Isobutyl isovalerate

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  • Identifiers

    CAS number
    589-59-3

    Molecular formula
    C9H18O2

    SMILES
    CC(C)CC(=O)OCC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1003.0
    • Carbowax: 1184.0

  • Odor profile

    Fruity 97.91%
    Apple 79.29%
    Sweet 70.4%
    Pineapple 68.85%
    Banana 64.78%
    Green 59.28%
    Ethereal 51.03%
    Ripe 48.43%
    Tropical 47.5%
    Pear 44.34%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 168.50 °C. @ 760.00 mm Hg

    Flash point est.
    52.31 ˚C

    Solubility expt.

    • miscible with alcohol

  • Synonyms

    • ISOBUTYL ISOVALERATE
    • 589-59-3
    • 2-Methylpropyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 2-methylpropyl ester
    • Isovaleric acid, isobutyl ester
    • 2-Methylpropyl 3-methylbutyrate
    • Isobutylisovalerate
    • 2-Methylpropyl isovalerate
    • Isobutyl isopentanoate
    • Isobutyl 3-methylpropanoate
    • Isobutyl isovalerate (natural)
    • FEMA No. 3369
    • NSC 6993
    • Isovaleric Acid Isobutyl Ester
    • 2-methylpropyl-3-methylbutyrate
    • Isobutyl 3-methylbutanoate
    • EINECS 209-653-8
    • UNII-6VCJ0UB168
    • BRN 1702649
    • 6VCJ0UB168
    • AI3-33586
    • NSC-6993
    • MFCD00048349
    • DTXSID5060431
    • FEMA 3369
    • ISOBUTYL ISOVALERATE [MI]
    • 2-METHYL PROPYL 3-METHYL BUTYRATE
    • 2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI]
    • 2-METHYL PROPYL 3-METHYL BUTYRATE [FCC]
    • 3-Methylbutanoic acid 2-methylpropyl ester
    • Butyl isovalerate, natural
    • Isobutyl 3-methyl butyrate
    • SCHEMBL128660
    • DTXCID6042494
    • CHEBI:89086
    • NSC6993
    • WLN: 1Y1&1VO1Y1&1
    • 2-Methylpropyl 3-methylbutanoic acid
    • LMFA07010727
    • AKOS024437963
    • Isobutyl isovalerate, >=98.0% (GC)
    • LS-13709
    • DB-053295
    • CS-0199173
    • I0197
    • NS00012680
    • E79207
    • Isobutyl isovalerate, natural (US), >=99%, FG
    • Q27161264
    • 209-653-8

