Ethyl 4-phenylbutanoate

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  • Identifiers

    CAS number
    10031-93-3

    Molecular formula
    C12H16O2

    SMILES
    CCOC(=O)CCCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 81.74%
    Fruity 81.7%
    Floral 77.61%
    Honey 66.42%
    Rose 63.71%
    Balsamic 53.45%
    Spicy 43.78%
    Winey 38.5%
    Cocoa 36.97%
    Apricot 35.76%

     

    Flavor
    Rose 64.86%
    Floral 63.54%
    Sweet 62.96%
    Fruity 62.75%
    Honey 60.64%
    Balsam 55.05%
    Waxy 44.07%
    Chocolate 39.28%
    Apricot 37.18%
    Pineapple 36.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.32 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 275.00 to 276.00 °C. @ 760.00 mm Hg

    Flash point

    • 122.89 ˚C est.

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Ethyl 4-phenylbutanoate
    • 10031-93-3
    • Ethyl 4-phenylbutyrate
    • Benzenebutanoic acid, ethyl ester
    • Ethyl 4-phenyl butyrate
    • Benzenebutanoic Acid Ethyl Ester
    • Ethyl benzenebutanoate
    • Ethyl gamma-phenylbutyrate
    • FEMA No. 2453
    • UNII-BU9R7P5U55
    • Butyric acid, 4-phenyl-, ethyl ester
    • BU9R7P5U55
    • MFCD00026923
    • NSC-163318
    • Ethyl .gamma.-phenylbutyrate
    • AI3-34131
    • 4-phenylbutyric acid ethyl ester
    • DTXSID90143132
    • 4-phenyl-butyric acid ethyl ester
    • ETHYL 4-PHENYLBUTYRATE [FHFI]
    • NSC 163318
    • Ethyl 4-phenylbutanoate; Ethyl 4-phenylbutyrate; NSC 163318
    • ethyl phenethyl acetate
    • Ethyl 4-phenylbutanoate #
    • SCHEMBL260297
    • CHEMBL5193489
    • DTXCID7065623
    • FEMA 2453
    • CHEBI:179907
    • Butyric acid, 4-phenyl-ethyl ester
    • AR3071
    • BBL104183
    • LMFA07010871
    • NSC163318
    • STL557997
    • AKOS005216724
    • CS-W010703
    • AS-45517
    • SY051383
    • E1027
    • NS00021426
    • Q27274890
    • 600-062-4

