Isobutyl isobutyrate

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  • Identifiers

    CAS number
    97-85-8

    Molecular formula
    C8H16O2

    SMILES
    CC(C)COC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 921.0
    • Carbowax: 1089.5

  • Odor profile

    Fruity 97.97%
    Sweet 80.88%
    Apple 68.02%
    Tropical 68.0%
    Pineapple 67.83%
    Banana 59.68%
    Ethereal 58.96%
    Green 44.95%
    Ripe 44.94%
    Rummy 44.07%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.16 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -113.3 °F (USCG, 1999)
    • -80.66 °C
    • -81 °C
    • -113.3 °F

    Boiling point

    • 299.7 °F at 760 mmHg (USCG, 1999)
    • 148.6 °C
    • 148.60 °C. @ 760.00 mm Hg
    • 299.7 °F

    Flash point est.
    40.18 ˚C

    Flash point expt.

    • 99 °F (USCG, 1999)
    • 101 °F (38 °C) (CLOSED CUP)
    • 99 °F

    Solubility expt.

    • 0.5 G PER 100 ML WATER
    • SOL IN ALC ETHER AND ACETONE
    • SOL IN MOST ORGANIC SOLVENTS
    • Water solubility of 1000 mg/l at 20 °C.
    • 1 mg/mL at 20 °C
    • soluble in organic solvents; insoluble in water

  • Synonyms

    • Isobutyl isobutyrate
    • 97-85-8
    • 2-Methylpropyl 2-methylpropanoate
    • Isobutyl isobutanoate
    • Isobutyl 2-methylpropanoate
    • 2-Methylpropyl 2-methylpropionate
    • Propanoic acid, 2-methyl-, 2-methylpropyl ester
    • 2-METHYLPROPYL ISOBUTYRATE
    • Isobutyric acid, isobutyl ester
    • FEMA Number 2189
    • Isobutylester kyseliny isomaselne
    • FEMA No. 2189
    • HSDB 5311
    • NSC 6538
    • EINECS 202-612-5
    • UN2528
    • 2-Methyl-1-propyl 2-methylpropanoate
    • UNII-Y495J99R5D
    • BRN 1701355
    • DTXSID6026612
    • iso-butyl iso-butyrate
    • AI3-06122
    • NSC-6538
    • Isobutyl ester of 2-methylpropanoic acid
    • WE(3:0(2Me)/3:0(2Me))
    • DTXCID906612
    • FEMA 2189
    • ISOBUTYL ISOBUTYRATE [MI]
    • Y495J99R5D
    • ISOBUTYL ISOBUTYRATE [FHFI]
    • 4-02-00-00847 (Beilstein Handbook Reference)
    • ISOBUTYL ISOBUTYRATE [USP-RS]
    • UN 2528
    • 2-METHYLPROPYL ISOBUTYRATE [HSDB]
    • 2-METHYLPROPIONIC ACID ISOBUTYL ESTER
    • ISOBUTYL ISOBUTYRATE (USP-RS)
    • Isobutylisobutyrate
    • Isobutyl isobutyrate (natural)
    • ISOBUTYL ISOBUTYRATE, (FLAMMABLE LIQUID)
    • ISOBUTYL ISOBUTYRATE, [FLAMMABLE LIQUID]
    • Isobutylester kyseliny isomaselne [Czech]
    • MFCD00008916
    • Isobutyl isobutyric acid
    • 2Methylpropyl isobutyrate
    • 2-Methylpropanoic acid 2-methylpropyl ester
    • Isobutyl 2methylpropanoate
    • SCHEMBL41548
    • Isobutyl isobutyrate [UN2528] [Flammable liquid]
    • Isobutyric Acid Isobutyl Ester
    • 2Methylpropyl 2methylpropanoate
    • 2Methylpropyl 2methylpropionate
    • Isobutyl isobutyrate, >=97%
    • Isobutyl isobutyrate, >=98%
    • 2Methyl1propyl 2methylpropanoate
    • CHEMBL3188433
    • NSC6538
    • CHEBI:179934
    • Tox21_201573
    • LMFA07010566
    • 2-Methylpropyl 2-methylpropionic acid
    • AKOS015837515
    • Isobutyl isobutyrate, natural, >=97%
    • CAS-97-85-8
    • NCGC00249072-01
    • NCGC00259122-01
    • WLN: 1Y1 & VO1Y1 & 1
    • I0316
    • NS00009910
    • Propanoic acid, 2methyl, 2methylpropyl ester
    • Isobutyl isobutyrate [UN2528] [Flammable liquid]
    • Q26841351
    • Isobutyl isobutyrate, United States Pharmacopeia (USP) Reference Standard
    • 202-612-5

