Propyl isobutyrate

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  • Identifiers

    CAS number
    644-49-5

    Molecular formula
    C7H14O2

    SMILES
    CCCOC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1044.0

  • Odor profile

    Fruity 98.47%
    Sweet 85.14%
    Pineapple 72.28%
    Apple 69.28%
    Ethereal 66.5%
    Tropical 66.18%
    Banana 62.46%
    Rummy 54.05%
    Green 48.55%
    Apricot 46.27%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 133.00 to 134.00 °C. @ 760.00 mm Hg

    Flash point est.
    30.5 ˚C

    Solubility expt.

    • soluble in organic solvents, alcohol; insoluble in water

  • Synonyms

    • PROPYL ISOBUTYRATE
    • 644-49-5
    • Propyl 2-methylpropanoate
    • Isobutyric acid n-propyl ester
    • Isobutyric acid, propyl ester
    • Propanoic acid, 2-methyl-, propyl ester
    • Propyl isobutanoate
    • n-Propyl isobutyrate
    • n-Propyl 2-methylpropanoate
    • FEMA No. 2936
    • UNII-Q0080Q3HHP
    • Propyl isobutyrate (natural)
    • Q0080Q3HHP
    • n-Propyl iso-butyrate
    • EINECS 211-417-4
    • NSC-406702
    • AI3-06018
    • PROPYL ISOBUTYRATE [FHFI]
    • DTXSID30214653
    • NSC 406702
    • n-Propyl-2-methylpropanoate
    • Isobutyric Acid Propyl Ester
    • MFCD00053781
    • Propyl 2-methylpropanoate #
    • SCHEMBL101436
    • CHEBI:89857
    • FEMA 2936
    • DTXCID60137144
    • Propyl isobutyrate, >=97%, FG
    • 2-methylpropanoic acid propyl ester
    • NSC406702
    • AKOS008948134
    • LS-13341
    • I0108
    • NS00022619
    • D91081
    • Q27162039
    • 211-417-4

