1-Phenyl-1,2-propanedione

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  • Identifiers

    CAS number
    579-07-7

    Molecular formula
    C9H8O2

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 86.38%
    Caramellic 62.58%
    Creamy 62.06%
    Spicy 51.52%
    Honey 51.12%
    Vanilla 49.89%
    Balsamic 47.68%
    Buttery 47.1%
    Coumarinic 43.83%
    Almond 41.59%

     

    Flavor
    Sweet 42.11%
    Honey 41.18%
    Balsam 38.29%
    Nutty 33.04%
    Almond 32.35%
    Buttery 30.9%
    Faint 30.64%
    Creamy 29.95%
    Powdery 28.29%
    Balsamic 27.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.33 (neutral)

    Molecular weight
    148.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • < 20 °C

    Boiling point

    • 103.00 to 105.00 °C. @ 14.00 mm Hg

    Flash point

    • 97.65 ˚C est.

    Solubility expt.

    • 2.6 mg/mL at 20 °C
    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 1-PHENYL-1,2-PROPANEDIONE
    • 1-Phenylpropane-1,2-dione
    • 579-07-7
    • Acetylbenzoyl
    • Acetyl benzoyl
    • Benzoylacetyl
    • Pyruvophenone
    • 1,2-Propanedione, 1-phenyl-
    • Methylphenylglyoxal
    • Benzoyl methyl ketone
    • Phenylmethyldiketone
    • 3-Phenyl-2,3-propanedione
    • Methyl phenyl diketone
    • Methyl phenyl glyoxal
    • Phenyl methyl diketone
    • FEMA No. 3226
    • 1-phenyl-1,2-propandione
    • 1-Phenyl-propane-1,2-dione
    • CCRIS 6297
    • ZB5XA3GD0I
    • NSC 7643
    • EINECS 209-435-2
    • MFCD00008755
    • CHEBI:63552
    • AI3-23868
    • NSC-7643
    • 2-OXOPROPIOPHENONE
    • 1-phenyl-1,2-dioxopropane
    • DTXSID3060372
    • 1-PHENYL-2-OXOPROPAN-1-ONE
    • 1-PHENYL-1,2-PROPANEDIONE [FHFI]
    • UNII-ZB5XA3GD0I
    • phenyl-propane dione
    • 1Phenylpropane1,2dione
    • 3Phenyl2,3propanedione
    • alpha-keto-propiophenone
    • Phenyl-1,2-Propanedione
    • 1,2Propanedione, 1phenyl
    • 1-PHENYLPROPANEDIONE
    • SCHEMBL180411
    • CHEMBL192258
    • SCHEMBL8670415
    • DTXCID2042278
    • BDBM22724
    • FEMA 3226
    • NSC7643
    • 1-Phenyl-1,2-propanedione, 99%
    • s6009
    • AKOS003382258
    • CS-W019544
    • HY-W018758
    • 1-Phenyl-1,2-propanedione, 98%, FG
    • AS-11744
    • SY036428
    • DB-003204
    • NS00022411
    • P0210
    • EN300-98681
    • C17268
    • F11432
    • A831668
    • Q27132685
    • Z1255485389
    • 209-435-2

