Isobutyl propionate

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  • Identifiers

    CAS number
    540-42-1

    Molecular formula
    C7H14O2

    SMILES
    CCC(=O)OCC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1078.0

  • Odor profile

    Fruity 98.33%
    Sweet 86.18%
    Ethereal 71.51%
    Pineapple 71.06%
    Apple 66.97%
    Banana 66.26%
    Tropical 58.64%
    Rummy 55.77%
    Pear 46.23%
    Ripe 45.25%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -71.4 °C

    Boiling point

    • 66.00 to 67.00 °C. @ 60.00 mm Hg

    Flash point est.
    33.03 ˚C

    Solubility expt.

    • 1700 mg/L @ 25 °C (exp)
    • miscible with alcohol; soluble in most organic solvents; insoluble in water

  • Synonyms

    • Isobutyl propionate
    • 540-42-1
    • Isobutyl propanoate
    • 2-METHYLPROPYL PROPANOATE
    • Propanoic acid, 2-methylpropyl ester
    • Propionic Acid Isobutyl Ester
    • 2-Methylpropyl propionate
    • Propionic acid, isobutyl ester
    • FEMA No. 2212
    • 2-Methyl-1-propyl propanoate
    • Isobutyl propionate (natural)
    • NSC 8450
    • EINECS 208-746-0
    • UNII-8Q382JSY9T
    • BRN 1745554
    • 8Q382JSY9T
    • AI3-28238
    • iso-Butyl n-propionate
    • NSC-8450
    • WE(3:0(2Me)/3:0)
    • DTXSID8060240
    • Isobutyl ester of propanoic acid
    • ISOBUTYL PROPIONATE [MI]
    • FEMA 2212
    • ISOBUTYL PROPIONATE [FHFI]
    • UN 2394
    • UN2394
    • isobutylpropionat
    • Propanoic acid 2-methylpropyl ester
    • MFCD00009307
    • Isobutyl propionate, 98%
    • Isobutyl propionate [UN2394] [Flammable liquid]
    • 2-Methylpropyl propanoic acid
    • 2-Methylpropyl propionic acid
    • SCHEMBL124736
    • DTXCID0041565
    • WLN: 2VO1Y1&1
    • CHEBI:88813
    • NSC8450
    • Isobutyl propionate, >=98%, FG
    • LMFA07010567
    • AKOS015895155
    • LS-13343
    • NS00012687
    • P0506
    • Isobutyl propionate [UN2394] [Flammable liquid]
    • Q27160785
    • 208-746-0

