Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester

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  • Identifiers

    CAS number
    67801-43-8

    Molecular formula
    C16H14O3

    SMILES
    CC1=CC=C(C=C1)OC(=O)CC(=O)C2=CC=CC=C2

  • Odor profile

    Fragrance
    Floral 61.78%
    Honey 57.94%
    Balsamic 56.6%
    Phenolic 47.73%
    Animal 42.19%
    Sweet 38.56%
    Powdery 35.98%
    Aromatic 34.41%
    Fruity 32.57%
    Spicy 30.51%

     

    Flavor
    Sweet 63.25%
    Balsam 49.73%
    Honey 41.13%
    Floral 36.24%
    Powdery 36.04%
    Balsamic 34.36%
    Faint 33.11%
    Wintergreen 30.33%
    Herbal 28.81%
    Mild 28.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.69 (neutral)

    Molecular weight
    254.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    374°C

    Flash point

    • 179.61 ˚C est.

  • Synonyms

    • 67801-43-8
    • Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester
    • p-Tolyl 3-oxo-3-phenylpropionate
    • EINECS 267-164-5
    • (4-methylphenyl) 3-oxo-3-phenylpropanoate
    • Benzenepropanoic acid, .beta.-oxo-, 4-methylphenyl ester
    • DTXSID9070618
    • SCHEMBL9957160
    • DTXCID0045042
    • MWPINOUUZCUQDV-UHFFFAOYSA-N
    • p-tolyl 3-oxo-3-phenylpropanoate
    • NS00012133
    • 267-164-5

