3-(Benzoyloxy)-2,4-pentanedione

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  • Identifiers

    CAS number
    4620-47-7

    Molecular formula
    C12H12O4

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 64.79%
    Caramellic 57.4%
    Fruity 57.06%
    Creamy 43.14%
    Balsamic 36.47%
    Buttery 36.45%
    Vanilla 35.97%
    Floral 35.12%
    Honey 34.17%
    Burnt 34.07%

     

    Flavor
    Fruity 60.03%
    Sweet 38.72%
    Creamy 35.36%
    Caramel 29.71%
    Buttery 29.24%
    Grape 26.94%
    Powdery 24.28%
    Musty 23.48%
    Odorless 23.2%
    Very mild 22.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.63 (neutral)

    Molecular weight
    220.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point

    • 136.58 ˚C est.

  • Synonyms

    • 2,4-dioxopentan-3-yl benzoate
    • 4620-47-7
    • 3-(BENZOYLOXY)-2,4-PENTANEDIONE
    • NSC58119
    • 2, 3-(benzoyloxy)-
    • 2, 3-hydroxy-, benzoate
    • 1-acetyl-2-oxopropyl benzoate
    • 3-benzoyloxy-2,4-pentanedione
    • SCHEMBL2659176
    • 3-benzoyloxy-2,4-pentane-dione
    • DTXSID80196773
    • NSC 58119
    • NSC-58119
    • benzoic acid 1-acetyl-2-oxo-propyl ester
    • DS-003609
    • 4620-47-7