  • Applications

    Isobutyl propionate (CAS 540-42-1) is a fruity-smelling liquid ester widely used as a medium-evaporation-rate solvent for automotive refinishes, wood coatings, printing inks, nitrocellulose, acrylic and polyurethane lacquers, where it lowers viscosity, improves flow and leveling, and shortens drying time; in adhesive and leather-finishing formulations it enhances wetting and bond strength; in electronics cleaning and metal degreasing it serves as a low-toxicity, low-residue rinse solvent; beyond solvent use it functions as a fruit-wine flavor carrier in foods, beverages, perfumes and cosmetics, and as an intermediate in the manufacture of pharmaceuticals and agrochemicals owing to its chemical stability and broad miscibility with common organic solvents.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 970.01
    methanol 1129.07
    isopropanol 847.74
    water 3.74
    ethyl acetate 376.84
    n-propanol 728.61
    acetone 655.83
    n-butanol 749.58
    acetonitrile 612.47
    DMF 770.75
    toluene 317.78
    isobutanol 612.33
    1,4-dioxane 752.04
    methyl acetate 437.52
    THF 925.35
    2-butanone 595.09
    n-pentanol 620.6
    sec-butanol 849.71
    n-hexane 207.94
    ethylene glycol 193.0
    NMP 705.68
    cyclohexane 213.55
    DMSO 610.06
    n-butyl acetate 666.15
    n-octanol 537.38
    chloroform 2075.58
    n-propyl acetate 386.16
    acetic acid 774.47
    dichloromethane 1585.39
    cyclohexanone 837.01
    propylene glycol 341.11
    isopropyl acetate 283.74
    DMAc 731.46
    2-ethoxyethanol 564.49
    isopentanol 685.53
    n-heptane 163.15
    ethyl formate 447.76
    1,2-dichloroethane 723.88
    n-hexanol 785.81
    2-methoxyethanol 771.53
    isobutyl acetate 282.5
    tetrachloromethane 347.37
    n-pentyl acetate 431.45
    transcutol 1019.08
    n-heptanol 455.87
    ethylbenzene 303.95
    MIBK 330.8
    2-propoxyethanol 713.22
    tert-butanol 962.59
    MTBE 657.37
    2-butoxyethanol 544.93
    propionic acid 535.57
    o-xylene 271.11
    formic acid 258.6
    diethyl ether 438.45
    m-xylene 243.31
    p-xylene 436.22
    chlorobenzene 497.74
    dimethyl carbonate 118.57
    n-octane 82.3
    formamide 250.77
    cyclopentanone 805.54
    2-pentanone 470.42
    anisole 458.1
    cyclopentyl methyl ether 437.64
    gamma-butyrolactone 748.64
    1-methoxy-2-propanol 588.04
    pyridine 744.82
    3-pentanone 320.06
    furfural 892.83
    n-dodecane 77.91
    diethylene glycol 448.23
    diisopropyl ether 163.74
    tert-amyl alcohol 912.65
    acetylacetone 394.19
    n-hexadecane 83.06
    acetophenone 468.74
    methyl propionate 295.91
    isopentyl acetate 641.45
    trichloroethylene 1447.75
    n-nonanol 432.15
    cyclohexanol 627.12
    benzyl alcohol 454.24
    2-ethylhexanol 572.21
    isooctanol 369.26
    dipropyl ether 389.58
    1,2-dichlorobenzene 468.43
    ethyl lactate 221.27
    propylene carbonate 595.8
    n-methylformamide 427.32
    2-pentanol 547.35
    n-pentane 158.78
    1-propoxy-2-propanol 621.15
    1-methoxy-2-propyl acetate 385.36
    2-(2-methoxypropoxy) propanol 482.48
    mesitylene 173.15
    ε-caprolactone 704.09
    p-cymene 264.68
    epichlorohydrin 882.51
    1,1,1-trichloroethane 861.33
    2-aminoethanol 390.97
    morpholine-4-carbaldehyde 700.78
    sulfolane 812.35
    2,2,4-trimethylpentane 110.9
    2-methyltetrahydrofuran 874.23
    n-hexyl acetate 634.11
    isooctane 78.22
    2-(2-butoxyethoxy)ethanol 573.48
    sec-butyl acetate 274.34
    tert-butyl acetate 325.56
    decalin 133.1
    glycerin 350.35
    diglyme 888.11
    acrylic acid 479.8
    isopropyl myristate 269.53
    n-butyric acid 738.53
    acetyl acetate 247.55
    di(2-ethylhexyl) phthalate 278.34
    ethyl propionate 282.39
    nitromethane 713.98
    1,2-diethoxyethane 477.4
    benzonitrile 692.34
    trioctyl phosphate 227.19
    1-bromopropane 646.36
    gamma-valerolactone 916.73
    n-decanol 314.03
    triethyl phosphate 212.08
    4-methyl-2-pentanol 337.41
    propionitrile 533.08
    vinylene carbonate 569.31
    1,1,2-trichlorotrifluoroethane 742.91
    DMS 294.72
    cumene 240.66
    2-octanol 368.91
    2-hexanone 524.26
    octyl acetate 365.47
    limonene 384.19
    1,2-dimethoxyethane 907.87
    ethyl orthosilicate 206.28
    tributyl phosphate 266.31
    diacetone alcohol 414.69
    N,N-dimethylaniline 362.62
    acrylonitrile 625.75
    aniline 383.31
    1,3-propanediol 538.85
    bromobenzene 520.13
    dibromomethane 1130.81
    1,1,2,2-tetrachloroethane 1280.66
    2-methyl-cyclohexyl acetate 403.19
    tetrabutyl urea 320.29
    diisobutyl methanol 292.29
    2-phenylethanol 467.08
    styrene 363.55
    dioctyl adipate 389.73
    dimethyl sulfate 186.29
    ethyl butyrate 425.35
    methyl lactate 212.02
    butyl lactate 371.44
    diethyl carbonate 298.14
    propanediol butyl ether 542.51
    triethyl orthoformate 286.74
    p-tert-butyltoluene 244.81
    methyl 4-tert-butylbenzoate 410.3
    morpholine 880.94
    tert-butylamine 739.04
    n-dodecanol 246.94
    dimethoxymethane 357.14
    ethylene carbonate 436.16
    cyrene 357.17
    2-ethoxyethyl acetate 394.16
    2-ethylhexyl acetate 508.57
    1,2,4-trichlorobenzene 564.24
    4-methylpyridine 845.4
    dibutyl ether 439.69
    2,6-dimethyl-4-heptanol 292.29
    DEF 513.54
    dimethyl isosorbide 596.56
    tetrachloroethylene 773.82
    eugenol 449.57
    triacetin 425.25
    span 80 515.67
    1,4-butanediol 319.4
    1,1-dichloroethane 958.46
    2-methyl-1-pentanol 620.66
    methyl formate 329.48
    2-methyl-1-butanol 639.92
    n-decane 116.89
    butyronitrile 724.05
    3,7-dimethyl-1-octanol 489.1
    1-chlorooctane 337.9
    1-chlorotetradecane 153.81
    n-nonane 119.41
    undecane 92.11
    tert-butylcyclohexane 146.43
    cyclooctane 74.73
    cyclopentanol 653.43
    tetrahydropyran 824.5
    tert-amyl methyl ether 498.37
    2,5,8-trioxanonane 628.91
    1-hexene 529.45
    2-isopropoxyethanol 434.65
    2,2,2-trifluoroethanol 215.25
    methyl butyrate 482.18

    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
St. John's wort (Italy) 1a oil 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 0.1%
St. John's wort (Italy) 1b headspace 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 0.05%