Isobutyl 2-methylbutyrate

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  • Identifiers

    CAS number
    2445-67-2

    Molecular formula
    C9H18O2

    SMILES
    CCC(C)C(=O)OCC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1010.0
    • Carbowax: 1171.0

  • Odor profile

    Fragrance
    Fruity 97.01%
    Apple 74.01%
    Sweet 66.42%
    Tropical 63.09%
    Pineapple 61.03%
    Green 55.12%
    Banana 52.79%
    Ethereal 45.65%
    Pear 45.34%
    Ripe 42.65%

     

    Flavor
    Fruity 84.91%
    Sweet 73.66%
    Green 73.4%
    Apple 60.01%
    Tropical 52.02%
    Pineapple 44.57%
    Berry 44.45%
    Banana 36.63%
    Waxy 35.89%
    Pear 31.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.51 (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

    • 54.13 ˚C est.

  • Synonyms

    • Iso-Butyl-2-Methylbutyrate
    • 2445-67-2
    • Isobutyl 2-methylbutyrate
    • 2-methylpropyl 2-methylbutanoate
    • Isobutyl 2-methylbutanoate
    • Butanoic acid, 2-methyl-, 2-methylpropyl ester
    • Butyric acid, 2-methyl-, isobutyl ester
    • 2-methylpropyl 2-methylbutyrate
    • 88RJ33L6G3
    • EINECS 219-492-5
    • Isobutyl 2-methyIbutyrate
    • iso-Butyl 2-methyl butyrate
    • UNII-88RJ33L6G3
    • WE(3:0(2Me)/4:0(2Me))
    • AI3-33627
    • DTXSID20862945
    • 2-Methyl-1-propyl 2-methylbutyrate
    • 2-Methylbutanoic acid 2-methyl propyl ester
    • ISOBUTYL 2-METHYLBUTYRATE, (+/-)-
    • ISOBUTYL-2-METHYLBUTYRATE
    • isobutyl 2-methyl butyrate
    • ISOBUTYL METHYLBUTYRATE
    • Isobutyl-2-methylbutyric acid
    • BUTANOIC ACID,2-METHYL-, 2-METHYLPROPYL ESTER
    • SCHEMBL1171356
    • DTXCID50811643
    • CHEBI:179887
    • LMFA07010568
    • AKOS006242617
    • DB-003689
    • CS-0450078
    • NS00012684
    • E79267
    • 219-492-5

