Ethyl alpha-benzylacetoacetate

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  • Identifiers

    CAS number
    620-79-1

    Molecular formula
    C13H16O3

    SMILES
    CCOC(=O)C(CC1=CC=CC=C1)C(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.86%
    Sweet 82.39%
    Floral 78.51%
    Balsamic 65.51%
    Spicy 55.87%
    Berry 52.51%
    Tropical 47.3%
    Honey 43.43%
    Green 40.14%
    Plum 39.74%

     

    Flavor
    Fruity 68.39%
    Sweet 43.89%
    Floral 43.3%
    Grape 34.65%
    Mild 30.81%
    Berry 28.88%
    Wine 27.67%
    Bitter 27.42%
    Strawberry 27.23%
    Honey 26.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.54 (neutral)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 276.00 °C. @ 760.00 mm Hg

    Flash point

    • 137.03 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Ethyl 2-benzylacetoacetate
    • 620-79-1
    • Ethyl 2-benzyl-3-oxobutanoate
    • Ethyl 2-acetyl-3-phenylpropionate
    • spicy acetoacetate
    • Ethyl alpha-benzylacetoacetate
    • Ethyl benzyl acetoacetate
    • Ethyl .alpha.-benzylacetoacetate
    • 2-Benzylacetoacetic Acid Ethyl Ester
    • Ethyl 3-oxo-2-benzylbutanoate
    • Ethyl benzylacetoacetate
    • FEMA No. 2416
    • Ethyl alpha-acetylhydrocinnamate
    • Ethyl .alpha.-acetylhydrocinnamate
    • Ethyl 2-acetyldihydrocinnamate
    • 7K3AI5O6H2
    • Ethyl alpha-acetylbenzenepropanoate
    • Hydrocinnamic acid, alpha-acetyl-, ethyl ester
    • EINECS 210-651-4
    • MFCD00009156
    • NSC-60581
    • Benzenepropanoic acid, alpha-acetyl-, ethyl ester
    • ETHYLBENZYL ACETOACETATE
    • AI3-07790
    • ethyl 2-acetyl-3-phenylpropanoate
    • Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester
    • NSC 60581
    • ETHYL-3-OXO-2-BENZYLBUTANOATE
    • (+/-)-ETHYL .ALPHA.-BENZYLACETOACETATE
    • ETHYL 2-ACETYL-3-PHENYLPROPANOATE [FHFI]
    • 2-Benzylacetoacetate
    • 2-Acetyl-3-phenylpropionic Acid Ethyl Ester
    • Ethyl-2-benzylacetoacetate
    • UNII-7K3AI5O6H2
    • Ethyl-a-benzylacetoacetate
    • ethyl ?-benzylacetoacetate
    • ethyl 2-benzylaceto-acetate
    • Hydrocinnamic acid, .alpha.-acetyl-, ethyl ester
    • SCHEMBL856250
    • ethyl 2-benzyl-3-oxo-butyrate
    • FEMA 2416
    • DTXSID00862307
    • CHEBI:168288
    • Ethyl 2-benzylacetoacetate, 97%
    • NSC60581
    • STR02085
    • BBL011458
    • STL146570
    • AKOS002673967
    • AKOS016046065
    • FE22967
    • 2-Benzyl-3-oxo-butyric acid ethyl ester
    • SY049593
    • DB-054053
    • Ethyl 2-acetyl-3-phenylpropionate, >=97%
    • B2008
    • NS00043227
    • (+/-)-ETHYL ALPHA-BENZYLACETOACETATE
    • D87683
    • EN300-1692345
    • Q27268438
    • F0001-1654
    • 210-651-4
    • a-Acetylbenzenepropanoic acid ethyl ester;2-Benzyl-3-oxobutanoic acid ethyl ester;Ethyl 2-acetyl-3-phenylpropanoate