  • Applications

    Isobutyl isovalerate (CAS 589-59-3) is a fruity, apple/pear/banana-like ester widely used as a flavoring ingredient in beverages, confectionery, baked goods, and chewing gum; as a fragrance component in perfumes, candles, air fresheners, and personal-care products; and as a volatile solvent/carrier for resins and aromas in inks, coatings, and adhesives to aid dissolution, improve flow, and speed drying; it is also employed in deodorizers and household cleaners to impart fruity notes, as an intermediate in organic synthesis, and as an analytical reference/working standard in flavor and fragrance quality control.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1770.65
    methanol 1827.12
    isopropanol 1922.05
    water 12.18
    ethyl acetate 815.66
    n-propanol 1612.43
    acetone 1540.88
    n-butanol 1622.92
    acetonitrile 904.79
    DMF 1516.73
    toluene 504.19
    isobutanol 1497.57
    1,4-dioxane 1617.06
    methyl acetate 886.42
    THF 2254.29
    2-butanone 1138.73
    n-pentanol 1042.33
    sec-butanol 1733.23
    n-hexane 697.2
    ethylene glycol 479.67
    NMP 1564.46
    cyclohexane 860.53
    DMSO 937.22
    n-butyl acetate 1145.76
    n-octanol 950.47
    chloroform 4195.91
    n-propyl acetate 599.84
    acetic acid 2660.16
    dichloromethane 2029.14
    cyclohexanone 2074.05
    propylene glycol 837.28
    isopropyl acetate 699.76
    DMAc 1348.9
    2-ethoxyethanol 812.16
    isopentanol 1475.33
    n-heptane 349.13
    ethyl formate 697.32
    1,2-dichloroethane 1291.65
    n-hexanol 1747.61
    2-methoxyethanol 1390.27
    isobutyl acetate 541.89
    tetrachloromethane 784.32
    n-pentyl acetate 694.42
    transcutol 1964.23
    n-heptanol 807.18
    ethylbenzene 453.3
    MIBK 699.21
    2-propoxyethanol 1508.5
    tert-butanol 2367.1
    MTBE 1522.05
    2-butoxyethanol 963.07
    propionic acid 1496.57
    o-xylene 428.2
    formic acid 715.77
    diethyl ether 889.45
    m-xylene 425.43
    p-xylene 694.1
    chlorobenzene 872.02
    dimethyl carbonate 299.64
    n-octane 157.66
    formamide 487.11
    cyclopentanone 1815.62
    2-pentanone 965.46
    anisole 625.86
    cyclopentyl methyl ether 1116.82
    gamma-butyrolactone 1698.63
    1-methoxy-2-propanol 1182.13
    pyridine 1293.26
    3-pentanone 689.83
    furfural 1451.52
    n-dodecane 129.49
    diethylene glycol 932.48
    diisopropyl ether 442.16
    tert-amyl alcohol 2015.69
    acetylacetone 867.01
    n-hexadecane 137.9
    acetophenone 660.88
    methyl propionate 607.33
    isopentyl acetate 1147.07
    trichloroethylene 2707.18
    n-nonanol 785.46
    cyclohexanol 1784.04
    benzyl alcohol 652.25
    2-ethylhexanol 991.95
    isooctanol 673.54
    dipropyl ether 713.04
    1,2-dichlorobenzene 838.24
    ethyl lactate 435.62
    propylene carbonate 1265.56
    n-methylformamide 786.81
    2-pentanol 1266.86
    n-pentane 456.58
    1-propoxy-2-propanol 1198.07
    1-methoxy-2-propyl acetate 757.95
    2-(2-methoxypropoxy) propanol 765.86
    mesitylene 339.46
    ε-caprolactone 1624.19
    p-cymene 373.12
    epichlorohydrin 1553.81
    1,1,1-trichloroethane 1994.12
    2-aminoethanol 904.33
    morpholine-4-carbaldehyde 1400.62
    sulfolane 1789.03
    2,2,4-trimethylpentane 267.16
    2-methyltetrahydrofuran 1849.12
    n-hexyl acetate 1224.0
    isooctane 203.33
    2-(2-butoxyethoxy)ethanol 1017.12
    sec-butyl acetate 529.63
    tert-butyl acetate 838.48
    decalin 336.01
    glycerin 911.06
    diglyme 1407.24
    acrylic acid 1301.37
    isopropyl myristate 467.26
    n-butyric acid 2016.22
    acetyl acetate 660.18
    di(2-ethylhexyl) phthalate 439.41
    ethyl propionate 505.11
    nitromethane 1721.12
    1,2-diethoxyethane 700.93
    benzonitrile 881.9
    trioctyl phosphate 360.99
    1-bromopropane 1111.4
    gamma-valerolactone 1943.42
    n-decanol 566.67
    triethyl phosphate 348.64
    4-methyl-2-pentanol 750.02
    propionitrile 943.04
    vinylene carbonate 1076.92
    1,1,2-trichlorotrifluoroethane 1709.37
    DMS 612.98
    cumene 383.79
    2-octanol 657.67
    2-hexanone 840.43
    octyl acetate 609.63
    limonene 585.87
    1,2-dimethoxyethane 1328.37
    ethyl orthosilicate 360.2
    tributyl phosphate 435.17
    diacetone alcohol 978.25
    N,N-dimethylaniline 527.21
    acrylonitrile 939.75
    aniline 684.03
    1,3-propanediol 1243.55
    bromobenzene 841.29
    dibromomethane 1672.09
    1,1,2,2-tetrachloroethane 2916.81
    2-methyl-cyclohexyl acetate 681.5
    tetrabutyl urea 520.45
    diisobutyl methanol 582.46
    2-phenylethanol 773.94
    styrene 496.07
    dioctyl adipate 581.51
    dimethyl sulfate 469.75
    ethyl butyrate 613.9
    methyl lactate 511.41
    butyl lactate 700.17
    diethyl carbonate 460.84
    propanediol butyl ether 1134.29
    triethyl orthoformate 530.92
    p-tert-butyltoluene 373.63
    methyl 4-tert-butylbenzoate 705.06
    morpholine 1857.18
    tert-butylamine 1697.77
    n-dodecanol 436.5
    dimethoxymethane 698.3
    ethylene carbonate 968.84
    cyrene 610.14
    2-ethoxyethyl acetate 619.86
    2-ethylhexyl acetate 845.76
    1,2,4-trichlorobenzene 1015.27
    4-methylpyridine 1319.2
    dibutyl ether 779.78
    2,6-dimethyl-4-heptanol 582.46
    DEF 947.87
    dimethyl isosorbide 966.62
    tetrachloroethylene 1886.64
    eugenol 708.87
    triacetin 800.04
    span 80 956.04
    1,4-butanediol 556.72
    1,1-dichloroethane 1839.07
    2-methyl-1-pentanol 1016.37
    methyl formate 625.28
    2-methyl-1-butanol 1330.27
    n-decane 211.06
    butyronitrile 1212.1
    3,7-dimethyl-1-octanol 869.94
    1-chlorooctane 607.8
    1-chlorotetradecane 260.73
    n-nonane 225.58
    undecane 157.59
    tert-butylcyclohexane 339.87
    cyclooctane 252.73
    cyclopentanol 1709.18
    tetrahydropyran 2008.35
    tert-amyl methyl ether 1055.91
    2,5,8-trioxanonane 937.83
    1-hexene 1160.35
    2-isopropoxyethanol 680.75
    2,2,2-trifluoroethanol 811.48
    methyl butyrate 780.34

    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
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 1.0%
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 0.17%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.15%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 0.1%