alpha-METHYLBENZYL ISOBUTYRATE

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  • Identifiers

    CAS number
    7775-39-5

    Molecular formula
    C12H16O2

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

  • Odor profile

    Fragrance
    Fruity 95.68%
    Floral 81.63%
    Green 70.62%
    Sweet 63.82%
    Tropical 62.47%
    Jasmin 47.24%
    Berry 43.87%
    Plum 42.75%
    Rose 40.57%
    Apple 40.15%

     

    Flavor
    Fruity 82.52%
    Green 74.01%
    Floral 56.14%
    Tropical 53.93%
    Sweet 51.49%
    Rose 34.63%
    Fresh 29.98%
    Waxy 29.44%
    Oily 29.25%
    Berry 29.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.22 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 102.34 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 1-Phenylethyl isobutyrate
    • 7775-39-5
    • 1-phenylethyl 2-methylpropanoate
    • Styralyl isobutyrate
    • Propanoic acid, 2-methyl-, 1-phenylethyl ester
    • alpha-Methylbenzyl isobutyrate
    • K9REG8PIWP
    • FEMA No. 2687
    • Methylphenylcarbinyl isobutyrate
    • FEMA 2687
    • 1-Phenyl-1-ethyl isobutyrate
    • UNII-K9REG8PIWP
    • EINECS 231-894-2
    • 1-Phenyl-1-ethyl 2-methylpropanoate
    • alpha-Methylbenzyl 2-methylpropanoate
    • Isobutyric acid, alpha-methylbenzyl ester
    • Isobutyric acid, .alpha.-methylbenzyl ester
    • DTXSID50864119
    • .ALPHA.-METHYLBENZYL ISOBUTYRATE
    • .ALPHA.-METHYLBENZYL 2-METHYLPROPANOATE
    • .ALPHA.-METHYLBENZYL ISOBUTYRATE [FHFI]
    • BENZYL ALCOHOL, .ALPHA.-METHYL-, ISOBUTYRATE
    • isobutyric acid 1-phenyl-ethyl ester
    • 1-Phenylethyl-isobutyrat
    • a-Methylbenzyl isobutyrate
    • SCHEMBL585318
    • DTXCID80812668
    • methyl phenyl carbinyl isobutyrate
    • CHEBI:179913
    • AKOS006242407
    • DB-216209
    • NS00045796
    • BENZYL ALCOHOL, ALPHA-METHYL-, ISOBUTYRATE
    • Q27282137
    • 231-894-2

