Benzeneacetic acid, alpha-ethyl-, methyl ester

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  • Identifiers

    CAS number
    2294-71-5

    Molecular formula
    C11H14O2

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

  • Odor profile

    Fragrance
    Fruity 92.82%
    Sweet 78.72%
    Floral 78.15%
    Honey 54.79%
    Green 48.59%
    Balsamic 48.51%
    Rose 47.21%
    Tropical 45.74%
    Berry 44.72%
    Plum 39.72%

     

    Flavor
    Floral 65.35%
    Fruity 58.19%
    Sweet 52.55%
    Rose 52.21%
    Waxy 48.68%
    Green 47.79%
    Honey 43.8%
    Tropical 37.15%
    Balsam 31.32%
    Bitter 28.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.02 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    228°C

    Flash point

    • 102.42 ˚C est.

  • Synonyms

    • Methyl 2-phenylbutanoate
    • 2294-71-5
    • Methyl 2-phenylbutyrate
    • Benzeneacetic acid, alpha-ethyl-, methyl ester
    • Methyl alpha-phenylbutyrate
    • Benzeneacetic acid, .alpha.-ethyl-, methyl ester
    • EINECS 218-934-4
    • DTXSID70870954
    • Methyl2-phenylbutanoate
    • Butyric acid, 2-phenyl-, methyl ester
    • Methyl 2-phenylbutanoate #
    • Methyl .alpha.-phenylbutyrate
    • methyl alpha-ethylphenylacetate
    • SCHEMBL174166
    • phenylbutyric acid methyl ester
    • DTXCID90818631
    • AKOS008906384
    • AS-80714
    • NS00049896
    • (.+/-.)-2-Phenylbutyric acid, methyl ester
    • E77576

