Butanoic acid, 3-oxo-, 1-phenylethyl ester

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  • Identifiers

    CAS number
    40552-84-9

    Molecular formula
    C12H14O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.44%
    Floral 68.68%
    Sweet 67.05%
    Balsamic 46.03%
    Honey 44.59%
    Berry 41.91%
    Spicy 37.38%
    Caramellic 37.21%
    Woody 33.94%
    Dry 31.85%

     

    Flavor
    Sweet 81.23%
    Fruity 76.65%
    Floral 67.43%
    Tropical 38.45%
    Fresh 34.57%
    Green 33.23%
    Berry 31.5%
    Herbal 29.13%
    Rose 27.93%
    Honey 26.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.45 (neutral)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    283°C

    Flash point

    • 135.71 ˚C est.

  • Synonyms

    • 1-PHENYLETHYL 3-OXOBUTANOATE
    • 40552-84-9
    • alpha-Methylbenzyl acetoacetate
    • Butanoic acid, 3-oxo-, 1-phenylethyl ester
    • EINECS 254-973-3
    • DTXSID30885807
    • RefChem:122100
    • DTXCID401025168
    • 1-Phenylethyl acetoacetate
    • alpha-Phenylacetessigester
    • SCHEMBL3320374
    • (rac)-1-phenylethyl 3-oxobutanoate
    • AKOS024323859
    • NS00058138
    • 40552-84-9

