Phenyl isobutyrate

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  • Identifiers

    CAS number
    20279-29-2

    Molecular formula
    C10H12O2

    SMILES
    CC(C)C(=O)OC1=CC=CC=C1

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 90.62%
    Floral 56.55%
    Honey 48.86%
    Sweet 40.62%
    Berry 40.16%
    Animal 39.67%
    Tropical 35.04%
    Green 34.77%
    Phenolic 31.62%
    Strawberry 30.36%

     

    Flavor
    Fruity 59.06%
    Sweet 46.96%
    Floral 45.23%
    Tropical 30.06%
    Berry 27.86%
    Musty 26.12%
    Strawberry 25.43%
    Herbal 24.56%
    Honey 24.55%
    Grape 24.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.55 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 85.14 ˚C est.

  • Synonyms

    • Phenyl isobutyrate
    • 20279-29-2
    • Phenyl 2-methylpropanoate
    • Isobutyric Acid Phenyl Ester
    • Propanoic acid, 2-methyl-, phenyl ester
    • phenyl 2-methylpropionate
    • Phenyl isobutanoate
    • Isobutyric acid, phenyl ester
    • DTXSID80334133
    • Propanoic acid, 2-methyl, phenyl ester
    • MFCD00157315
    • SCHEMBL514357
    • DTXCID90285223
    • 2-methyl-propionic acid phenyl ester
    • AKOS003042578
    • AS-64057
    • DB-243604
    • CS-0205060
    • I0482
    • D91164
    • 630-690-4

