Isopropyl 2-methylbutyrate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    66576-71-4

    Molecular formula
    C8H16O2

    SMILES
    CCC(C)C(=O)OC(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 97.7%
    Apple 73.16%
    Sweet 64.32%
    Pineapple 63.16%
    Green 61.26%
    Banana 58.18%
    Tropical 57.76%
    Ethereal 53.42%
    Ripe 44.33%
    Berry 43.7%

     

    Flavor
    Fruity 92.85%
    Sweet 72.25%
    Green 60.53%
    Pineapple 58.25%
    Apple 55.15%
    Tropical 50.9%
    Berry 43.97%
    Banana 41.85%
    Fruit 35.96%
    Ripe 34.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.47 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 140.00 to 144.00 °C. @ 727.00 mm Hg

    Flash point

    • 44.16 ˚C est.

    Solubility expt.

    • insoluble in water
    • soluble (in ethanol)

  • Synonyms

    • Isopropyl 2-methylbutyrate
    • 66576-71-4
    • Isopropyl 2-methylbutanoate
    • propan-2-yl 2-methylbutanoate
    • FEMA 3699
    • Butanoic acid, 2-methyl-, 1-methylethyl ester
    • FEMA No. 3699
    • 1-Methylethyl 2-methylbutanoate
    • Isopropyl 2-methyIbutyrate
    • 2-Propyl 2-methylbutanoate
    • isopropyl 2-methyl butyrate
    • UNII-3429OS9G6T
    • 3429OS9G6T
    • EINECS 266-411-4
    • AI3-33626
    • DTXSID3047550
    • 2-METHYLBUTANOIC ACID 1-METHYLETHYL ESTER
    • ISOPROPYL 2-METHYLBUTYRATE [FHFI]
    • (+/-)-ISOPROPYL 2-METHYLBUTYRATE
    • ISOPROPYL 2-METHYLBUTYRATE, (+/-)-
    • 2-Methylbutyric Acid Isopropyl Ester
    • MFCD00085203
    • starbld0009590
    • Fema3699
    • Isopropyl-2-methylbutanoat
    • SCHEMBL580557
    • Isopropyl 2-methylbutanoic acid
    • DTXCID1027550
    • CHEBI:179936
    • Isopropyl 2-methylbutyrate, >=98%
    • LMFA07010920
    • AKOS009117978
    • CS-0365151
    • I0736
    • NS00019574
    • Q27256322
    • 266-411-4
    • Isopropyl Methyl-2-Butyrate

