Isobutyl formate

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  • Identifiers

    CAS number
    542-55-2

    Molecular formula
    C5H10O2

    SMILES
    CC(C)COC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 955.0

  • Odor profile

    Fruity 96.42%
    Ethereal 81.11%
    Sweet 70.19%
    Rummy 58.49%
    Green 57.69%
    Apple 55.65%
    Banana 49.26%
    Winey 47.33%
    Fresh 46.4%
    Pineapple 41.89%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.41 (neutral)

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -95 °C

    Boiling point

    • 97.00 to 99.00 °C. @ 760.00 mm Hg

    Flash point est.
    4.17 ˚C

    Flash point expt.

    • less than 70 °F (NFPA, 2010)

    Solubility expt.

    • 10.2 mg/mL at 25 °C
    • miscible with alcohol, ether; soluble in organic solvents; slightly soluble in water

  • Synonyms

    • ISOBUTYL FORMATE
    • 542-55-2
    • 2-Methylpropyl formate
    • Formic acid, 2-methylpropyl ester
    • Tetryl formate
    • Isobutyl methanoate
    • Formic acid, isobutyl ester
    • Iso-butyl formate
    • 2-Methyl-1-propyl formate
    • Isobutyl methanote
    • Isobutyl formate (natural)
    • FEMA No. 2197
    • NSC 6968
    • Isobutylester kyseliny mravenci
    • UNII-6OCL1KXH0Q
    • 6OCL1KXH0Q
    • EINECS 208-818-1
    • UN2393
    • BRN 1738888
    • AI3-24240
    • Isobutyl formate, 8CI
    • NSC-6968
    • Formic Acid Isobutyl Ester
    • 2-Methylpropyl formate, 9CI
    • ISOBUTYL FORMATE [MI]
    • ISOBUTYL FORMATE [FCC]
    • ISOBUTYL FORMATE [FHFI]
    • DTXSID7060257
    • FEMA 2197
    • 4-02-00-00029 (Beilstein Handbook Reference)
    • UN 2393
    • Isobutylester kyseliny mravenci [Czech]
    • MFCD00003293
    • 2Methylpropyl formate
    • 2-methylpropyl ormate
    • 2Methyl1propyl formate
    • Isobutyl formate, 97%
    • 2-Methylpropyl formic acid
    • Isobutyl formate [UN2393] [Flammable liquid]
    • SCHEMBL25812
    • WLN: VHO1Y1&1
    • DTXCID1041631
    • Formic acid, 2methylpropyl ester
    • Isobutyl formate, >=95%, FG
    • NSC6968
    • CHEBI:173348
    • AKOS015903490
    • AS-87370
    • DB-052524
    • F0055
    • NS00012676
    • Isobutyl formate [UN2393] [Flammable liquid]
    • Q6085377
    • 208-818-1

