Methyl 3-oxo-3-phenylpropanoate

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  • Identifiers

    CAS number
    614-27-7

    Molecular formula
    C10H10O3

    SMILES
    COC(=O)CC(=O)C1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 77.07%
    Sweet 59.0%
    Balsamic 47.35%
    Honey 44.48%
    Caramellic 42.48%
    Floral 41.11%
    Spicy 38.97%
    Phenolic 35.83%
    Cherry 35.33%
    Berry 34.7%

     

    Flavor
    Sweet 61.24%
    Fruity 51.08%
    Floral 43.99%
    Balsam 40.87%
    Honey 37.12%
    Strawberry 35.31%
    Grape 32.44%
    Powdery 32.35%
    Wintergreen 28.95%
    Faint 26.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.88 (neutral)

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    278°C

    Flash point

    • 128.83 ˚C est.

  • Synonyms

    • methyl 3-oxo-3-phenylpropanoate
    • 614-27-7
    • Methyl benzoylacetate
    • MFCD00957180
    • methyl 3-oxo-3-phenyl-propanoate
    • NSC-407764
    • 3-oxo-3-phenyl-propionic acid methyl ester
    • Acetic acid, benzoyl-, methyl ester
    • 3-Oxo-3-phenylpropionic acid methyl ester
    • benzenepropanoic acid, beta-oxo-, methyl ester
    • Benzenepropanoic acid, .beta.-oxo-, methyl ester
    • SCHEMBL275775
    • METHYL 2-BENZOYLACETATE
    • methyl beta-oxobenzenepropanoate
    • Methyl3-oxo-3-phenylpropionate
    • SCHEMBL10544461
    • DTXSID00976958
    • Methyl 3-oxo-3-phenyl-propionate
    • NSC407764
    • AKOS005259847
    • AS-19206
    • BL009552
    • DA-32660
    • METHYL .BETA.-OXOBENZENEPROPANOATE
    • SY033453
    • CS-0019251
    • Methyl 3-oxo-3-phenylpropanoate, AldrichCPR
    • NS00042084
    • EN300-1126783
    • F306704
    • .BETA.-OXOBENZENEPROPANOIC ACID METHYL ESTER
    • InChI=1/C10H10O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6H,7H2,1H
    • 614-27-7

