2-Methylbutyl isobutyrate

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  • Identifiers

    CAS number
    2445-69-4

    Molecular formula
    C9H18O2

    SMILES
    CCC(C)COC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 97.73%
    Apple 71.53%
    Sweet 67.36%
    Tropical 66.83%
    Pineapple 61.24%
    Banana 56.43%
    Green 53.17%
    Ethereal 50.04%
    Pear 45.07%
    Ripe 44.9%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.5 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    167°C

    Flash point est.
    54.67 ˚C

  • Synonyms

    • 2-Methylbutyl isobutyrate
    • 2445-69-4
    • 2-Methylbutyl 2-methylpropanoate
    • Isobutyric acid, 2-methylbutyl ester
    • Propanoic acid, 2-methyl-, 2-methylbutyl ester
    • 2-Methylbutyl 2-methylpropionate
    • UC67Z9233Z
    • EINECS 219-493-0
    • NSC-53946
    • AI3-06019
    • 2-METHYLBUTYL ISOBUTANOATE
    • DTXSID80862946
    • NSC 53946
    • WE(4:0(2Me)/3:0(2Me))
    • 1-BUTANOL, 2-METHYL-, ISOBUTYRATE
    • 2-METHYLPROPIONIC ACID 2-METHYLBUTYL ESTER
    • UNII-UC67Z9233Z
    • 2-methylbutylisobutyrate
    • 2-Metylbutyl Isobutyrate
    • SCHEMBL6060785
    • DTXCID10811644
    • 2-methylbutyl 2-methylpropa-noate
    • CHEBI:167088
    • NSC53946
    • Propanoic acid, 2-methylbutyl ester
    • LMFA07010569
    • MFCD02684338
    • AKOS028109861
    • 2-methylpropanoic acid 2-methylbutyl ester
    • NS00047015
    • A817314
    • Q27291007
    • 219-493-0