  • Applications

    Isopropyl 2-methylbutyrate (CAS 66576-71-4) is a fruity ester valued in the flavor and fragrance industry for imparting natural apple, pear and strawberry notes; it is commonly added to candies, beverages, baked goods, mouthwashes, toothpastes, air-freshening oils, scented candles and personal-care products to enhance sensory appeal, and is also employed as a reference standard in gas-chromatographic analysis of volatile esters in food, fruit and wine research, as well as serving as a mild-odor solvent component in certain specialty coatings and printing inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1457.53
    methanol 1605.47
    isopropanol 1699.59
    water 8.72
    ethyl acetate 1038.1
    n-propanol 1458.39
    acetone 1748.55
    n-butanol 1376.06
    acetonitrile 1790.54
    DMF 1868.49
    toluene 801.11
    isobutanol 1329.23
    1,4-dioxane 1902.98
    methyl acetate 1065.72
    THF 2239.74
    2-butanone 1354.24
    n-pentanol 1111.97
    sec-butanol 1806.18
    n-hexane 721.29
    ethylene glycol 296.69
    NMP 2030.03
    cyclohexane 830.04
    DMSO 1272.16
    n-butyl acetate 1326.05
    n-octanol 1144.16
    chloroform 5948.92
    n-propyl acetate 833.39
    acetic acid 1590.71
    dichloromethane 4194.68
    cyclohexanone 2431.37
    propylene glycol 587.57
    isopropyl acetate 705.85
    DMAc 1532.48
    2-ethoxyethanol 798.85
    isopentanol 1224.08
    n-heptane 434.16
    ethyl formate 966.55
    1,2-dichloroethane 1906.36
    n-hexanol 1444.0
    2-methoxyethanol 1231.62
    isobutyl acetate 595.93
    tetrachloromethane 1045.99
    n-pentyl acetate 947.17
    transcutol 1679.36
    n-heptanol 796.57
    ethylbenzene 687.94
    MIBK 716.4
    2-propoxyethanol 1175.52
    tert-butanol 1935.98
    MTBE 1356.8
    2-butoxyethanol 813.33
    propionic acid 1283.43
    o-xylene 692.42
    formic acid 365.76
    diethyl ether 1093.3
    m-xylene 590.86
    p-xylene 1048.69
    chlorobenzene 1434.61
    dimethyl carbonate 353.08
    n-octane 225.86
    formamide 435.15
    cyclopentanone 2278.27
    2-pentanone 1107.69
    anisole 909.92
    cyclopentyl methyl ether 1194.61
    gamma-butyrolactone 2337.18
    1-methoxy-2-propanol 1038.91
    pyridine 1881.51
    3-pentanone 863.95
    furfural 2023.53
    n-dodecane 197.85
    diethylene glycol 705.24
    diisopropyl ether 460.8
    tert-amyl alcohol 1811.7
    acetylacetone 1054.52
    n-hexadecane 216.65
    acetophenone 958.58
    methyl propionate 813.71
    isopentyl acetate 1164.99
    trichloroethylene 4055.66
    n-nonanol 890.98
    cyclohexanol 1755.97
    benzyl alcohol 849.77
    2-ethylhexanol 1008.26
    isooctanol 658.55
    dipropyl ether 807.84
    1,2-dichlorobenzene 1367.11
    ethyl lactate 454.27
    propylene carbonate 1520.84
    n-methylformamide 970.7
    2-pentanol 1128.11
    n-pentane 497.48
    1-propoxy-2-propanol 1054.37
    1-methoxy-2-propyl acetate 812.6
    2-(2-methoxypropoxy) propanol 762.98
    mesitylene 460.27
    ε-caprolactone 1833.96
    p-cymene 543.8
    epichlorohydrin 1967.97
    1,1,1-trichloroethane 2545.45
    2-aminoethanol 622.46
    morpholine-4-carbaldehyde 1543.28
    sulfolane 2580.49
    2,2,4-trimethylpentane 284.64
    2-methyltetrahydrofuran 1972.77
    n-hexyl acetate 1556.61
    isooctane 199.09
    2-(2-butoxyethoxy)ethanol 899.01
    sec-butyl acetate 573.77
    tert-butyl acetate 791.55
    decalin 393.79
    glycerin 570.4
    diglyme 1417.16
    acrylic acid 1084.86
    isopropyl myristate 591.95
    n-butyric acid 1568.35
    acetyl acetate 750.23
    di(2-ethylhexyl) phthalate 510.25
    ethyl propionate 712.33
    nitromethane 1942.01
    1,2-diethoxyethane 842.61
    benzonitrile 1472.93
    trioctyl phosphate 451.57
    1-bromopropane 1679.22
    gamma-valerolactone 2189.83
    n-decanol 639.44
    triethyl phosphate 457.56
    4-methyl-2-pentanol 636.09
    propionitrile 1410.27
    vinylene carbonate 1504.63
    1,1,2-trichlorotrifluoroethane 1577.05
    DMS 793.68
    cumene 545.43
    2-octanol 867.48
    2-hexanone 1018.64
    octyl acetate 768.41
    limonene 815.9
    1,2-dimethoxyethane 1569.58
    ethyl orthosilicate 422.98
    tributyl phosphate 526.52
    diacetone alcohol 840.24
    N,N-dimethylaniline 719.43
    acrylonitrile 1584.95
    aniline 925.52
    1,3-propanediol 832.58
    bromobenzene 1641.96
    dibromomethane 3082.84
    1,1,2,2-tetrachloroethane 3600.11
    2-methyl-cyclohexyl acetate 817.81
    tetrabutyl urea 626.47
    diisobutyl methanol 545.44
    2-phenylethanol 880.51
    styrene 830.76
    dioctyl adipate 765.74
    dimethyl sulfate 614.58
    ethyl butyrate 883.38
    methyl lactate 503.78
    butyl lactate 738.85
    diethyl carbonate 647.48
    propanediol butyl ether 944.77
    triethyl orthoformate 599.91
    p-tert-butyltoluene 522.4
    methyl 4-tert-butylbenzoate 875.13
    morpholine 1990.62
    tert-butylamine 1496.03
    n-dodecanol 500.94
    dimethoxymethane 850.18
    ethylene carbonate 1189.85
    cyrene 675.83
    2-ethoxyethyl acetate 756.6
    2-ethylhexyl acetate 929.28
    1,2,4-trichlorobenzene 1560.91
    4-methylpyridine 1968.88
    dibutyl ether 1018.64
    2,6-dimethyl-4-heptanol 545.44
    DEF 1165.1
    dimethyl isosorbide 1137.47
    tetrachloroethylene 2134.12
    eugenol 786.94
    triacetin 988.91
    span 80 930.47
    1,4-butanediol 469.12
    1,1-dichloroethane 2618.2
    2-methyl-1-pentanol 1104.7
    methyl formate 824.05
    2-methyl-1-butanol 1263.35
    n-decane 314.41
    butyronitrile 1653.24
    3,7-dimethyl-1-octanol 954.01
    1-chlorooctane 869.89
    1-chlorotetradecane 368.34
    n-nonane 351.64
    undecane 239.37
    tert-butylcyclohexane 380.48
    cyclooctane 259.25
    cyclopentanol 1802.08
    tetrahydropyran 2117.21
    tert-amyl methyl ether 1022.92
    2,5,8-trioxanonane 1001.13
    1-hexene 1370.11
    2-isopropoxyethanol 629.37
    2,2,2-trifluoroethanol 465.84
    methyl butyrate 1102.15

    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
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.01%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.1%