  • Applications

    α-Methylbenzyl isobutyrate (CAS 7775-39-5) is a fragrant ester with a sweet fruity-floral scent, widely employed in perfumery to deepen fine-fragrance accords, smooth solvent odors in nail lacquers, and impart apricot-peach nuances to soaps, shampoos, deodorants, and scented candles; in food technology it is used at trace levels as a flavor modifier recreating gummy-candy, fruit-jelly, and non-alcoholic beverage profiles; in organic synthesis it serves as a chiral precursor for constructing asymmetric carbon frameworks in active pharmaceutical ingredients and as a reference material for studies on ester hydrolysis kinetics, enzymatic trans-esterification, and aroma–protein interactions; additionally, α-Methylbenzyl isobutyrate can be exploited as a semi-polar solvent or mild plasticizer in specialized resin systems, enhancing flexibility and fragrance longevity of the final product.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1358.61
    methanol 1687.77
    isopropanol 1191.67
    water 3.74
    ethyl acetate 1794.37
    n-propanol 1166.18
    acetone 2327.33
    n-butanol 1209.5
    acetonitrile 2246.76
    DMF 2679.79
    toluene 808.92
    isobutanol 1091.25
    1,4-dioxane 2234.84
    methyl acetate 1604.61
    THF 1783.18
    2-butanone 1885.51
    n-pentanol 946.67
    sec-butanol 1181.7
    n-hexane 343.5
    ethylene glycol 164.91
    NMP 1737.14
    cyclohexane 310.27
    DMSO 1289.78
    n-butyl acetate 1639.36
    n-octanol 606.49
    chloroform 5422.15
    n-propyl acetate 1406.46
    acetic acid 1291.79
    dichloromethane 4815.2
    cyclohexanone 2243.29
    propylene glycol 240.91
    isopropyl acetate 1096.79
    DMAc 2241.86
    2-ethoxyethanol 1119.29
    isopentanol 1167.44
    n-heptane 116.44
    ethyl formate 1238.52
    1,2-dichloroethane 2909.7
    n-hexanol 921.62
    2-methoxyethanol 1393.44
    isobutyl acetate 821.07
    tetrachloromethane 698.83
    n-pentyl acetate 820.99
    transcutol 2736.17
    n-heptanol 502.85
    ethylbenzene 676.93
    MIBK 890.86
    2-propoxyethanol 1140.01
    tert-butanol 1491.83
    MTBE 1789.57
    2-butoxyethanol 750.24
    propionic acid 949.1
    o-xylene 575.16
    formic acid 347.91
    diethyl ether 1748.16
    m-xylene 550.94
    p-xylene 902.66
    chlorobenzene 1386.58
    dimethyl carbonate 579.67
    n-octane 79.42
    formamide 672.49
    cyclopentanone 2051.44
    2-pentanone 1542.16
    anisole 1191.3
    cyclopentyl methyl ether 1028.8
    gamma-butyrolactone 2224.2
    1-methoxy-2-propanol 951.96
    pyridine 1858.86
    3-pentanone 1253.81
    furfural 1800.23
    n-dodecane 61.65
    diethylene glycol 643.32
    diisopropyl ether 497.45
    tert-amyl alcohol 1348.2
    acetylacetone 1457.23
    n-hexadecane 70.35
    acetophenone 1075.76
    methyl propionate 1110.53
    isopentyl acetate 1307.13
    trichloroethylene 5211.91
    n-nonanol 490.84
    cyclohexanol 1002.31
    benzyl alcohol 812.55
    2-ethylhexanol 633.1
    isooctanol 433.78
    dipropyl ether 696.17
    1,2-dichlorobenzene 1280.33
    ethyl lactate 439.96
    propylene carbonate 1428.78
    n-methylformamide 1200.83
    2-pentanol 900.59
    n-pentane 187.93
    1-propoxy-2-propanol 814.8
    1-methoxy-2-propyl acetate 912.35
    2-(2-methoxypropoxy) propanol 600.16
    mesitylene 358.19
    ε-caprolactone 1743.57
    p-cymene 296.8
    epichlorohydrin 2540.07
    1,1,1-trichloroethane 2547.49
    2-aminoethanol 426.58
    morpholine-4-carbaldehyde 1708.7
    sulfolane 1834.31
    2,2,4-trimethylpentane 122.62
    2-methyltetrahydrofuran 1705.36
    n-hexyl acetate 1218.6
    isooctane 86.54
    2-(2-butoxyethoxy)ethanol 849.43
    sec-butyl acetate 897.41
    tert-butyl acetate 1003.98
    decalin 189.65
    glycerin 294.71
    diglyme 1650.76
    acrylic acid 831.26
    isopropyl myristate 374.58
    n-butyric acid 1528.28
    acetyl acetate 1069.87
    di(2-ethylhexyl) phthalate 313.53
    ethyl propionate 1068.52
    nitromethane 2236.95
    1,2-diethoxyethane 1272.67
    benzonitrile 1267.29
    trioctyl phosphate 235.56
    1-bromopropane 1622.03
    gamma-valerolactone 2323.03
    n-decanol 343.31
    triethyl phosphate 365.88
    4-methyl-2-pentanol 522.4
    propionitrile 1601.81
    vinylene carbonate 1432.24
    1,1,2-trichlorotrifluoroethane 1315.52
    DMS 813.01
    cumene 438.7
    2-octanol 410.31
    2-hexanone 1273.25
    octyl acetate 500.49
    limonene 424.23
    1,2-dimethoxyethane 2097.09
    ethyl orthosilicate 361.99
    tributyl phosphate 330.3
    diacetone alcohol 854.3
    N,N-dimethylaniline 762.35
    acrylonitrile 1735.47
    aniline 869.49
    1,3-propanediol 767.11
    bromobenzene 1583.92
    dibromomethane 3115.94
    1,1,2,2-tetrachloroethane 3982.47
    2-methyl-cyclohexyl acetate 607.3
    tetrabutyl urea 389.97
    diisobutyl methanol 320.92
    2-phenylethanol 700.84
    styrene 870.59
    dioctyl adipate 481.97
    dimethyl sulfate 765.04
    ethyl butyrate 965.58
    methyl lactate 410.74
    butyl lactate 548.09
    diethyl carbonate 677.61
    propanediol butyl ether 639.76
    triethyl orthoformate 572.86
    p-tert-butyltoluene 280.57
    methyl 4-tert-butylbenzoate 650.24
    morpholine 2094.07
    tert-butylamine 1079.94
    n-dodecanol 250.7
    dimethoxymethane 1316.59
    ethylene carbonate 1248.23
    cyrene 542.46
    2-ethoxyethyl acetate 918.47
    2-ethylhexyl acetate 987.07
    1,2,4-trichlorobenzene 1303.32
    4-methylpyridine 2138.71
    dibutyl ether 822.28
    2,6-dimethyl-4-heptanol 320.92
    DEF 1804.5
    dimethyl isosorbide 922.06
    tetrachloroethylene 2549.77
    eugenol 635.0
    triacetin 776.85
    span 80 531.5
    1,4-butanediol 365.05
    1,1-dichloroethane 3075.05
    2-methyl-1-pentanol 1037.46
    methyl formate 1004.99
    2-methyl-1-butanol 1155.67
    n-decane 107.91
    butyronitrile 1781.7
    3,7-dimethyl-1-octanol 515.16
    1-chlorooctane 486.59
    1-chlorotetradecane 169.28
    n-nonane 110.25
    undecane 77.97
    tert-butylcyclohexane 182.79
    cyclooctane 91.92
    cyclopentanol 868.44
    tetrahydropyran 1890.0
    tert-amyl methyl ether 1187.11
    2,5,8-trioxanonane 977.23
    1-hexene 989.75
    2-isopropoxyethanol 832.18
    2,2,2-trifluoroethanol 469.94
    methyl butyrate 1578.46

    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