  • Applications

    Isobutyl isobutyrate (CAS 97-85-8) is a medium-boiling fruity ester employed as an efficient solvent for automotive and wood coatings, inks, varnishes, adhesives, nail polish and industrial cleaners; it also functions as a flavour and fragrance ingredient delivering subtle banana-pineapple notes to beverages, confectionery, dairy products and tobacco, and is used as a diluent for unsaturated polyester resins, a plasticizer component, an extraction agent for pharmaceutical and agrochemical processes, and a versatile intermediate in fine-chemical synthesis.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1033.44
    methanol 1096.74
    isopropanol 871.42
    water 4.37
    ethyl acetate 422.43
    n-propanol 822.46
    acetone 615.59
    n-butanol 882.64
    acetonitrile 626.02
    DMF 660.56
    toluene 397.94
    isobutanol 712.47
    1,4-dioxane 831.57
    methyl acetate 449.28
    THF 1055.52
    2-butanone 660.57
    n-pentanol 745.65
    sec-butanol 966.92
    n-hexane 295.34
    ethylene glycol 172.23
    NMP 701.78
    cyclohexane 306.21
    DMSO 492.76
    n-butyl acetate 813.0
    n-octanol 625.0
    chloroform 2374.98
    n-propyl acetate 461.27
    acetic acid 795.69
    dichloromethane 1666.94
    cyclohexanone 909.87
    propylene glycol 319.63
    isopropyl acetate 314.13
    DMAc 659.98
    2-ethoxyethanol 616.36
    isopentanol 796.08
    n-heptane 231.31
    ethyl formate 511.66
    1,2-dichloroethane 766.44
    n-hexanol 926.85
    2-methoxyethanol 822.42
    isobutyl acetate 335.91
    tetrachloromethane 450.22
    n-pentyl acetate 505.7
    transcutol 1083.84
    n-heptanol 566.12
    ethylbenzene 373.34
    MIBK 361.85
    2-propoxyethanol 771.13
    tert-butanol 975.29
    MTBE 727.24
    2-butoxyethanol 638.9
    propionic acid 556.39
    o-xylene 318.02
    formic acid 303.77
    diethyl ether 504.58
    m-xylene 297.96
    p-xylene 547.92
    chlorobenzene 555.57
    dimethyl carbonate 124.07
    n-octane 117.06
    formamide 301.46
    cyclopentanone 847.72
    2-pentanone 515.12
    anisole 522.03
    cyclopentyl methyl ether 502.78
    gamma-butyrolactone 808.07
    1-methoxy-2-propanol 601.11
    pyridine 824.86
    3-pentanone 354.77
    furfural 938.01
    n-dodecane 97.08
    diethylene glycol 452.13
    diisopropyl ether 200.73
    tert-amyl alcohol 994.29
    acetylacetone 400.04
    n-hexadecane 102.62
    acetophenone 520.39
    methyl propionate 310.25
    isopentyl acetate 785.82
    trichloroethylene 1491.55
    n-nonanol 511.51
    cyclohexanol 748.58
    benzyl alcohol 509.87
    2-ethylhexanol 701.97
    isooctanol 456.01
    dipropyl ether 460.02
    1,2-dichlorobenzene 514.73
    ethyl lactate 244.87
    propylene carbonate 662.06
    n-methylformamide 423.84
    2-pentanol 658.77
    n-pentane 217.21
    1-propoxy-2-propanol 702.98
    1-methoxy-2-propyl acetate 425.96
    2-(2-methoxypropoxy) propanol 494.64
    mesitylene 208.63
    ε-caprolactone 801.86
    p-cymene 340.3
    epichlorohydrin 969.4
    1,1,1-trichloroethane 952.19
    2-aminoethanol 399.59
    morpholine-4-carbaldehyde 726.21
    sulfolane 764.08
    2,2,4-trimethylpentane 143.14
    2-methyltetrahydrofuran 991.01
    n-hexyl acetate 718.56
    isooctane 103.09
    2-(2-butoxyethoxy)ethanol 629.84
    sec-butyl acetate 327.09
    tert-butyl acetate 361.88
    decalin 179.26
    glycerin 326.14
    diglyme 926.03
    acrylic acid 472.18
    isopropyl myristate 299.69
    n-butyric acid 841.37
    acetyl acetate 269.82
    di(2-ethylhexyl) phthalate 301.64
    ethyl propionate 331.25
    nitromethane 727.57
    1,2-diethoxyethane 521.63
    benzonitrile 738.38
    trioctyl phosphate 256.11
    1-bromopropane 727.8
    gamma-valerolactone 980.89
    n-decanol 373.57
    triethyl phosphate 242.93
    4-methyl-2-pentanol 394.09
    propionitrile 598.71
    vinylene carbonate 618.92
    1,1,2-trichlorotrifluoroethane 759.88
    DMS 295.65
    cumene 299.71
    2-octanol 460.36
    2-hexanone 596.71
    octyl acetate 417.34
    limonene 464.69
    1,2-dimethoxyethane 973.86
    ethyl orthosilicate 250.84
    tributyl phosphate 286.23
    diacetone alcohol 453.74
    N,N-dimethylaniline 401.46
    acrylonitrile 620.56
    aniline 440.93
    1,3-propanediol 616.19
    bromobenzene 584.27
    dibromomethane 1267.55
    1,1,2,2-tetrachloroethane 1364.8
    2-methyl-cyclohexyl acetate 494.65
    tetrabutyl urea 345.65
    diisobutyl methanol 350.14
    2-phenylethanol 550.99
    styrene 418.56
    dioctyl adipate 423.64
    dimethyl sulfate 171.98
    ethyl butyrate 502.82
    methyl lactate 215.87
    butyl lactate 433.3
    diethyl carbonate 354.42
    propanediol butyl ether 595.55
    triethyl orthoformate 354.91
    p-tert-butyltoluene 308.03
    methyl 4-tert-butylbenzoate 458.13
    morpholine 981.35
    tert-butylamine 807.35
    n-dodecanol 290.38
    dimethoxymethane 355.63
    ethylene carbonate 489.8
    cyrene 403.43
    2-ethoxyethyl acetate 433.24
    2-ethylhexyl acetate 646.43
    1,2,4-trichlorobenzene 599.14
    4-methylpyridine 922.61
    dibutyl ether 523.44
    2,6-dimethyl-4-heptanol 350.14
    DEF 524.98
    dimethyl isosorbide 666.52
    tetrachloroethylene 892.45
    eugenol 495.65
    triacetin 441.93
    span 80 569.65
    1,4-butanediol 341.87
    1,1-dichloroethane 1012.14
    2-methyl-1-pentanol 745.24
    methyl formate 326.41
    2-methyl-1-butanol 773.65
    n-decane 149.46
    butyronitrile 822.56
    3,7-dimethyl-1-octanol 556.82
    1-chlorooctane 397.49
    1-chlorotetradecane 183.04
    n-nonane 158.86
    undecane 113.96
    tert-butylcyclohexane 193.04
    cyclooctane 113.89
    cyclopentanol 723.65
    tetrahydropyran 958.74
    tert-amyl methyl ether 578.28
    2,5,8-trioxanonane 647.45
    1-hexene 633.67
    2-isopropoxyethanol 476.42
    2,2,2-trifluoroethanol 237.72
    methyl butyrate 567.62