  • Applications

    Ethyl alpha-benzylacetoacetate (CAS 620-79-1) is a versatile organic synthesis intermediate used across several industries. In fragrance and cosmetics, it serves as a building block for aroma compounds and for introducing beta-keto ester motifs in personal-care formulations; in pharmaceutical research, it provides a beta-dicarbonyl framework for the preparation of heterocycles and related medicinal candidates; in polymers and plastics, it offers a functional ester material suitable for further derivatization and as a precursor to functional monomers or crosslinking agents; in coatings and inks, it functions as a precursor for specialty polymer systems and surface coatings formulations; and in general industrial manufacturing, it is evaluated as a flexible intermediate for assembling complex organic molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 477.82
    methanol 806.53
    isopropanol 354.04
    water 1.62
    ethyl acetate 308.31
    n-propanol 324.21
    acetone 652.72
    n-butanol 280.66
    acetonitrile 480.75
    DMF 1239.15
    toluene 136.02
    isobutanol 235.25
    1,4-dioxane 808.59
    methyl acetate 347.99
    THF 727.95
    2-butanone 361.17
    n-pentanol 188.21
    sec-butanol 246.09
    n-hexane 6.33
    ethylene glycol 155.17
    NMP 803.26
    cyclohexane 16.7
    DMSO 1157.77
    n-butyl acetate 172.83
    n-octanol 63.0
    chloroform 1322.55
    n-propyl acetate 162.7
    acetic acid 513.12
    dichloromethane 1205.87
    cyclohexanone 563.75
    propylene glycol 209.41
    isopropyl acetate 166.99
    DMAc 995.35
    2-ethoxyethanol 305.99
    isopentanol 235.27
    n-heptane 3.13
    ethyl formate 235.45
    1,2-dichloroethane 721.86
    n-hexanol 144.7
    2-methoxyethanol 594.16
    isobutyl acetate 115.61
    tetrachloromethane 62.55
    n-pentyl acetate 83.69
    transcutol 817.2
    n-heptanol 56.22
    ethylbenzene 90.61
    MIBK 162.74
    2-propoxyethanol 277.24
    tert-butanol 384.89
    MTBE 187.19
    2-butoxyethanol 137.59
    propionic acid 319.08
    o-xylene 93.37
    formic acid 213.96
    diethyl ether 190.21
    m-xylene 92.67
    p-xylene 113.27
    chlorobenzene 273.46
    dimethyl carbonate 168.0
    n-octane 2.38
    formamide 353.54
    cyclopentanone 661.04
    2-pentanone 258.03
    anisole 248.21
    cyclopentyl methyl ether 244.7
    gamma-butyrolactone 748.36
    1-methoxy-2-propanol 379.57
    pyridine 495.46
    3-pentanone 194.31
    furfural 588.2
    n-dodecane 3.75
    diethylene glycol 305.41
    diisopropyl ether 41.73
    tert-amyl alcohol 251.0
    acetylacetone 356.05
    n-hexadecane 4.38
    acetophenone 229.7
    methyl propionate 261.1
    isopentyl acetate 153.24
    trichloroethylene 1274.67
    n-nonanol 55.29
    cyclohexanol 251.67
    benzyl alcohol 219.42
    2-ethylhexanol 78.39
    isooctanol 48.64
    dipropyl ether 67.76
    1,2-dichlorobenzene 247.69
    ethyl lactate 110.64
    propylene carbonate 385.01
    n-methylformamide 446.63
    2-pentanol 137.64
    n-pentane 3.64
    1-propoxy-2-propanol 165.05
    1-methoxy-2-propyl acetate 191.65
    2-(2-methoxypropoxy) propanol 176.79
    mesitylene 53.3
    ε-caprolactone 400.97
    p-cymene 43.55
    epichlorohydrin 849.22
    1,1,1-trichloroethane 420.89
    2-aminoethanol 261.28
    morpholine-4-carbaldehyde 655.89
    sulfolane 787.08
    2,2,4-trimethylpentane 6.61
    2-methyltetrahydrofuran 418.29
    n-hexyl acetate 142.9
    isooctane 4.71
    2-(2-butoxyethoxy)ethanol 225.78
    sec-butyl acetate 111.73
    tert-butyl acetate 173.63
    decalin 15.73
    glycerin 282.22
    diglyme 428.57
    acrylic acid 313.18
    isopropyl myristate 55.6
    n-butyric acid 359.37
    acetyl acetate 233.18
    di(2-ethylhexyl) phthalate 77.79
    ethyl propionate 148.86
    nitromethane 821.94
    1,2-diethoxyethane 178.96
    benzonitrile 245.8
    trioctyl phosphate 49.04
    1-bromopropane 245.85
    gamma-valerolactone 728.71
    n-decanol 43.15
    triethyl phosphate 78.33
    4-methyl-2-pentanol 77.66
    propionitrile 300.6
    vinylene carbonate 373.36
    1,1,2-trichlorotrifluoroethane 528.34
    DMS 184.17
    cumene 59.69
    2-octanol 37.28
    2-hexanone 180.77
    octyl acetate 73.1
    limonene 59.41
    1,2-dimethoxyethane 506.75
    ethyl orthosilicate 69.59
    tributyl phosphate 66.18
    diacetone alcohol 248.22
    N,N-dimethylaniline 148.87
    acrylonitrile 395.41
    aniline 239.52
    1,3-propanediol 329.41
    bromobenzene 278.36
    dibromomethane 671.77
    1,1,2,2-tetrachloroethane 1039.86
    2-methyl-cyclohexyl acetate 116.47
    tetrabutyl urea 91.51
    diisobutyl methanol 45.59
    2-phenylethanol 163.04
    styrene 124.14
    dioctyl adipate 99.13
    dimethyl sulfate 292.33
    ethyl butyrate 123.59
    methyl lactate 176.8
    butyl lactate 96.86
    diethyl carbonate 106.16
    propanediol butyl ether 153.75
    triethyl orthoformate 87.24
    p-tert-butyltoluene 40.88
    methyl 4-tert-butylbenzoate 156.69
    morpholine 812.18
    tert-butylamine 163.61
    n-dodecanol 33.9
    dimethoxymethane 439.51
    ethylene carbonate 312.22
    cyrene 209.57
    2-ethoxyethyl acetate 149.96
    2-ethylhexyl acetate 113.41
    1,2,4-trichlorobenzene 299.41
    4-methylpyridine 454.95
    dibutyl ether 71.46
    2,6-dimethyl-4-heptanol 45.59
    DEF 341.23
    dimethyl isosorbide 283.07
    tetrachloroethylene 552.02
    eugenol 163.84
    triacetin 170.5
    span 80 134.8
    1,4-butanediol 139.99
    1,1-dichloroethane 569.1
    2-methyl-1-pentanol 171.14
    methyl formate 366.41
    2-methyl-1-butanol 214.13
    n-decane 5.38
    butyronitrile 277.48
    3,7-dimethyl-1-octanol 66.28
    1-chlorooctane 39.23
    1-chlorotetradecane 17.14
    n-nonane 4.62
    undecane 4.36
    tert-butylcyclohexane 13.56
    cyclooctane 3.65
    cyclopentanol 270.91
    tetrahydropyran 480.16
    tert-amyl methyl ether 129.63
    2,5,8-trioxanonane 308.68
    1-hexene 54.32
    2-isopropoxyethanol 196.7
    2,2,2-trifluoroethanol 181.96
    methyl butyrate 223.11

    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