  • Applications

    Benzeneacetic acid, alpha-ethyl-, methyl ester, CAS number: 2294-71-5, is primarily used as a fragrance and flavor intermediate, serving as a building block for aroma compounds in perfumery and flavor formulations; as a versatile intermediate in organic synthesis, it enables the preparation of more complex fragrance ingredients or pharmaceutical intermediates; in cosmetics and personal care it can function as a fragrance ingredient; in household products such as air fresheners and cleaners it acts as an odorant/fragrance additive; in industrial manufacturing it is used as an intermediate for the synthesis of specialty chemicals; in coatings and inks it may be present as a fragrance component or odor-control agent. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1826.27
    methanol 2383.47
    isopropanol 1331.01
    water 4.3
    ethyl acetate 1101.96
    n-propanol 1397.09
    acetone 1796.83
    n-butanol 1142.75
    acetonitrile 2637.95
    DMF 2791.58
    toluene 566.47
    isobutanol 1025.84
    1,4-dioxane 2616.83
    methyl acetate 1281.18
    THF 1763.81
    2-butanone 1239.46
    n-pentanol 783.07
    sec-butanol 986.28
    n-hexane 79.24
    ethylene glycol 448.1
    NMP 1643.03
    cyclohexane 194.8
    DMSO 1820.98
    n-butyl acetate 684.98
    n-octanol 378.26
    chloroform 5783.51
    n-propyl acetate 662.49
    acetic acid 1366.59
    dichloromethane 6168.74
    cyclohexanone 2072.39
    propylene glycol 408.48
    isopropyl acetate 505.92
    DMAc 1196.09
    2-ethoxyethanol 959.18
    isopentanol 767.56
    n-heptane 55.58
    ethyl formate 1204.12
    1,2-dichloroethane 3448.34
    n-hexanol 639.01
    2-methoxyethanol 1564.58
    isobutyl acetate 368.66
    tetrachloromethane 593.08
    n-pentyl acetate 426.01
    transcutol 1337.63
    n-heptanol 342.77
    ethylbenzene 332.17
    MIBK 484.95
    2-propoxyethanol 823.99
    tert-butanol 1155.55
    MTBE 765.55
    2-butoxyethanol 513.25
    propionic acid 1123.73
    o-xylene 349.64
    formic acid 463.54
    diethyl ether 1062.38
    m-xylene 376.62
    p-xylene 401.79
    chlorobenzene 1128.33
    dimethyl carbonate 465.19
    n-octane 40.65
    formamide 1001.22
    cyclopentanone 1896.76
    2-pentanone 934.51
    anisole 680.08
    cyclopentyl methyl ether 809.84
    gamma-butyrolactone 2242.45
    1-methoxy-2-propanol 947.42
    pyridine 2039.34
    3-pentanone 685.81
    furfural 1716.04
    n-dodecane 39.13
    diethylene glycol 669.24
    diisopropyl ether 212.94
    tert-amyl alcohol 870.81
    acetylacetone 804.89
    n-hexadecane 45.71
    acetophenone 578.58
    methyl propionate 879.6
    isopentyl acetate 509.63
    trichloroethylene 5335.1
    n-nonanol 307.77
    cyclohexanol 957.46
    benzyl alcohol 603.43
    2-ethylhexanol 315.51
    isooctanol 268.56
    dipropyl ether 350.56
    1,2-dichlorobenzene 934.51
    ethyl lactate 330.37
    propylene carbonate 1185.94
    n-methylformamide 1973.46
    2-pentanol 639.88
    n-pentane 85.49
    1-propoxy-2-propanol 517.74
    1-methoxy-2-propyl acetate 479.06
    2-(2-methoxypropoxy) propanol 347.67
    mesitylene 236.74
    ε-caprolactone 1351.63
    p-cymene 170.17
    epichlorohydrin 2718.8
    1,1,1-trichloroethane 2085.85
    2-aminoethanol 837.53
    morpholine-4-carbaldehyde 1496.12
    sulfolane 2042.3
    2,2,4-trimethylpentane 50.68
    2-methyltetrahydrofuran 1353.43
    n-hexyl acetate 623.91
    isooctane 42.42
    2-(2-butoxyethoxy)ethanol 541.21
    sec-butyl acetate 357.89
    tert-butyl acetate 484.54
    decalin 86.56
    glycerin 516.26
    diglyme 1051.38
    acrylic acid 964.57
    isopropyl myristate 221.97
    n-butyric acid 1316.21
    acetyl acetate 555.98
    di(2-ethylhexyl) phthalate 186.77
    ethyl propionate 534.37
    nitromethane 2482.56
    1,2-diethoxyethane 595.55
    benzonitrile 944.47
    trioctyl phosphate 160.63
    1-bromopropane 1520.66
    gamma-valerolactone 2032.43
    n-decanol 229.56
    triethyl phosphate 208.06
    4-methyl-2-pentanol 287.92
    propionitrile 1797.0
    vinylene carbonate 1255.31
    1,1,2-trichlorotrifluoroethane 1324.21
    DMS 452.67
    cumene 221.11
    2-octanol 260.52
    2-hexanone 626.2
    octyl acetate 311.87
    limonene 245.95
    1,2-dimethoxyethane 1441.59
    ethyl orthosilicate 187.3
    tributyl phosphate 186.92
    diacetone alcohol 563.53
    N,N-dimethylaniline 392.19
    acrylonitrile 2218.64
    aniline 794.42
    1,3-propanediol 1006.23
    bromobenzene 1245.42
    dibromomethane 3741.66
    1,1,2,2-tetrachloroethane 3515.89
    2-methyl-cyclohexyl acetate 315.13
    tetrabutyl urea 257.02
    diisobutyl methanol 179.67
    2-phenylethanol 446.52
    styrene 471.25
    dioctyl adipate 282.99
    dimethyl sulfate 636.45
    ethyl butyrate 463.72
    methyl lactate 405.03
    butyl lactate 313.37
    diethyl carbonate 354.11
    propanediol butyl ether 450.13
    triethyl orthoformate 287.56
    p-tert-butyltoluene 159.76
    methyl 4-tert-butylbenzoate 409.93
    morpholine 2635.43
    tert-butylamine 727.59
    n-dodecanol 175.15
    dimethoxymethane 1264.49
    ethylene carbonate 1096.19
    cyrene 395.91
    2-ethoxyethyl acetate 498.18
    2-ethylhexyl acetate 371.78
    1,2,4-trichlorobenzene 960.78
    4-methylpyridine 1610.76
    dibutyl ether 377.74
    2,6-dimethyl-4-heptanol 179.67
    DEF 1134.32
    dimethyl isosorbide 568.79
    tetrachloroethylene 2244.49
    eugenol 416.8
    triacetin 439.15
    span 80 335.55
    1,4-butanediol 463.8
    1,1-dichloroethane 3029.19
    2-methyl-1-pentanol 554.8
    methyl formate 1403.98
    2-methyl-1-butanol 790.22
    n-decane 63.41
    butyronitrile 1594.34
    3,7-dimethyl-1-octanol 281.47
    1-chlorooctane 296.78
    1-chlorotetradecane 112.96
    n-nonane 62.89
    undecane 48.61
    tert-butylcyclohexane 77.19
    cyclooctane 49.36
    cyclopentanol 1061.21
    tetrahydropyran 1963.61
    tert-amyl methyl ether 492.69
    2,5,8-trioxanonane 629.25
    1-hexene 372.95
    2-isopropoxyethanol 545.85
    2,2,2-trifluoroethanol 485.73
    methyl butyrate 836.63

    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