  • Applications

    1-Phenyl-1,2-propanedione (CAS 579-07-7) is employed as a type-I photoinitiator in UV-curable resin systems for rapid crosslinking, serves as a synthetic intermediate in medicinal chemistry (e.g., for building pyrazole, oxazole, and benzodiazepine derivatives), acts as a precursor to warm-sweet fragrance notes in perfumery and flavor formulations, and is used in studies of redox mechanisms and the preparation of luminescent organic materials; on a laboratory scale it also functions as a model compound for probing enzyme-mediated aldehyde-ketone transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 237.48
    methanol 298.6
    isopropanol 160.63
    water 8.69
    ethyl acetate 436.46
    n-propanol 173.83
    acetone 684.25
    n-butanol 165.69
    acetonitrile 636.26
    DMF 1210.62
    toluene 256.12
    isobutanol 135.17
    1,4-dioxane 649.02
    methyl acetate 546.24
    THF 499.2
    2-butanone 467.95
    n-pentanol 140.73
    sec-butanol 165.43
    n-hexane 40.1
    ethylene glycol 122.79
    NMP 832.42
    cyclohexane 69.79
    DMSO 737.85
    n-butyl acetate 320.4
    n-octanol 192.39
    chloroform 1351.0
    n-propyl acetate 327.59
    acetic acid 299.11
    dichloromethane 1766.77
    cyclohexanone 627.66
    propylene glycol 72.37
    isopropyl acetate 218.08
    DMAc 814.73
    2-ethoxyethanol 276.72
    isopentanol 140.73
    n-heptane 56.1
    ethyl formate 490.83
    1,2-dichloroethane 1049.34
    n-hexanol 172.96
    2-methoxyethanol 394.06
    isobutyl acetate 158.23
    tetrachloromethane 207.15
    n-pentyl acetate 211.17
    transcutol 713.37
    n-heptanol 133.46
    ethylbenzene 215.91
    MIBK 206.08
    2-propoxyethanol 275.87
    tert-butanol 189.84
    MTBE 183.1
    2-butoxyethanol 204.43
    propionic acid 282.41
    o-xylene 243.19
    formic acid 143.49
    diethyl ether 265.39
    m-xylene 223.04
    p-xylene 279.05
    chlorobenzene 422.73
    dimethyl carbonate 271.18
    n-octane 37.58
    formamide 379.11
    cyclopentanone 710.78
    2-pentanone 371.14
    anisole 374.66
    cyclopentyl methyl ether 254.46
    gamma-butyrolactone 824.89
    1-methoxy-2-propanol 251.6
    pyridine 609.94
    3-pentanone 336.71
    furfural 760.75
    n-dodecane 36.31
    diethylene glycol 270.69
    diisopropyl ether 85.83
    tert-amyl alcohol 178.54
    acetylacetone 456.86
    n-hexadecane 41.43
    acetophenone 376.54
    methyl propionate 405.8
    isopentyl acetate 235.75
    trichloroethylene 1692.97
    n-nonanol 159.12
    cyclohexanol 189.57
    benzyl alcohol 247.98
    2-ethylhexanol 142.14
    isooctanol 108.68
    dipropyl ether 192.92
    1,2-dichlorobenzene 431.71
    ethyl lactate 161.89
    propylene carbonate 498.35
    n-methylformamide 620.77
    2-pentanol 116.96
    n-pentane 38.5
    1-propoxy-2-propanol 208.36
    1-methoxy-2-propyl acetate 254.93
    2-(2-methoxypropoxy) propanol 235.42
    mesitylene 157.02
    ε-caprolactone 487.26
    p-cymene 135.28
    epichlorohydrin 827.61
    1,1,1-trichloroethane 702.51
    2-aminoethanol 141.88
    morpholine-4-carbaldehyde 740.1
    sulfolane 838.77
    2,2,4-trimethylpentane 26.2
    2-methyltetrahydrofuran 367.25
    n-hexyl acetate 328.53
    isooctane 22.81
    2-(2-butoxyethoxy)ethanol 303.4
    sec-butyl acetate 171.82
    tert-butyl acetate 211.57
    decalin 56.22
    glycerin 124.94
    diglyme 636.36
    acrylic acid 281.24
    isopropyl myristate 140.97
    n-butyric acid 295.25
    acetyl acetate 286.5
    di(2-ethylhexyl) phthalate 112.28
    ethyl propionate 295.25
    nitromethane 888.9
    1,2-diethoxyethane 308.56
    benzonitrile 446.83
    trioctyl phosphate 95.67
    1-bromopropane 410.14
    gamma-valerolactone 689.57
    n-decanol 127.09
    triethyl phosphate 138.89
    4-methyl-2-pentanol 78.29
    propionitrile 400.58
    vinylene carbonate 549.86
    1,1,2-trichlorotrifluoroethane 444.39
    DMS 308.02
    cumene 149.47
    2-octanol 118.04
    2-hexanone 277.63
    octyl acetate 184.13
    limonene 172.26
    1,2-dimethoxyethane 583.55
    ethyl orthosilicate 123.88
    tributyl phosphate 114.5
    diacetone alcohol 236.33
    N,N-dimethylaniline 270.99
    acrylonitrile 631.65
    aniline 238.91
    1,3-propanediol 183.3
    bromobenzene 480.02
    dibromomethane 1045.18
    1,1,2,2-tetrachloroethane 1060.55
    2-methyl-cyclohexyl acetate 175.8
    tetrabutyl urea 170.29
    diisobutyl methanol 98.2
    2-phenylethanol 224.34
    styrene 266.83
    dioctyl adipate 185.72
    dimethyl sulfate 400.28
    ethyl butyrate 290.22
    methyl lactate 200.57
    butyl lactate 154.77
    diethyl carbonate 228.86
    propanediol butyl ether 199.85
    triethyl orthoformate 171.27
    p-tert-butyltoluene 123.88
    methyl 4-tert-butylbenzoate 269.78
    morpholine 480.3
    tert-butylamine 133.54
    n-dodecanol 105.19
    dimethoxymethane 490.65
    ethylene carbonate 437.68
    cyrene 226.41
    2-ethoxyethyl acetate 270.8
    2-ethylhexyl acetate 187.51
    1,2,4-trichlorobenzene 436.24
    4-methylpyridine 541.98
    dibutyl ether 213.61
    2,6-dimethyl-4-heptanol 98.2
    DEF 537.69
    dimethyl isosorbide 363.48
    tetrachloroethylene 766.21
    eugenol 255.59
    triacetin 305.73
    span 80 182.37
    1,4-butanediol 104.76
    1,1-dichloroethane 823.45
    2-methyl-1-pentanol 129.86
    methyl formate 619.44
    2-methyl-1-butanol 141.31
    n-decane 54.16
    butyronitrile 370.93
    3,7-dimethyl-1-octanol 145.89
    1-chlorooctane 180.88
    1-chlorotetradecane 79.84
    n-nonane 56.43
    undecane 43.25
    tert-butylcyclohexane 47.98
    cyclooctane 32.25
    cyclopentanol 198.7
    tetrahydropyran 367.15
    tert-amyl methyl ether 169.2
    2,5,8-trioxanonane 431.99
    1-hexene 126.92
    2-isopropoxyethanol 197.98
    2,2,2-trifluoroethanol 177.69
    methyl butyrate 412.17

    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