  • Applications

    Methyl 3-oxo-3-phenylpropanoate (CAS 614-27-7) is a beta-keto ester that is commonly used as an intermediate in organic synthesis. It serves as a building block for 1,3-dicarbonyl compounds and derivatives, supporting the synthesis of pharmaceutical and agrochemical intermediates. It is also used as a precursor for the synthesis of heterocyclic rings and related scaffolds in fragrance chemistry, as well as aroma materials. Additionally, due to its enolizable carbonyls, it is employed in polymer and resin syntheses to furnish functionalized beta-keto ester units used in coatings, inks, and related industrial formulations. The compound is typically used in research and development for route development and as a versatile starting material in synthetic chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 89.85
    methanol 137.53
    isopropanol 59.55
    water 0.87
    ethyl acetate 124.4
    n-propanol 53.43
    acetone 177.96
    n-butanol 39.62
    acetonitrile 160.17
    DMF 570.11
    toluene 39.33
    isobutanol 36.26
    1,4-dioxane 368.68
    methyl acetate 186.09
    THF 241.49
    2-butanone 129.76
    n-pentanol 28.51
    sec-butanol 40.52
    n-hexane 0.4
    ethylene glycol 70.69
    NMP 308.15
    cyclohexane 1.4
    DMSO 482.77
    n-butyl acetate 38.12
    n-octanol 11.11
    chloroform 207.66
    n-propyl acetate 44.72
    acetic acid 112.83
    dichloromethane 205.75
    cyclohexanone 123.2
    propylene glycol 65.6
    isopropyl acetate 49.6
    DMAc 609.83
    2-ethoxyethanol 121.21
    isopentanol 39.72
    n-heptane 0.55
    ethyl formate 78.65
    1,2-dichloroethane 139.72
    n-hexanol 23.43
    2-methoxyethanol 288.32
    isobutyl acetate 27.26
    tetrachloromethane 10.27
    n-pentyl acetate 15.06
    transcutol 365.53
    n-heptanol 10.85
    ethylbenzene 21.81
    MIBK 43.28
    2-propoxyethanol 91.52
    tert-butanol 102.22
    MTBE 45.2
    2-butoxyethanol 40.98
    propionic acid 82.07
    o-xylene 27.17
    formic acid 91.3
    diethyl ether 45.51
    m-xylene 22.08
    p-xylene 27.91
    chlorobenzene 56.93
    dimethyl carbonate 91.9
    n-octane 0.33
    formamide 212.6
    cyclopentanone 181.79
    2-pentanone 67.37
    anisole 97.92
    cyclopentyl methyl ether 63.66
    gamma-butyrolactone 238.47
    1-methoxy-2-propanol 157.33
    pyridine 193.23
    3-pentanone 59.5
    furfural 244.27
    n-dodecane 0.63
    diethylene glycol 131.47
    diisopropyl ether 8.94
    tert-amyl alcohol 59.98
    acetylacetone 131.52
    n-hexadecane 0.73
    acetophenone 80.05
    methyl propionate 128.34
    isopentyl acetate 36.49
    trichloroethylene 290.37
    n-nonanol 10.81
    cyclohexanol 40.83
    benzyl alcohol 72.37
    2-ethylhexanol 16.25
    isooctanol 10.08
    dipropyl ether 17.09
    1,2-dichlorobenzene 56.24
    ethyl lactate 37.21
    propylene carbonate 108.53
    n-methylformamide 203.38
    2-pentanol 21.25
    n-pentane 0.29
    1-propoxy-2-propanol 51.48
    1-methoxy-2-propyl acetate 69.76
    2-(2-methoxypropoxy) propanol 75.5
    mesitylene 11.75
    ε-caprolactone 104.92
    p-cymene 11.61
    epichlorohydrin 296.51
    1,1,1-trichloroethane 81.45
    2-aminoethanol 89.11
    morpholine-4-carbaldehyde 313.5
    sulfolane 267.23
    2,2,4-trimethylpentane 0.97
    2-methyltetrahydrofuran 129.21
    n-hexyl acetate 28.31
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 87.26
    sec-butyl acetate 32.62
    tert-butyl acetate 57.55
    decalin 2.42
    glycerin 130.11
    diglyme 201.61
    acrylic acid 91.55
    isopropyl myristate 13.6
    n-butyric acid 69.79
    acetyl acetate 81.88
    di(2-ethylhexyl) phthalate 21.29
    ethyl propionate 52.31
    nitromethane 359.25
    1,2-diethoxyethane 59.27
    benzonitrile 74.31
    trioctyl phosphate 11.64
    1-bromopropane 34.31
    gamma-valerolactone 252.06
    n-decanol 8.64
    triethyl phosphate 29.03
    4-methyl-2-pentanol 15.49
    propionitrile 84.3
    vinylene carbonate 108.84
    1,1,2-trichlorotrifluoroethane 220.23
    DMS 65.38
    cumene 14.82
    2-octanol 6.4
    2-hexanone 41.6
    octyl acetate 16.42
    limonene 14.18
    1,2-dimethoxyethane 217.17
    ethyl orthosilicate 24.49
    tributyl phosphate 16.95
    diacetone alcohol 100.78
    N,N-dimethylaniline 58.9
    acrylonitrile 136.0
    aniline 82.48
    1,3-propanediol 111.99
    bromobenzene 51.34
    dibromomethane 92.47
    1,1,2,2-tetrachloroethane 217.6
    2-methyl-cyclohexyl acetate 35.09
    tetrabutyl urea 26.09
    diisobutyl methanol 11.1
    2-phenylethanol 47.94
    styrene 30.79
    dioctyl adipate 28.54
    dimethyl sulfate 170.36
    ethyl butyrate 37.59
    methyl lactate 87.8
    butyl lactate 22.12
    diethyl carbonate 37.0
    propanediol butyl ether 46.61
    triethyl orthoformate 30.24
    p-tert-butyltoluene 11.08
    methyl 4-tert-butylbenzoate 51.08
    morpholine 328.88
    tert-butylamine 35.69
    n-dodecanol 7.1
    dimethoxymethane 218.44
    ethylene carbonate 80.85
    cyrene 85.08
    2-ethoxyethyl acetate 42.11
    2-ethylhexyl acetate 28.19
    1,2,4-trichlorobenzene 80.24
    4-methylpyridine 156.82
    dibutyl ether 15.16
    2,6-dimethyl-4-heptanol 11.1
    DEF 126.44
    dimethyl isosorbide 124.08
    tetrachloroethylene 105.52
    eugenol 54.31
    triacetin 51.78
    span 80 41.26
    1,4-butanediol 34.64
    1,1-dichloroethane 95.25
    2-methyl-1-pentanol 30.45
    methyl formate 159.16
    2-methyl-1-butanol 34.28
    n-decane 0.83
    butyronitrile 57.35
    3,7-dimethyl-1-octanol 15.43
    1-chlorooctane 5.84
    1-chlorotetradecane 3.09
    n-nonane 0.63
    undecane 0.71
    tert-butylcyclohexane 2.18
    cyclooctane 0.43
    cyclopentanol 53.08
    tetrahydropyran 115.92
    tert-amyl methyl ether 35.73
    2,5,8-trioxanonane 152.88
    1-hexene 4.62
    2-isopropoxyethanol 69.32
    2,2,2-trifluoroethanol 61.56
    methyl butyrate 65.31

    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