  • Applications

    3-(Benzoyloxy)-2,4-pentanedione (CAS 4620-47-7) is primarily used as an intermediate in the synthesis of pharmaceuticals and agrochemicals; it serves as a protected 1,3-dicarbonyl building block, enabling condensations and heterocycle formation in organic synthesis; it is also a precursor to metal complexes and catalytic systems in coordination chemistry; it is evaluated as a functional precursor for polymer synthesis and materials containing 1,3-dicarbonyl motifs; and it may be considered for research and development in materials chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.87
    methanol 119.8
    isopropanol 59.04
    water 0.61
    ethyl acetate 133.98
    n-propanol 61.74
    acetone 203.43
    n-butanol 61.28
    acetonitrile 152.22
    DMF 433.88
    toluene 104.63
    isobutanol 50.06
    1,4-dioxane 307.11
    methyl acetate 164.24
    THF 330.64
    2-butanone 155.66
    n-pentanol 57.64
    sec-butanol 70.94
    n-hexane 9.35
    ethylene glycol 23.38
    NMP 382.44
    cyclohexane 15.71
    DMSO 323.04
    n-butyl acetate 90.63
    n-octanol 29.8
    chloroform 337.28
    n-propyl acetate 90.14
    acetic acid 182.09
    dichloromethane 325.66
    cyclohexanone 223.12
    propylene glycol 21.2
    isopropyl acetate 76.53
    DMAc 526.73
    2-ethoxyethanol 140.34
    isopentanol 67.83
    n-heptane 4.62
    ethyl formate 97.99
    1,2-dichloroethane 252.23
    n-hexanol 53.61
    2-methoxyethanol 210.57
    isobutyl acetate 49.5
    tetrachloromethane 22.35
    n-pentyl acetate 41.68
    transcutol 333.6
    n-heptanol 26.57
    ethylbenzene 70.41
    MIBK 75.51
    2-propoxyethanol 115.74
    tert-butanol 123.96
    MTBE 101.81
    2-butoxyethanol 60.88
    propionic acid 80.43
    o-xylene 73.01
    formic acid 88.96
    diethyl ether 116.76
    m-xylene 59.3
    p-xylene 81.1
    chlorobenzene 114.42
    dimethyl carbonate 83.64
    n-octane 3.22
    formamide 187.09
    cyclopentanone 258.35
    2-pentanone 115.28
    anisole 139.88
    cyclopentyl methyl ether 131.5
    gamma-butyrolactone 317.42
    1-methoxy-2-propanol 114.9
    pyridine 224.57
    3-pentanone 110.2
    furfural 271.16
    n-dodecane 3.4
    diethylene glycol 116.77
    diisopropyl ether 29.45
    tert-amyl alcohol 112.27
    acetylacetone 161.13
    n-hexadecane 3.95
    acetophenone 135.27
    methyl propionate 123.89
    isopentyl acetate 77.44
    trichloroethylene 425.98
    n-nonanol 28.55
    cyclohexanol 95.17
    benzyl alcohol 102.41
    2-ethylhexanol 40.28
    isooctanol 23.39
    dipropyl ether 45.55
    1,2-dichlorobenzene 109.97
    ethyl lactate 54.45
    propylene carbonate 163.21
    n-methylformamide 161.8
    2-pentanol 46.43
    n-pentane 5.46
    1-propoxy-2-propanol 69.96
    1-methoxy-2-propyl acetate 87.74
    2-(2-methoxypropoxy) propanol 90.98
    mesitylene 34.95
    ε-caprolactone 186.1
    p-cymene 29.13
    epichlorohydrin 329.68
    1,1,1-trichloroethane 142.19
    2-aminoethanol 46.03
    morpholine-4-carbaldehyde 326.27
    sulfolane 307.82
    2,2,4-trimethylpentane 6.52
    2-methyltetrahydrofuran 226.51
    n-hexyl acetate 67.21
    isooctane 3.09
    2-(2-butoxyethoxy)ethanol 103.28
    sec-butyl acetate 62.86
    tert-butyl acetate 86.97
    decalin 14.46
    glycerin 50.31
    diglyme 222.72
    acrylic acid 91.71
    isopropyl myristate 30.17
    n-butyric acid 97.26
    acetyl acetate 104.65
    di(2-ethylhexyl) phthalate 36.37
    ethyl propionate 92.79
    nitromethane 333.39
    1,2-diethoxyethane 100.86
    benzonitrile 115.3
    trioctyl phosphate 23.97
    1-bromopropane 109.09
    gamma-valerolactone 301.21
    n-decanol 22.49
    triethyl phosphate 48.21
    4-methyl-2-pentanol 32.72
    propionitrile 106.05
    vinylene carbonate 155.68
    1,1,2-trichlorotrifluoroethane 192.38
    DMS 97.16
    cumene 41.06
    2-octanol 19.62
    2-hexanone 88.58
    octyl acetate 37.02
    limonene 40.58
    1,2-dimethoxyethane 293.2
    ethyl orthosilicate 44.53
    tributyl phosphate 33.22
    diacetone alcohol 104.45
    N,N-dimethylaniline 100.14
    acrylonitrile 144.31
    aniline 103.93
    1,3-propanediol 76.96
    bromobenzene 114.14
    dibromomethane 205.57
    1,1,2,2-tetrachloroethane 348.28
    2-methyl-cyclohexyl acetate 64.66
    tetrabutyl urea 47.86
    diisobutyl methanol 26.81
    2-phenylethanol 79.18
    styrene 87.66
    dioctyl adipate 50.04
    dimethyl sulfate 141.67
    ethyl butyrate 71.33
    methyl lactate 66.24
    butyl lactate 41.17
    diethyl carbonate 61.36
    propanediol butyl ether 57.19
    triethyl orthoformate 55.3
    p-tert-butyltoluene 28.36
    methyl 4-tert-butylbenzoate 79.9
    morpholine 300.99
    tert-butylamine 66.45
    n-dodecanol 18.54
    dimethoxymethane 209.13
    ethylene carbonate 130.37
    cyrene 106.56
    2-ethoxyethyl acetate 70.99
    2-ethylhexyl acetate 62.41
    1,2,4-trichlorobenzene 137.23
    4-methylpyridine 235.21
    dibutyl ether 45.24
    2,6-dimethyl-4-heptanol 26.81
    DEF 182.59
    dimethyl isosorbide 156.25
    tetrachloroethylene 210.86
    eugenol 80.39
    triacetin 82.92
    span 80 58.81
    1,4-butanediol 33.87
    1,1-dichloroethane 172.82
    2-methyl-1-pentanol 68.11
    methyl formate 148.4
    2-methyl-1-butanol 69.09
    n-decane 5.29
    butyronitrile 91.78
    3,7-dimethyl-1-octanol 36.58
    1-chlorooctane 24.62
    1-chlorotetradecane 11.73
    n-nonane 4.61
    undecane 4.13
    tert-butylcyclohexane 10.58
    cyclooctane 4.74
    cyclopentanol 83.91
    tetrahydropyran 209.42
    tert-amyl methyl ether 99.44
    2,5,8-trioxanonane 162.89
    1-hexene 42.03
    2-isopropoxyethanol 92.57
    2,2,2-trifluoroethanol 80.21
    methyl butyrate 123.77

    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