  • Applications

    Phenyl isobutyrate (CAS 20279-29-2) is primarily used as a fragrance ingredient, functioning as an odorant and potential fixative in perfumery and cosmetics. It also serves as a lightweight solvent and processing aid in certain cosmetic formulations and household products, helping dissolve and carry fragrance notes. In industrial manufacturing it may be used as a solvent or intermediate in chemical syntheses. Additionally, it may be explored as a plasticizer or polymer modifier in specialty polymers, depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1117.16
    methanol 1051.98
    isopropanol 1011.25
    water 3.37
    ethyl acetate 1279.8
    n-propanol 968.65
    acetone 2064.39
    n-butanol 988.74
    acetonitrile 1609.4
    DMF 2500.05
    toluene 624.69
    isobutanol 864.56
    1,4-dioxane 1402.61
    methyl acetate 1380.83
    THF 1513.94
    2-butanone 1798.19
    n-pentanol 813.23
    sec-butanol 1069.55
    n-hexane 207.01
    ethylene glycol 191.48
    NMP 1550.81
    cyclohexane 196.64
    DMSO 1316.27
    n-butyl acetate 1451.3
    n-octanol 702.06
    chloroform 3990.18
    n-propyl acetate 1136.27
    acetic acid 1151.85
    dichloromethane 3522.58
    cyclohexanone 1819.81
    propylene glycol 296.36
    isopropyl acetate 740.28
    DMAc 2000.32
    2-ethoxyethanol 883.65
    isopentanol 903.76
    n-heptane 119.19
    ethyl formate 1192.4
    1,2-dichloroethane 1914.3
    n-hexanol 807.59
    2-methoxyethanol 1127.97
    isobutyl acetate 628.81
    tetrachloromethane 387.86
    n-pentyl acetate 755.92
    transcutol 2061.37
    n-heptanol 500.97
    ethylbenzene 562.31
    MIBK 698.86
    2-propoxyethanol 936.78
    tert-butanol 1229.13
    MTBE 1144.01
    2-butoxyethanol 698.49
    propionic acid 922.98
    o-xylene 471.87
    formic acid 324.24
    diethyl ether 908.14
    m-xylene 441.34
    p-xylene 800.89
    chlorobenzene 1058.02
    dimethyl carbonate 496.33
    n-octane 87.1
    formamide 663.45
    cyclopentanone 1839.64
    2-pentanone 1323.17
    anisole 1002.65
    cyclopentyl methyl ether 708.79
    gamma-butyrolactone 1961.14
    1-methoxy-2-propanol 844.02
    pyridine 1654.76
    3-pentanone 994.7
    furfural 1832.62
    n-dodecane 83.6
    diethylene glycol 553.69
    diisopropyl ether 296.23
    tert-amyl alcohol 1202.32
    acetylacetone 1143.35
    n-hexadecane 92.52
    acetophenone 1020.3
    methyl propionate 981.98
    isopentyl acetate 1104.36
    trichloroethylene 3790.62
    n-nonanol 536.29
    cyclohexanol 780.22
    benzyl alcohol 740.67
    2-ethylhexanol 573.12
    isooctanol 405.06
    dipropyl ether 542.86
    1,2-dichlorobenzene 972.95
    ethyl lactate 438.53
    propylene carbonate 1351.81
    n-methylformamide 1164.04
    2-pentanol 768.03
    n-pentane 141.66
    1-propoxy-2-propanol 747.82
    1-methoxy-2-propyl acetate 753.34
    2-(2-methoxypropoxy) propanol 622.55
    mesitylene 287.34
    ε-caprolactone 1477.82
    p-cymene 295.33
    epichlorohydrin 2035.78
    1,1,1-trichloroethane 1764.45
    2-aminoethanol 430.93
    morpholine-4-carbaldehyde 1419.54
    sulfolane 1675.35
    2,2,4-trimethylpentane 97.2
    2-methyltetrahydrofuran 1320.54
    n-hexyl acetate 1155.14
    isooctane 72.97
    2-(2-butoxyethoxy)ethanol 843.82
    sec-butyl acetate 676.59
    tert-butyl acetate 730.57
    decalin 143.37
    glycerin 326.37
    diglyme 1490.7
    acrylic acid 837.99
    isopropyl myristate 399.22
    n-butyric acid 1236.59
    acetyl acetate 773.53
    di(2-ethylhexyl) phthalate 316.11
    ethyl propionate 888.27
    nitromethane 1971.64
    1,2-diethoxyethane 966.31
    benzonitrile 1199.64
    trioctyl phosphate 257.06
    1-bromopropane 1252.68
    gamma-valerolactone 1943.38
    n-decanol 387.24
    triethyl phosphate 338.23
    4-methyl-2-pentanol 426.64
    propionitrile 1295.53
    vinylene carbonate 1287.8
    1,1,2-trichlorotrifluoroethane 1207.18
    DMS 713.26
    cumene 378.68
    2-octanol 459.88
    2-hexanone 1196.98
    octyl acetate 536.97
    limonene 386.57
    1,2-dimethoxyethane 1612.8
    ethyl orthosilicate 316.41
    tributyl phosphate 350.39
    diacetone alcohol 756.71
    N,N-dimethylaniline 681.63
    acrylonitrile 1542.38
    aniline 683.2
    1,3-propanediol 653.05
    bromobenzene 1172.44
    dibromomethane 2382.44
    1,1,2,2-tetrachloroethane 2864.33
    2-methyl-cyclohexyl acetate 543.98
    tetrabutyl urea 420.95
    diisobutyl methanol 315.51
    2-phenylethanol 656.44
    styrene 722.43
    dioctyl adipate 523.66
    dimethyl sulfate 639.67
    ethyl butyrate 896.01
    methyl lactate 405.66
    butyl lactate 538.88
    diethyl carbonate 651.21
    propanediol butyl ether 706.1
    triethyl orthoformate 485.31
    p-tert-butyltoluene 274.94
    methyl 4-tert-butylbenzoate 630.5
    morpholine 1399.12
    tert-butylamine 846.84
    n-dodecanol 297.83
    dimethoxymethane 1027.5
    ethylene carbonate 1054.8
    cyrene 493.49
    2-ethoxyethyl acetate 817.5
    2-ethylhexyl acetate 854.98
    1,2,4-trichlorobenzene 1047.06
    4-methylpyridine 1751.92
    dibutyl ether 728.01
    2,6-dimethyl-4-heptanol 315.51
    DEF 1456.41
    dimethyl isosorbide 827.99
    tetrachloroethylene 1650.42
    eugenol 653.46
    triacetin 748.06
    span 80 541.59
    1,4-butanediol 369.47
    1,1-dichloroethane 2236.29
    2-methyl-1-pentanol 833.88
    methyl formate 980.55
    2-methyl-1-butanol 865.36
    n-decane 130.34
    butyronitrile 1517.16
    3,7-dimethyl-1-octanol 548.53
    1-chlorooctane 502.13
    1-chlorotetradecane 198.92
    n-nonane 135.44
    undecane 101.05
    tert-butylcyclohexane 141.9
    cyclooctane 65.75
    cyclopentanol 759.47
    tetrahydropyran 1336.58
    tert-amyl methyl ether 834.07
    2,5,8-trioxanonane 969.64
    1-hexene 737.01
    2-isopropoxyethanol 661.03
    2,2,2-trifluoroethanol 396.24
    methyl butyrate 1422.8

    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