  • Applications

    2-Methylbutyl isobutyrate (CAS 2445-69-4) is a fruity, sweet ester used as a flavoring ingredient to deliver crisp apple/pear and banana-like nuances in beverages, confectionery, chewing gum, dairy, and baked goods; it appears in perfumery and in home/personal care as a bright top-note booster in fruity accords, adding freshness and masking off-odors in shampoos, shower gels, detergents, air fresheners, and candles; in pharmaceuticals and nutraceuticals it can serve as a flavor excipient to improve the palatability of syrups and chewables; in flavor and fragrance R&D and quality control it is used as a reference standard and in aroma recomposition studies, and formulators typically blend it with other esters and lactones to build complex fruit profiles, applying it at very low dosages due to its potency and volatility while complying with applicable safety and regulatory limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3077.45
    methanol 2868.32
    isopropanol 2744.09
    water 4.31
    ethyl acetate 1673.76
    n-propanol 2276.0
    acetone 1820.09
    n-butanol 2341.5
    acetonitrile 2026.7
    DMF 1324.98
    toluene 941.62
    isobutanol 2002.31
    1,4-dioxane 2608.65
    methyl acetate 1411.16
    THF 2504.08
    2-butanone 1787.46
    n-pentanol 1929.18
    sec-butanol 2747.32
    n-hexane 652.3
    ethylene glycol 262.58
    NMP 1314.91
    cyclohexane 750.13
    DMSO 1005.65
    n-butyl acetate 2390.66
    n-octanol 1254.09
    chloroform 5830.01
    n-propyl acetate 1492.0
    acetic acid 2329.78
    dichloromethane 3957.78
    cyclohexanone 2471.56
    propylene glycol 506.26
    isopropyl acetate 1133.81
    DMAc 1360.9
    2-ethoxyethanol 1545.5
    isopentanol 2238.2
    n-heptane 362.24
    ethyl formate 1379.62
    1,2-dichloroethane 1938.51
    n-hexanol 2276.43
    2-methoxyethanol 1917.05
    isobutyl acetate 1024.75
    tetrachloromethane 1197.21
    n-pentyl acetate 1327.2
    transcutol 3478.91
    n-heptanol 1239.27
    ethylbenzene 825.23
    MIBK 931.94
    2-propoxyethanol 1846.96
    tert-butanol 3009.43
    MTBE 2442.06
    2-butoxyethanol 1533.52
    propionic acid 1440.92
    o-xylene 684.31
    formic acid 660.71
    diethyl ether 1665.65
    m-xylene 636.58
    p-xylene 1316.3
    chlorobenzene 1429.31
    dimethyl carbonate 266.54
    n-octane 180.51
    formamide 737.83
    cyclopentanone 1861.3
    2-pentanone 1431.03
    anisole 1214.81
    cyclopentyl methyl ether 1236.17
    gamma-butyrolactone 1929.53
    1-methoxy-2-propanol 1300.3
    pyridine 2493.88
    3-pentanone 872.32
    furfural 2095.66
    n-dodecane 123.22
    diethylene glycol 870.06
    diisopropyl ether 631.85
    tert-amyl alcohol 3047.27
    acetylacetone 1102.33
    n-hexadecane 137.55
    acetophenone 1118.88
    methyl propionate 848.24
    isopentyl acetate 2214.97
    trichloroethylene 4127.22
    n-nonanol 1010.89
    cyclohexanol 1976.1
    benzyl alcohol 1095.16
    2-ethylhexanol 1538.61
    isooctanol 1035.4
    dipropyl ether 1025.5
    1,2-dichlorobenzene 1227.55
    ethyl lactate 480.98
    propylene carbonate 1413.32
    n-methylformamide 915.32
    2-pentanol 1796.8
    n-pentane 443.75
    1-propoxy-2-propanol 1554.52
    1-methoxy-2-propyl acetate 1032.41
    2-(2-methoxypropoxy) propanol 958.0
    mesitylene 424.6
    ε-caprolactone 2337.19
    p-cymene 603.69
    epichlorohydrin 2335.67
    1,1,1-trichloroethane 2823.63
    2-aminoethanol 789.41
    morpholine-4-carbaldehyde 1612.26
    sulfolane 1478.06
    2,2,4-trimethylpentane 287.8
    2-methyltetrahydrofuran 2525.04
    n-hexyl acetate 1782.95
    isooctane 205.97
    2-(2-butoxyethoxy)ethanol 1366.29
    sec-butyl acetate 1042.98
    tert-butyl acetate 1108.1
    decalin 382.26
    glycerin 505.49
    diglyme 2356.5
    acrylic acid 1063.86
    isopropyl myristate 570.14
    n-butyric acid 2533.09
    acetyl acetate 887.1
    di(2-ethylhexyl) phthalate 515.84
    ethyl propionate 988.12
    nitromethane 2119.32
    1,2-diethoxyethane 1569.31
    benzonitrile 1864.13
    trioctyl phosphate 396.87
    1-bromopropane 1663.58
    gamma-valerolactone 2503.59
    n-decanol 676.98
    triethyl phosphate 456.38
    4-methyl-2-pentanol 1000.75
    propionitrile 1747.85
    vinylene carbonate 1357.62
    1,1,2-trichlorotrifluoroethane 1660.15
    DMS 657.19
    cumene 612.84
    2-octanol 1008.39
    2-hexanone 1647.45
    octyl acetate 735.48
    limonene 893.84
    1,2-dimethoxyethane 2535.44
    ethyl orthosilicate 514.35
    tributyl phosphate 500.72
    diacetone alcohol 1109.67
    N,N-dimethylaniline 795.42
    acrylonitrile 1655.98
    aniline 1154.94
    1,3-propanediol 1372.86
    bromobenzene 1538.69
    dibromomethane 2929.25
    1,1,2,2-tetrachloroethane 3463.06
    2-methyl-cyclohexyl acetate 1005.11
    tetrabutyl urea 548.91
    diisobutyl methanol 714.76
    2-phenylethanol 1176.3
    styrene 988.9
    dioctyl adipate 736.2
    dimethyl sulfate 334.03
    ethyl butyrate 1314.73
    methyl lactate 388.75
    butyl lactate 890.68
    diethyl carbonate 823.72
    propanediol butyl ether 1177.48
    triethyl orthoformate 870.06
    p-tert-butyltoluene 544.0
    methyl 4-tert-butylbenzoate 841.99
    morpholine 3007.09
    tert-butylamine 2374.09
    n-dodecanol 479.9
    dimethoxymethane 733.63
    ethylene carbonate 1169.77
    cyrene 685.83
    2-ethoxyethyl acetate 1199.95
    2-ethylhexyl acetate 1715.78
    1,2,4-trichlorobenzene 1348.86
    4-methylpyridine 2652.74
    dibutyl ether 1239.84
    2,6-dimethyl-4-heptanol 714.76
    DEF 1348.54
    dimethyl isosorbide 1193.32
    tetrachloroethylene 2439.78
    eugenol 898.97
    triacetin 989.39
    span 80 1042.78
    1,4-butanediol 684.12
    1,1-dichloroethane 2839.46
    2-methyl-1-pentanol 1972.14
    methyl formate 659.8
    2-methyl-1-butanol 2090.2
    n-decane 237.04
    butyronitrile 2385.24
    3,7-dimethyl-1-octanol 1180.36
    1-chlorooctane 768.98
    1-chlorotetradecane 274.27
    n-nonane 248.11
    undecane 158.94
    tert-butylcyclohexane 387.1
    cyclooctane 215.59
    cyclopentanol 1658.92
    tetrahydropyran 2784.9
    tert-amyl methyl ether 1612.56
    2,5,8-trioxanonane 1293.15
    1-hexene 1689.01
    2-isopropoxyethanol 1220.04
    2,2,2-trifluoroethanol 551.18
    methyl butyrate 1666.95

    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 (Italy) 1 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 12.0%
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 22.6%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 3.05%
Myrtle leaf (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.01%
Myrtle flower (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.04%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 1.35%
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 0.1%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 1.24%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.55%
Roman chamomile 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 4.6%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 3.3%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.2%