  • Applications

    Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester (CAS 67801-43-8) is primarily used as an organic synthesis intermediate. It provides a versatile beta-keto ester scaffold for further transformations (enolate chemistry, acylations, condensations) and serves as a building block for diverse beta-dicarbonyl compounds. In industry, it may be used as a precursor in the manufacture of pharmaceuticals and agrochemicals, as well as a functional intermediate in polymer, plastic, and coating formulations. In addition, the aryl (4-methylphenyl) ester moiety may make it suitable for fragrance chemistry or formulation work, depending on applicable regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.73
    methanol 93.0
    isopropanol 26.73
    water 0.05
    ethyl acetate 123.57
    n-propanol 47.05
    acetone 292.27
    n-butanol 31.13
    acetonitrile 184.96
    DMF 610.39
    toluene 32.81
    isobutanol 24.48
    1,4-dioxane 224.9
    methyl acetate 183.56
    THF 545.22
    2-butanone 208.46
    n-pentanol 25.3
    sec-butanol 26.42
    n-hexane 0.45
    ethylene glycol 24.99
    NMP 375.54
    cyclohexane 0.54
    DMSO 994.46
    n-butyl acetate 65.4
    n-octanol 7.43
    chloroform 416.65
    n-propyl acetate 57.14
    acetic acid 86.42
    dichloromethane 437.01
    cyclohexanone 175.39
    propylene glycol 37.35
    isopropyl acetate 60.91
    DMAc 790.26
    2-ethoxyethanol 109.0
    isopentanol 30.08
    n-heptane 0.47
    ethyl formate 61.9
    1,2-dichloroethane 341.95
    n-hexanol 21.23
    2-methoxyethanol 213.93
    isobutyl acetate 36.72
    tetrachloromethane 9.57
    n-pentyl acetate 20.3
    transcutol 543.56
    n-heptanol 8.33
    ethylbenzene 21.54
    MIBK 63.56
    2-propoxyethanol 102.82
    tert-butanol 39.87
    MTBE 46.36
    2-butoxyethanol 41.02
    propionic acid 64.14
    o-xylene 19.74
    formic acid 45.43
    diethyl ether 53.46
    m-xylene 17.53
    p-xylene 25.87
    chlorobenzene 92.13
    dimethyl carbonate 119.28
    n-octane 0.22
    formamide 146.08
    cyclopentanone 357.7
    2-pentanone 109.9
    anisole 126.83
    cyclopentyl methyl ether 88.78
    gamma-butyrolactone 357.75
    1-methoxy-2-propanol 136.9
    pyridine 201.27
    3-pentanone 98.5
    furfural 275.46
    n-dodecane 0.45
    diethylene glycol 101.77
    diisopropyl ether 10.69
    tert-amyl alcohol 32.54
    acetylacetone 221.13
    n-hexadecane 0.54
    acetophenone 101.07
    methyl propionate 150.53
    isopentyl acetate 60.11
    trichloroethylene 630.68
    n-nonanol 8.02
    cyclohexanol 23.59
    benzyl alcohol 67.49
    2-ethylhexanol 15.21
    isooctanol 8.6
    dipropyl ether 28.78
    1,2-dichlorobenzene 93.69
    ethyl lactate 42.35
    propylene carbonate 137.57
    n-methylformamide 196.0
    2-pentanol 15.45
    n-pentane 0.24
    1-propoxy-2-propanol 63.45
    1-methoxy-2-propyl acetate 119.12
    2-(2-methoxypropoxy) propanol 95.43
    mesitylene 9.44
    ε-caprolactone 125.97
    p-cymene 12.17
    epichlorohydrin 615.1
    1,1,1-trichloroethane 135.46
    2-aminoethanol 47.92
    morpholine-4-carbaldehyde 309.09
    sulfolane 470.3
    2,2,4-trimethylpentane 0.83
    2-methyltetrahydrofuran 170.74
    n-hexyl acetate 35.49
    isooctane 0.64
    2-(2-butoxyethoxy)ethanol 109.44
    sec-butyl acetate 42.74
    tert-butyl acetate 76.84
    decalin 1.82
    glycerin 69.66
    diglyme 266.72
    acrylic acid 74.4
    isopropyl myristate 17.47
    n-butyric acid 62.11
    acetyl acetate 84.0
    di(2-ethylhexyl) phthalate 25.84
    ethyl propionate 69.0
    nitromethane 451.1
    1,2-diethoxyethane 106.04
    benzonitrile 77.67
    trioctyl phosphate 12.73
    1-bromopropane 70.62
    gamma-valerolactone 342.82
    n-decanol 6.38
    triethyl phosphate 37.52
    4-methyl-2-pentanol 13.52
    propionitrile 88.47
    vinylene carbonate 118.4
    1,1,2-trichlorotrifluoroethane 259.02
    DMS 96.79
    cumene 13.99
    2-octanol 4.61
    2-hexanone 69.23
    octyl acetate 21.17
    limonene 15.22
    1,2-dimethoxyethane 230.24
    ethyl orthosilicate 31.18
    tributyl phosphate 21.42
    diacetone alcohol 103.0
    N,N-dimethylaniline 66.59
    acrylonitrile 153.28
    aniline 73.41
    1,3-propanediol 60.09
    bromobenzene 92.72
    dibromomethane 203.6
    1,1,2,2-tetrachloroethane 444.94
    2-methyl-cyclohexyl acetate 47.48
    tetrabutyl urea 33.25
    diisobutyl methanol 11.6
    2-phenylethanol 51.61
    styrene 34.8
    dioctyl adipate 41.76
    dimethyl sulfate 244.45
    ethyl butyrate 53.76
    methyl lactate 89.11
    butyl lactate 28.53
    diethyl carbonate 48.44
    propanediol butyl ether 41.83
    triethyl orthoformate 42.02
    p-tert-butyltoluene 11.6
    methyl 4-tert-butylbenzoate 64.16
    morpholine 266.22
    tert-butylamine 15.97
    n-dodecanol 5.26
    dimethoxymethane 308.35
    ethylene carbonate 88.31
    cyrene 91.79
    2-ethoxyethyl acetate 63.3
    2-ethylhexyl acetate 43.81
    1,2,4-trichlorobenzene 123.25
    4-methylpyridine 163.46
    dibutyl ether 19.26
    2,6-dimethyl-4-heptanol 11.6
    DEF 148.08
    dimethyl isosorbide 195.23
    tetrachloroethylene 168.15
    eugenol 63.55
    triacetin 76.35
    span 80 48.31
    1,4-butanediol 21.57
    1,1-dichloroethane 185.09
    2-methyl-1-pentanol 27.77
    methyl formate 142.25
    2-methyl-1-butanol 28.27
    n-decane 0.59
    butyronitrile 61.7
    3,7-dimethyl-1-octanol 13.26
    1-chlorooctane 5.63
    1-chlorotetradecane 2.87
    n-nonane 0.45
    undecane 0.5
    tert-butylcyclohexane 1.78
    cyclooctane 0.22
    cyclopentanol 37.4
    tetrahydropyran 109.98
    tert-amyl methyl ether 40.81
    2,5,8-trioxanonane 195.05
    1-hexene 6.05
    2-isopropoxyethanol 63.33
    2,2,2-trifluoroethanol 40.53
    methyl butyrate 81.67

    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