2157.57
    4-methylpyridine 3925.24
    dibutyl ether 2045.65
    2,6-dimethyl-4-heptanol 1050.78
    DEF 2898.56
    dimethyl isosorbide 1883.52
    tetrachloroethylene 5006.84
    eugenol 1162.84
    triacetin 1609.51
    span 80 1520.19
    1,4-butanediol 1084.38
    1,1-dichloroethane 5418.52
    2-methyl-1-pentanol 2879.8
    methyl formate 1540.13
    2-methyl-1-butanol 3848.85
    n-decane 350.99
    butyronitrile 3940.37
    3,7-dimethyl-1-octanol 1648.91
    1-chlorooctane 1177.73
    1-chlorotetradecane 407.97
    n-nonane 374.1
    undecane 239.58
    tert-butylcyclohexane 685.2
    cyclooctane 498.49
    cyclopentanol 3498.2
    tetrahydropyran 5921.3
    tert-amyl methyl ether 3390.41
    2,5,8-trioxanonane 1818.77
    1-hexene 3305.16
    2-isopropoxyethanol 1871.59
    2,2,2-trifluoroethanol 1688.36
    methyl butyrate 2744.57

    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 (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.22%
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 3.6%
Pteronia incana 2 Pteronia incana, fam. Asteraceae (Compositae) 0.1%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.1%
Artemisia afra Willd. (Kenia) Artemisia afra Willd., fam. Asteraceae (Compositae) 0.01%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 3.13%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.4%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 1.0%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.12%
Tejpat leaf Cinnamomum tamala (Ham.) Nees et Eberm., fam. Lauraceae 0.4%
Callistemon citrinus leaf Callistemon citrinus (Curtis) Sheels (C. lanceolatus DC.), fam. Myrtaceae 0.2%
Eucalyptus tereticornis (Cuba) Eucalyptus tereticornis Smith, fam. Myrtaceae 0.1%