  • Applications

    Ethyl 4-phenylbutanoate (CAS 10031-93-3) is primarily used as a fragrance ingredient (odorant) and as an intermediate in the synthesis of aroma compounds. In cosmetics and personal care, it may be added to formulations for its scent; in household products and cleaners, it contributes to fragrance profiles; in the flavor field, it can serve as a flavor precursor or supporting aroma in limited applications; in industrial manufacturing, it functions as a chemical intermediate for the production of more complex fragrance materials and other pharmaceutical or material precursors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 797.58
    methanol 1138.69
    isopropanol 442.25
    water 0.27
    ethyl acetate 1167.16
    n-propanol 538.58
    acetone 2020.37
    n-butanol 455.58
    acetonitrile 1745.78
    DMF 1858.5
    toluene 431.66
    isobutanol 344.67
    1,4-dioxane 1523.28
    methyl acetate 950.18
    THF 1677.0
    2-butanone 1223.87
    n-pentanol 397.22
    sec-butanol 368.03
    n-hexane 73.45
    ethylene glycol 117.46
    NMP 1489.64
    cyclohexane 75.68
    DMSO 3860.17
    n-butyl acetate 771.76
    n-octanol 131.04
    chloroform 3340.02
    n-propyl acetate 696.47
    acetic acid 980.05
    dichloromethane 4314.29
    cyclohexanone 1502.05
    propylene glycol 165.93
    isopropyl acetate 568.28
    DMAc 1284.1
    2-ethoxyethanol 679.62
    isopentanol 407.36
    n-heptane 26.44
    ethyl formate 494.03
    1,2-dichloroethane 2775.5
    n-hexanol 295.88
    2-methoxyethanol 965.99
    isobutyl acetate 390.08
    tetrachloromethane 231.09
    n-pentyl acetate 333.44
    transcutol 3812.53
    n-heptanol 107.11
    ethylbenzene 235.45
    MIBK 483.66
    2-propoxyethanol 630.48
    tert-butanol 536.56
    MTBE 668.17
    2-butoxyethanol 289.51
    propionic acid 644.44
    o-xylene 210.86
    formic acid 270.78
    diethyl ether 1142.4
    m-xylene 244.5
    p-xylene 256.95
    chlorobenzene 814.18
    dimethyl carbonate 379.66
    n-octane 11.7
    formamide 613.38
    cyclopentanone 1715.86
    2-pentanone 962.23
    anisole 606.65
    cyclopentyl methyl ether 809.65
    gamma-butyrolactone 1815.94
    1-methoxy-2-propanol 670.39
    pyridine 1365.58
    3-pentanone 736.31
    furfural 1260.01
    n-dodecane 11.99
    diethylene glycol 455.48
    diisopropyl ether 199.16
    tert-amyl alcohol 432.78
    acetylacetone 1166.81
    n-hexadecane 14.63
    acetophenone 520.89
    methyl propionate 820.96
    isopentyl acetate 574.6
    trichloroethylene 3974.29
    n-nonanol 121.02
    cyclohexanol 426.67
    benzyl alcohol 386.04
    2-ethylhexanol 193.46
    isooctanol 102.63
    dipropyl ether 350.51
    1,2-dichlorobenzene 746.82
    ethyl lactate 232.63
    propylene carbonate 799.15
    n-methylformamide 819.6
    2-pentanol 291.98
    n-pentane 37.25
    1-propoxy-2-propanol 445.05
    1-methoxy-2-propyl acetate 623.67
    2-(2-methoxypropoxy) propanol 432.14
    mesitylene 149.37
    ε-caprolactone 1118.48
    p-cymene 110.06
    epichlorohydrin 2349.93
    1,1,1-trichloroethane 1367.18
    2-aminoethanol 284.71
    morpholine-4-carbaldehyde 1282.94
    sulfolane 2274.17
    2,2,4-trimethylpentane 29.3
    2-methyltetrahydrofuran 1237.13
    n-hexyl acetate 479.27
    isooctane 21.96
    2-(2-butoxyethoxy)ethanol 624.57
    sec-butyl acetate 423.26
    tert-butyl acetate 615.48
    decalin 61.16
    glycerin 247.01
    diglyme 1238.33
    acrylic acid 552.5
    isopropyl myristate 173.82
    n-butyric acid 784.75
    acetyl acetate 647.0
    di(2-ethylhexyl) phthalate 165.04
    ethyl propionate 565.59
    nitromethane 2377.62
    1,2-diethoxyethane 1019.88
    benzonitrile 602.51
    trioctyl phosphate 105.59
    1-bromopropane 1183.38
    gamma-valerolactone 1736.62
    n-decanol 90.75
    triethyl phosphate 222.75
    4-methyl-2-pentanol 161.38
    propionitrile 778.56
    vinylene carbonate 723.29
    1,1,2-trichlorotrifluoroethane 1102.25
    DMS 535.23
    cumene 141.03
    2-octanol 81.44
    2-hexanone 688.82
    octyl acetate 218.54
    limonene 167.56
    1,2-dimethoxyethane 1237.53
    ethyl orthosilicate 210.58
    tributyl phosphate 178.21
    diacetone alcohol 540.26
    N,N-dimethylaniline 333.24
    acrylonitrile 1059.54
    aniline 565.57
    1,3-propanediol 379.72
    bromobenzene 988.53
    dibromomethane 2593.93
    1,1,2,2-tetrachloroethane 2950.17
    2-methyl-cyclohexyl acetate 342.56
    tetrabutyl urea 228.82
    diisobutyl methanol 114.96
    2-phenylethanol 312.24
    styrene 378.45
    dioctyl adipate 292.03
    dimethyl sulfate 693.43
    ethyl butyrate 480.11
    methyl lactate 294.1
    butyl lactate 263.6
    diethyl carbonate 350.03
    propanediol butyl ether 320.0
    triethyl orthoformate 307.46
    p-tert-butyltoluene 103.17
    methyl 4-tert-butylbenzoate 339.01
    morpholine 1730.41
    tert-butylamine 320.7
    n-dodecanol 69.56
    dimethoxymethane 1029.11
    ethylene carbonate 617.61
    cyrene 373.77
    2-ethoxyethyl acetate 584.51
    2-ethylhexyl acetate 442.71
    1,2,4-trichlorobenzene 832.07
    4-methylpyridine 1198.58
    dibutyl ether 350.7
    2,6-dimethyl-4-heptanol 114.96
    DEF 1084.28
    dimethyl isosorbide 720.85
    tetrachloroethylene 1569.34
    eugenol 354.27
    triacetin 525.67
    span 80 333.65
    1,4-butanediol 185.09
    1,1-dichloroethane 1954.04
    2-methyl-1-pentanol 359.87
    methyl formate 565.51
    2-methyl-1-butanol 375.96
    n-decane 19.44
    butyronitrile 774.4
    3,7-dimethyl-1-octanol 157.44
    1-chlorooctane 128.66
    1-chlorotetradecane 49.88
    n-nonane 18.23
    undecane 14.91
    tert-butylcyclohexane 51.79
    cyclooctane 21.83
    cyclopentanol 443.23
    tetrahydropyran 1387.9
    tert-amyl methyl ether 453.6
    2,5,8-trioxanonane 805.93
    1-hexene 350.53
    2-isopropoxyethanol 450.72
    2,2,2-trifluoroethanol 266.56
    methyl butyrate 791.98

    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