  • Applications

    Isobutyl formate (CAS 542-55-2) is a fruity-odor ester used as a flavoring agent in foods and beverages (fruity notes), a fragrance ingredient in perfumes and personal care; a fast-evaporating solvent for nitrocellulose, resins, varnishes, coatings, printing inks, and adhesives, improving solvency, viscosity reduction, flow/leveling, and drying speed in coating and printing systems; a carrier/modifier for scents in cleaners and deodorizing products; an extraction solvent and light-duty industrial cleaner; and an intermediate in organic synthesis and an inert solvent in certain agrochemical formulations, valued for rapid evaporation, pleasant odor, and good compatibility with common organic solvents; handle with care due to flammability and solvent vapors.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 341.86
    methanol 571.33
    isopropanol 197.72
    water 5.14
    ethyl acetate 107.18
    n-propanol 193.01
    acetone 170.42
    n-butanol 191.93
    acetonitrile 120.22
    DMF 264.43
    toluene 41.82
    isobutanol 129.53
    1,4-dioxane 197.73
    methyl acetate 126.27
    THF 264.13
    2-butanone 125.91
    n-pentanol 121.13
    sec-butanol 148.3
    n-hexane 22.43
    ethylene glycol 154.84
    NMP 229.56
    cyclohexane 24.91
    DMSO 217.34
    n-butyl acetate 159.95
    n-octanol 92.52
    chloroform 335.46
    n-propyl acetate 85.39
    acetic acid 432.91
    dichloromethane 278.26
    cyclohexanone 171.59
    propylene glycol 146.39
    isopropyl acetate 70.82
    DMAc 178.4
    2-ethoxyethanol 181.24
    isopentanol 146.06
    n-heptane 23.59
    ethyl formate 115.39
    1,2-dichloroethane 161.61
    n-hexanol 202.67
    2-methoxyethanol 343.07
    isobutyl acetate 62.6
    tetrachloromethane 66.02
    n-pentyl acetate 81.74
    transcutol 529.99
    n-heptanol 83.5
    ethylbenzene 37.23
    MIBK 77.83
    2-propoxyethanol 284.7
    tert-butanol 226.11
    MTBE 129.23
    2-butoxyethanol 157.21
    propionic acid 200.32
    o-xylene 41.74
    formic acid 231.7
    diethyl ether 97.41
    m-xylene 42.37
    p-xylene 47.19
    chlorobenzene 85.34
    dimethyl carbonate 45.44
    n-octane 9.63
    formamide 154.31
    cyclopentanone 198.86
    2-pentanone 108.05
    anisole 90.09
    cyclopentyl methyl ether 109.72
    gamma-butyrolactone 227.62
    1-methoxy-2-propanol 229.46
    pyridine 146.15
    3-pentanone 70.37
    furfural 257.57
    n-dodecane 9.52
    diethylene glycol 252.4
    diisopropyl ether 33.55
    tert-amyl alcohol 179.44
    acetylacetone 117.99
    n-hexadecane 10.39
    acetophenone 95.97
    methyl propionate 87.71
    isopentyl acetate 143.81
    trichloroethylene 342.09
    n-nonanol 77.17
    cyclohexanol 126.9
    benzyl alcohol 89.98
    2-ethylhexanol 110.44
    isooctanol 63.59
    dipropyl ether 87.7
    1,2-dichlorobenzene 94.53
    ethyl lactate 74.76
    propylene carbonate 162.29
    n-methylformamide 167.07
    2-pentanol 112.01
    n-pentane 21.9
    1-propoxy-2-propanol 208.22
    1-methoxy-2-propyl acetate 141.3
    2-(2-methoxypropoxy) propanol 170.25
    mesitylene 33.13
    ε-caprolactone 168.01
    p-cymene 48.26
    epichlorohydrin 231.21
    1,1,1-trichloroethane 161.42
    2-aminoethanol 209.77
    morpholine-4-carbaldehyde 255.86
    sulfolane 266.66
    2,2,4-trimethylpentane 15.96
    2-methyltetrahydrofuran 184.58
    n-hexyl acetate 132.58
    isooctane 12.62
    2-(2-butoxyethoxy)ethanol 209.34
    sec-butyl acetate 60.4
    tert-butyl acetate 97.3
    decalin 18.02
    glycerin 192.77
    diglyme 318.79
    acrylic acid 213.85
    isopropyl myristate 55.24
    n-butyric acid 236.97
    acetyl acetate 83.64
    di(2-ethylhexyl) phthalate 71.38
    ethyl propionate 67.15
    nitromethane 315.29
    1,2-diethoxyethane 134.97
    benzonitrile 106.13
    trioctyl phosphate 53.4
    1-bromopropane 99.79
    gamma-valerolactone 265.95
    n-decanol 58.42
    triethyl phosphate 60.26
    4-methyl-2-pentanol 70.09
    propionitrile 108.12
    vinylene carbonate 152.25
    1,1,2-trichlorotrifluoroethane 273.6
    DMS 95.4
    cumene 34.85
    2-octanol 55.01
    2-hexanone 91.3
    octyl acetate 74.05
    limonene 71.59
    1,2-dimethoxyethane 229.72
    ethyl orthosilicate 61.8
    tributyl phosphate 62.67
    diacetone alcohol 157.16
    N,N-dimethylaniline 69.8
    acrylonitrile 142.32
    aniline 76.17
    1,3-propanediol 234.42
    bromobenzene 77.32
    dibromomethane 182.28
    1,1,2,2-tetrachloroethane 264.53
    2-methyl-cyclohexyl acetate 97.83
    tetrabutyl urea 79.73
    diisobutyl methanol 70.76
    2-phenylethanol 116.79
    styrene 45.77
    dioctyl adipate 90.17
    dimethyl sulfate 75.58
    ethyl butyrate 100.94
    methyl lactate 92.24
    butyl lactate 96.85
    diethyl carbonate 75.95
    propanediol butyl ether 188.19
    triethyl orthoformate 80.75
    p-tert-butyltoluene 51.11
    methyl 4-tert-butylbenzoate 113.65
    morpholine 239.97
    tert-butylamine 153.9
    n-dodecanol 46.81
    dimethoxymethane 135.04
    ethylene carbonate 111.04
    cyrene 127.56
    2-ethoxyethyl acetate 111.49
    2-ethylhexyl acetate 105.53
    1,2,4-trichlorobenzene 117.01
    4-methylpyridine 128.92
    dibutyl ether 72.47
    2,6-dimethyl-4-heptanol 70.76
    DEF 133.03
    dimethyl isosorbide 223.52
    tetrachloroethylene 192.51
    eugenol 133.15
    triacetin 124.68
    span 80 161.72
    1,4-butanediol 105.36
    1,1-dichloroethane 163.75
    2-methyl-1-pentanol 105.36
    methyl formate 130.4
    2-methyl-1-butanol 130.93
    n-decane 14.24
    butyronitrile 131.14
    3,7-dimethyl-1-octanol 98.18
    1-chlorooctane 52.34
    1-chlorotetradecane 24.81
    n-nonane 13.71
    undecane 11.3
    tert-butylcyclohexane 19.72
    cyclooctane 10.14
    cyclopentanol 155.07
    tetrahydropyran 163.92
    tert-amyl methyl ether 102.05
    2,5,8-trioxanonane 233.06
    1-hexene 60.42
    2-isopropoxyethanol 128.31
    2,2,2-trifluoroethanol 132.47
    methyl butyrate 101.96

    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
Basil (Italy) 2 var. hispidum Ocimum basilicum L. cultivar hispidum (Lam.) Chiov., fam. Lamiaceae 0.06%
Basil, var. hispidum (Somalia) Ocimum basilicum L. cultivar hispidum, fam. Lamiaceae (Labiatae) 0.06%