  • Applications

    Propyl isobutyrate (CAS 644-49-5) is a light, fruity ester widely used as a flavor ingredient (adding soft apple-pear facets and refreshing fruity top notes in beverages, confectionery, baked goods and chewing gum) and as a fragrance component in perfumes, personal care and household products to brighten and boost diffusion of top notes; industrially, its medium volatility and good solvency for many organic resins make it a useful solvent/co-solvent for coatings, printing inks and adhesives (helping viscosity reduction, flow/leveling and dry time), a carrier for flavors in spray applications, and an intermediate for transesterification and the synthesis of specialized isobutyrate esters in organic chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2166.05
    methanol 2778.46
    isopropanol 1828.17
    water 7.82
    ethyl acetate 1083.53
    n-propanol 1652.24
    acetone 1723.77
    n-butanol 1653.31
    acetonitrile 1784.23
    DMF 1755.59
    toluene 770.83
    isobutanol 1388.92
    1,4-dioxane 1791.98
    methyl acetate 1152.34
    THF 2028.22
    2-butanone 1567.3
    n-pentanol 1431.53
    sec-butanol 1832.62
    n-hexane 553.92
    ethylene glycol 351.98
    NMP 1609.66
    cyclohexane 578.41
    DMSO 1351.36
    n-butyl acetate 1761.12
    n-octanol 1160.04
    chloroform 5030.81
    n-propyl acetate 1138.3
    acetic acid 1870.45
    dichloromethane 4395.89
    cyclohexanone 1987.42
    propylene glycol 565.82
    isopropyl acetate 706.59
    DMAc 1552.3
    2-ethoxyethanol 1355.23
    isopentanol 1462.06
    n-heptane 403.45
    ethyl formate 1230.02
    1,2-dichloroethane 2033.39
    n-hexanol 1525.49
    2-methoxyethanol 1743.28
    isobutyl acetate 712.83
    tetrachloromethane 1021.31
    n-pentyl acetate 1066.69
    transcutol 2301.03
    n-heptanol 954.31
    ethylbenzene 699.9
    MIBK 739.77
    2-propoxyethanol 1495.7
    tert-butanol 1989.68
    MTBE 1534.66
    2-butoxyethanol 1146.18
    propionic acid 1213.59
    o-xylene 616.38
    formic acid 646.96
    diethyl ether 1181.57
    m-xylene 551.44
    p-xylene 1065.38
    chlorobenzene 1316.17
    dimethyl carbonate 333.19
    n-octane 205.46
    formamide 731.41
    cyclopentanone 1831.33
    2-pentanone 1197.52
    anisole 1044.77
    cyclopentyl methyl ether 1038.46
    gamma-butyrolactone 1923.36
    1-methoxy-2-propanol 1216.08
    pyridine 1875.74
    3-pentanone 855.42
    furfural 2093.41
    n-dodecane 173.14
    diethylene glycol 875.69
    diisopropyl ether 413.56
    tert-amyl alcohol 1929.03
    acetylacetone 977.25
    n-hexadecane 187.28
    acetophenone 1066.71
    methyl propionate 803.81
    isopentyl acetate 1440.27
    trichloroethylene 3868.58
    n-nonanol 915.75
    cyclohexanol 1389.26
    benzyl alcohol 986.18
    2-ethylhexanol 1164.35
    isooctanol 775.71
    dipropyl ether 939.68
    1,2-dichlorobenzene 1216.61
    ethyl lactate 477.55
    propylene carbonate 1381.65
    n-methylformamide 1094.31
    2-pentanol 1215.01
    n-pentane 409.66
    1-propoxy-2-propanol 1251.45
    1-methoxy-2-propyl acetate 832.48
    2-(2-methoxypropoxy) propanol 855.34
    mesitylene 396.3
    ε-caprolactone 1696.14
    p-cymene 576.57
    epichlorohydrin 2233.56
    1,1,1-trichloroethane 2299.82
    2-aminoethanol 759.83
    morpholine-4-carbaldehyde 1597.79
    sulfolane 1830.02
    2,2,4-trimethylpentane 258.6
    2-methyltetrahydrofuran 2009.37
    n-hexyl acetate 1527.66
    isooctane 178.24
    2-(2-butoxyethoxy)ethanol 1110.28
    sec-butyl acetate 693.92
    tert-butyl acetate 772.31
    decalin 314.6
    glycerin 591.69
    diglyme 1903.71
    acrylic acid 1097.04
    isopropyl myristate 573.33
    n-butyric acid 1709.96
    acetyl acetate 691.35
    di(2-ethylhexyl) phthalate 515.51
    ethyl propionate 803.33
    nitromethane 2013.0
    1,2-diethoxyethane 1217.12
    benzonitrile 1649.91
    trioctyl phosphate 455.22
    1-bromopropane 1602.48
    gamma-valerolactone 2108.31
    n-decanol 647.22
    triethyl phosphate 464.02
    4-methyl-2-pentanol 693.71
    propionitrile 1413.76
    vinylene carbonate 1405.33
    1,1,2-trichlorotrifluoroethane 1591.43
    DMS 701.1
    cumene 540.77
    2-octanol 831.6
    2-hexanone 1342.49
    octyl acetate 778.65
    limonene 813.63
    1,2-dimethoxyethane 2212.83
    ethyl orthosilicate 453.22
    tributyl phosphate 547.47
    diacetone alcohol 845.18
    N,N-dimethylaniline 782.24
    acrylonitrile 1654.28
    aniline 893.46
    1,3-propanediol 1147.27
    bromobenzene 1424.19
    dibromomethane 3022.86
    1,1,2,2-tetrachloroethane 3093.71
    2-methyl-cyclohexyl acetate 879.28
    tetrabutyl urea 645.81
    diisobutyl methanol 585.18
    2-phenylethanol 951.85
    styrene 865.99
    dioctyl adipate 788.36
    dimethyl sulfate 465.49
    ethyl butyrate 1117.11
    methyl lactate 442.4
    butyl lactate 787.16
    diethyl carbonate 774.19
    propanediol butyl ether 1002.82
    triethyl orthoformate 673.79
    p-tert-butyltoluene 512.08
    methyl 4-tert-butylbenzoate 812.84
    morpholine 2018.69
    tert-butylamine 1558.44
    n-dodecanol 494.72
    dimethoxymethane 901.9
    ethylene carbonate 1092.19
    cyrene 637.29
    2-ethoxyethyl acetate 924.59
    2-ethylhexyl acetate 1137.84
    1,2,4-trichlorobenzene 1342.68
    4-methylpyridine 2059.8
    dibutyl ether 1100.61
    2,6-dimethyl-4-heptanol 585.18
    DEF 1320.5
    dimethyl isosorbide 1145.02
    tetrachloroethylene 2124.59
    eugenol 871.69
    triacetin 901.41
    span 80 902.51
    1,4-butanediol 665.77
    1,1-dichloroethane 2396.22
    2-methyl-1-pentanol 1384.24
    methyl formate 898.22
    2-methyl-1-butanol 1435.74
    n-decane 277.45
    butyronitrile 1839.42
    3,7-dimethyl-1-octanol 991.42
    1-chlorooctane 814.67
    1-chlorotetradecane 326.98
    n-nonane 295.41
    undecane 209.76
    tert-butylcyclohexane 344.81
    cyclooctane 191.25
    cyclopentanol 1382.94
    tetrahydropyran 1959.3
    tert-amyl methyl ether 1168.37
    2,5,8-trioxanonane 1199.93
    1-hexene 1340.39
    2-isopropoxyethanol 962.23
    2,2,2-trifluoroethanol 513.28
    methyl butyrate 1351.05

    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) 0.06%
Clove leaf (Indonesia) 1 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison, fam. Myrtaceae 0.05%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.11%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 1.68%