  • Applications

    Butanoic acid, 3-oxo-, 1-phenylethyl ester (CAS 40552-84-9) is primarily used as a synthetic intermediate in organic chemistry, serving as a building block for beta-keto esters and derived intermediates in pharmaceutical and agrochemical synthesis. It also appears in fragrance chemistry as a fragrance ingredient derived from the phenylethyl moiety, and may be encountered in cosmetics/personal care formulations as a fragrance component. Additionally, it is evaluated for use in specialty chemical manufacturing and related processes as an intermediate in the production of more complex compounds. Its application scope is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 287.6
    methanol 426.02
    isopropanol 211.14
    water 4.89
    ethyl acetate 169.19
    n-propanol 186.47
    acetone 496.99
    n-butanol 155.82
    acetonitrile 290.15
    DMF 897.97
    toluene 37.89
    isobutanol 131.63
    1,4-dioxane 523.74
    methyl acetate 223.49
    THF 614.53
    2-butanone 206.54
    n-pentanol 108.29
    sec-butanol 138.15
    n-hexane 5.23
    ethylene glycol 162.71
    NMP 608.09
    cyclohexane 7.19
    DMSO 937.02
    n-butyl acetate 85.78
    n-octanol 51.71
    chloroform 470.43
    n-propyl acetate 86.98
    acetic acid 429.78
    dichloromethane 368.77
    cyclohexanone 293.28
    propylene glycol 222.34
    isopropyl acetate 95.06
    DMAc 869.12
    2-ethoxyethanol 238.89
    isopentanol 135.71
    n-heptane 2.68
    ethyl formate 130.9
    1,2-dichloroethane 222.36
    n-hexanol 88.3
    2-methoxyethanol 508.91
    isobutyl acetate 64.37
    tetrachloromethane 22.77
    n-pentyl acetate 47.4
    transcutol 839.78
    n-heptanol 34.08
    ethylbenzene 32.76
    MIBK 104.78
    2-propoxyethanol 237.92
    tert-butanol 276.7
    MTBE 114.87
    2-butoxyethanol 96.87
    propionic acid 223.51
    o-xylene 35.09
    formic acid 205.94
    diethyl ether 120.04
    m-xylene 37.28
    p-xylene 45.34
    chlorobenzene 93.03
    dimethyl carbonate 120.64
    n-octane 1.64
    formamide 278.64
    cyclopentanone 379.32
    2-pentanone 154.44
    anisole 141.99
    cyclopentyl methyl ether 170.72
    gamma-butyrolactone 465.46
    1-methoxy-2-propanol 346.9
    pyridine 191.44
    3-pentanone 114.86
    furfural 385.82
    n-dodecane 2.86
    diethylene glycol 269.05
    diisopropyl ether 27.29
    tert-amyl alcohol 161.42
    acetylacetone 260.87
    n-hexadecane 3.29
    acetophenone 126.35
    methyl propionate 169.07
    isopentyl acetate 84.53
    trichloroethylene 435.56
    n-nonanol 45.27
    cyclohexanol 131.56
    benzyl alcohol 122.67
    2-ethylhexanol 48.68
    isooctanol 30.36
    dipropyl ether 50.34
    1,2-dichlorobenzene 103.67
    ethyl lactate 83.65
    propylene carbonate 237.89
    n-methylformamide 308.62
    2-pentanol 81.68
    n-pentane 2.82
    1-propoxy-2-propanol 137.95
    1-methoxy-2-propyl acetate 134.48
    2-(2-methoxypropoxy) propanol 172.11
    mesitylene 25.8
    ε-caprolactone 236.13
    p-cymene 24.05
    epichlorohydrin 478.12
    1,1,1-trichloroethane 161.08
    2-aminoethanol 218.88
    morpholine-4-carbaldehyde 551.69
    sulfolane 540.48
    2,2,4-trimethylpentane 4.08
    2-methyltetrahydrofuran 280.48
    n-hexyl acetate 103.34
    isooctane 3.21
    2-(2-butoxyethoxy)ethanol 215.7
    sec-butyl acetate 61.63
    tert-butyl acetate 116.82
    decalin 8.42
    glycerin 299.63
    diglyme 384.06
    acrylic acid 223.05
    isopropyl myristate 42.05
    n-butyric acid 202.88
    acetyl acetate 139.78
    di(2-ethylhexyl) phthalate 56.31
    ethyl propionate 92.53
    nitromethane 684.18
    1,2-diethoxyethane 135.05
    benzonitrile 132.31
    trioctyl phosphate 35.31
    1-bromopropane 81.79
    gamma-valerolactone 508.81
    n-decanol 34.52
    triethyl phosphate 55.28
    4-methyl-2-pentanol 52.02
    propionitrile 150.26
    vinylene carbonate 222.79
    1,1,2-trichlorotrifluoroethane 350.18
    DMS 131.51
    cumene 29.78
    2-octanol 24.72
    2-hexanone 107.18
    octyl acetate 53.32
    limonene 33.11
    1,2-dimethoxyethane 399.3
    ethyl orthosilicate 49.21
    tributyl phosphate 52.52
    diacetone alcohol 196.92
    N,N-dimethylaniline 98.18
    acrylonitrile 198.36
    aniline 103.61
    1,3-propanediol 251.26
    bromobenzene 80.09
    dibromomethane 195.33
    1,1,2,2-tetrachloroethane 386.88
    2-methyl-cyclohexyl acetate 76.3
    tetrabutyl urea 74.94
    diisobutyl methanol 30.4
    2-phenylethanol 94.07
    styrene 41.24
    dioctyl adipate 76.49
    dimethyl sulfate 228.19
    ethyl butyrate 70.28
    methyl lactate 148.37
    butyl lactate 66.25
    diethyl carbonate 65.28
    propanediol butyl ether 144.24
    triethyl orthoformate 60.21
    p-tert-butyltoluene 23.55
    methyl 4-tert-butylbenzoate 112.9
    morpholine 533.62
    tert-butylamine 115.52
    n-dodecanol 27.08
    dimethoxymethane 356.79
    ethylene carbonate 177.72
    cyrene 171.54
    2-ethoxyethyl acetate 93.12
    2-ethylhexyl acetate 63.33
    1,2,4-trichlorobenzene 138.26
    4-methylpyridine 194.79
    dibutyl ether 57.12
    2,6-dimethyl-4-heptanol 30.4
    DEF 215.55
    dimethyl isosorbide 257.89
    tetrachloroethylene 175.86
    eugenol 116.87
    triacetin 146.41
    span 80 119.23
    1,4-butanediol 109.29
    1,1-dichloroethane 199.01
    2-methyl-1-pentanol 96.02
    methyl formate 248.61
    2-methyl-1-butanol 116.97
    n-decane 4.19
    butyronitrile 140.75
    3,7-dimethyl-1-octanol 54.99
    1-chlorooctane 27.1
    1-chlorotetradecane 12.08
    n-nonane 3.62
    undecane 3.39
    tert-butylcyclohexane 8.57
    cyclooctane 1.9
    cyclopentanol 173.57
    tetrahydropyran 275.0
    tert-amyl methyl ether 87.86
    2,5,8-trioxanonane 285.32
    1-hexene 30.42
    2-isopropoxyethanol 144.52
    2,2,2-trifluoroethanol 148.28
    methyl butyrate 123.08

    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