    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) 0.7%
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 14.0%
Myrtle leaf (Morocco) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Myrtle leaf, cultivated (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 2.24%
Myrtle leaf, wildgrowing (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.45%
Roman chamomile (Italy) 3 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 3.7%
Roman chamomile (Italy) 2 (headspace) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 12.7%
Hop (Neomexicanus cultivar) (USA) 8007-04-3 Humulus lupulus L., var. neomeaxicanus Nels. & Cockerell, fam. Cannabaceae 0.38%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 4.91%
Myrtle leaf (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.45%
Myrtle flower (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.09%
Myrtle unripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.19%
Myrtle ripe fruits (Spain) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.04%
Myrtle leaf (Morocco) 3 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.27%
Myrtle leaf (Albania) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 1.12%
Myrtle leaf (Morocco) 4 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.28%
Myrtle leaf (Tunisia) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.36%
Myrtle leaf (Yugoslavia) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 1.06%
Myrtle leaf (Lebanon) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.65%
Myrtle leaf (France) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.47%
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 1.86%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 26.89%
Myrtle leaf (Iran) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.53%
Myrtle leaf (France) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.7%
Myrtle leaf (France) 3 8008-46-6 Myrtus communis L., fam. Myrtaceae 1.9%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.75%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.77%
Roman chamomile 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 6.6%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 4.6%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.5%
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 0.3%
Eucalyptus botryoides (Rwanda) Eucalyptus botyroides Sm., fam. Myrtaceae 0.03%
Eucalyptus citriodora (Rwanda) 8008-48-4 Eucalyptus citriodora Hook. f., fam. Myrtaceae 0.16%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.01%
Callistemon citrinus leaf Callistemon citrinus (Curtis) Sheels (C. lanceolatus DC.), fam. Myrtaceae 0.1%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.55%
Myrtle leaf (Croatia) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.4%
Lavender (Ukraine) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.01%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%