  • Applications

    Isobutyl 2-methylbutyrate (CAS 2445-67-2) is an ester primarily used as a fragrance ingredient in perfumery and as a flavor ester in food-related flavor applications, contributing fruity notes and being evaluated for such uses. In cosmetics and personal care, it often serves as a fragrance component in products like creams and shampoos. In household products such as cleaners and air fresheners, it provides fragrance. It is also used as a fragrance additive in coatings and inks and may function as a solvent or processing aid in certain industrial manufacturing contexts related to fragrance chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3619.32
    methanol 3508.68
    isopropanol 3513.04
    water 6.7
    ethyl acetate 1530.41
    n-propanol 2881.86
    acetone 2168.48
    n-butanol 2929.64
    acetonitrile 2266.03
    DMF 1797.78
    toluene 990.08
    isobutanol 2565.74
    1,4-dioxane 2840.97
    methyl acetate 1419.05
    THF 2746.98
    2-butanone 1995.18
    n-pentanol 2363.03
    sec-butanol 3515.26
    n-hexane 843.12
    ethylene glycol 397.01
    NMP 1611.76
    cyclohexane 1002.93
    DMSO 1235.25
    n-butyl acetate 2437.79
    n-octanol 1594.79
    chloroform 7057.43
    n-propyl acetate 1410.2
    acetic acid 2885.92
    dichloromethane 4396.55
    cyclohexanone 2887.73
    propylene glycol 767.6
    isopropyl acetate 1043.67
    DMAc 1548.56
    2-ethoxyethanol 1711.55
    isopentanol 2573.14
    n-heptane 482.22
    ethyl formate 1527.45
    1,2-dichloroethane 2242.14
    n-hexanol 2795.38
    2-methoxyethanol 2298.43
    isobutyl acetate 971.59
    tetrachloromethane 1326.23
    n-pentyl acetate 1369.31
    transcutol 3334.03
    n-heptanol 1530.61
    ethylbenzene 902.06
    MIBK 1006.73
    2-propoxyethanol 2119.5
    tert-butanol 3641.92
    MTBE 2574.48
    2-butoxyethanol 1716.93
    propionic acid 1735.69
    o-xylene 751.02
    formic acid 805.01
    diethyl ether 1751.79
    m-xylene 694.82
    p-xylene 1392.3
    chlorobenzene 1608.55
    dimethyl carbonate 322.43
    n-octane 239.44
    formamide 813.55
    cyclopentanone 2239.61
    2-pentanone 1573.99
    anisole 1263.08
    cyclopentyl methyl ether 1384.81
    gamma-butyrolactone 2270.63
    1-methoxy-2-propanol 1598.5
    pyridine 2659.97
    3-pentanone 979.64
    furfural 2376.79
    n-dodecane 168.15
    diethylene glycol 1100.47
    diisopropyl ether 657.42
    tert-amyl alcohol 3483.69
    acetylacetone 1138.02
    n-hexadecane 185.25
    acetophenone 1176.73
    methyl propionate 903.53
    isopentyl acetate 2298.12
    trichloroethylene 4654.86
    n-nonanol 1239.1
    cyclohexanol 2510.48
    benzyl alcohol 1263.3
    2-ethylhexanol 1807.01
    isooctanol 1246.02
    dipropyl ether 1108.37
    1,2-dichlorobenzene 1400.3
    ethyl lactate 568.86
    propylene carbonate 1658.62
    n-methylformamide 1203.06
    2-pentanol 2215.29
    n-pentane 564.6
    1-propoxy-2-propanol 1774.53
    1-methoxy-2-propyl acetate 1079.12
    2-(2-methoxypropoxy) propanol 1003.45
    mesitylene 486.34
    ε-caprolactone 2454.99
    p-cymene 670.85
    epichlorohydrin 2665.92
    1,1,1-trichloroethane 3139.03
    2-aminoethanol 1128.39
    morpholine-4-carbaldehyde 1769.13
    sulfolane 1886.51
    2,2,4-trimethylpentane 357.15
    2-methyltetrahydrofuran 2671.98
    n-hexyl acetate 1968.97
    isooctane 256.8
    2-(2-butoxyethoxy)ethanol 1449.3
    sec-butyl acetate 965.25
    tert-butyl acetate 1106.96
    decalin 444.74
    glycerin 743.61
    diglyme 2427.2
    acrylic acid 1353.37
    isopropyl myristate 637.39
    n-butyric acid 2900.2
    acetyl acetate 881.71
    di(2-ethylhexyl) phthalate 569.75
    ethyl propionate 941.02
    nitromethane 2401.72
    1,2-diethoxyethane 1471.27
    benzonitrile 2044.31
    trioctyl phosphate 468.2
    1-bromopropane 2013.09
    gamma-valerolactone 2860.81
    n-decanol 830.38
    triethyl phosphate 489.21
    4-methyl-2-pentanol 1141.78
    propionitrile 2079.94
    vinylene carbonate 1579.34
    1,1,2-trichlorotrifluoroethane 1997.52
    DMS 711.32
    cumene 669.13
    2-octanol 1275.48
    2-hexanone 1715.56
    octyl acetate 859.16
    limonene 991.35
    1,2-dimethoxyethane 2745.51
    ethyl orthosilicate 524.01
    tributyl phosphate 573.67
    diacetone alcohol 1173.17
    N,N-dimethylaniline 855.18
    acrylonitrile 2006.49
    aniline 1292.35
    1,3-propanediol 1810.54
    bromobenzene 1711.78
    dibromomethane 3409.93
    1,1,2,2-tetrachloroethane 4113.43
    2-methyl-cyclohexyl acetate 1047.85
    tetrabutyl urea 643.12
    diisobutyl methanol 864.67
    2-phenylethanol 1316.59
    styrene 1087.4
    dioctyl adipate 808.52
    dimethyl sulfate 416.34
    ethyl butyrate 1252.81
    methyl lactate 497.79
    butyl lactate 1047.37
    diethyl carbonate 849.68
    propanediol butyl ether 1455.01
    triethyl orthoformate 849.24
    p-tert-butyltoluene 603.44
    methyl 4-tert-butylbenzoate 964.42
    morpholine 3251.11
    tert-butylamine 2743.44
    n-dodecanol 602.53
    dimethoxymethane 873.75
    ethylene carbonate 1394.32
    cyrene 755.15
    2-ethoxyethyl acetate 1156.56
    2-ethylhexyl acetate 1712.9
    1,2,4-trichlorobenzene 1530.21
    4-methylpyridine 2824.86
    dibutyl ether 1360.04
    2,6-dimethyl-4-heptanol 864.67
    DEF 1467.09
    dimethyl isosorbide 1260.54
    tetrachloroethylene 2810.57
    eugenol 1015.23
    triacetin 1025.76
    span 80 1173.03
    1,4-butanediol 932.4
    1,1-dichloroethane 3246.84
    2-methyl-1-pentanol 2329.22
    methyl formate 881.35
    2-methyl-1-butanol 2484.32
    n-decane 313.04
    butyronitrile 2891.69
    3,7-dimethyl-1-octanol 1394.73
    1-chlorooctane 950.97
    1-chlorotetradecane 341.6
    n-nonane 339.36
    undecane 216.75
    tert-butylcyclohexane 464.1
    cyclooctane 282.54
    cyclopentanol 2234.51
    tetrahydropyran 3284.9
    tert-amyl methyl ether 1716.33
    2,5,8-trioxanonane 1347.34
    1-hexene 1972.64
    2-isopropoxyethanol 1334.76
    2,2,2-trifluoroethanol 671.6
    methyl butyrate 1637.97

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.05%
Myrtle leaf, cultivated (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.32%
Myrtle leaf, wildgrowing (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.4%
Roman chamomile (Italy) 2 (headspace) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.8%
Ziziphora hispanica Ziziphora hispanica L., fam. Lamiaceae (Labiatae) 0.55%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 1.04%
Myrtle leaf (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.4%
Myrtle flower (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.16%
Myrtle unripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.25%
Myrtle ripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.07%
Myrtle leaf (Morocco) 3 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.2%
Myrtle leaf (Albania) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.03%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 4.09%
Myrtle leaf (France) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.4%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.45%
Roman chamomile 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.5%
Tansy, moroccan (Morocco) 1 Tanacetum annuum L., fam. Asteraceae (Compositae) 0.4%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.05%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.1%