1-Phenyl-1,2-propanedione-2-oxime

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  • Identifiers

    CAS number
    119-51-7

    Molecular formula
    C9H9NO2

    SMILES
    C/C(=N\O)/C(=O)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 39.4%
    Nutty 33.71%
    Spicy 33.06%
    Caramellic 31.98%
    Floral 30.73%
    Almond 30.48%
    Roasted 29.39%
    Burnt 28.06%
    Green 27.15%
    Bitter 26.65%

     

    Flavor
    Nutty 34.3%
    Bitter 31.3%
    Odorless 29.13%
    Popcorn 24.42%
    Honey 23.73%
    Bread crust 22.44%
    Roasted peanuts 21.69%
    Musty 21.68%
    Nitrile 21.67%
    Taco 21.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.13 (weak base)

    Molecular weight
    163.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 127.93 ˚C est.

  • Synonyms

    • 1-Phenyl-1,2-propanedione-2-oxime
    • Alpha-isonitropropiophenone
    • DTXSID5051602
    • RefChem:435486
    • DTXCID6030154
    • 119-51-7
    • 2-(Hydroxyimino)propiophenone
    • Isonitrosopropiophenone
    • 2-(hydroxyimino)-1-phenylpropan-1-one
    • 2-Isonitrosopropiophenone
    • 2-Hydroxyiminopropiophenone
    • PROPIOPHENONE, ISONITROSO-
    • alpha-Isonitrosopropiophenone
    • 17019-26-0
    • 153337-78-1
    • (2E)-2-hydroxyimino-1-phenylpropan-1-one
    • 1,2-Propanedione, 1-phenyl-, 2-oxime, (E)-
    • 1-Phenyl-1,2-propanedione 2-oxime
    • .alpha.-Oximinopropiophenone
    • 1,2-Propanedione, 1-phenyl-, 2-oxime
    • (E)-2-(hydroxyimino)-1-phenylpropan-1-one
    • NSC-5410
    • MFCD00002115
    • (2E)-2-hydroxyimino-1-phenyl-propan-1-one
    • alpha-Oximinopropiophenone
    • NSC 5410
    • RA 58
    • EINECS 204-329-2
    • BRN 0509304
    • AI3-07282
    • 2-(Hydroxyimino)-1-phenyl-1-propanone
    • -Isonitrosopropiophenone
    • Nitroxide,1-methyl-2-oxo-2-phenylethylidene (9CI)
    • 1, 1-phenyl-, 2-oxime
    • alpha -Isonitrosopropiophenone
    • 4-07-00-02143 (Beilstein Handbook Reference)
    • .alpha.-Isonitrosopropiophenone
    • 59GC6L8L6W
    • SCHEMBL1049892
    • HMS552M18
    • YPINLRNGSGGJJT-JXMROGBWSA-
    • NSC5410
    • SBB003926
    • 1-Phenyl-,2-oxime-1,2-propanedione
    • 1-Phenyl-1,2-propanedione, 2-oxime
    • AKOS005203487
    • AS-10538
    • SY051499
    • SY272121
    • (2E)-1-Phenyl-1,2-propanedione 2-oxime
    • (E)-2-(Hydroxyimino)-1-phenyl-1-propanone
    • CS-0314307
    • NS00023862
    • P0211
    • ST50406547
    • (2E)-1-Phenyl-1,2-propanedione 2-oxime #
    • (2E)-2-(Hydroxyimino)-1-phenylpropan-1-one
    • D91925
    • 1,2-Propanedione, 1-phenyl-, 2-oxime, (2E)-
    • 119P517
    • F320741
    • InChI=1/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3/b10-7+
    • 119-51-7

  • Applications

    1-Phenyl-1,2-propanedione-2-oxime (CAS 119-51-7) is primarily used as an organic-synthesis intermediate, enabling access to more complex β-diketone–derived structures and heterocycles via oxime chemistry. It functions as a versatile chelating/ligand precursor for transition-metal ions, forming stable metal complexes that are studied in catalysis and analytical chemistry. It is also evaluated as a precursor for metal-complex materials that may find use in coatings, inks, and advanced electronic materials. In research settings, it serves as a reagent in coordination chemistry and in the development of catalyst systems, and it may be used as an intermediate in the synthesis of pharmaceutical or agrochemical candidates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 126.03
    methanol 146.07
    isopropanol 96.31
    water 0.88
    ethyl acetate 164.17
    n-propanol 97.57
    acetone 350.31
    n-butanol 87.92
    acetonitrile 245.26
    DMF 801.03
    toluene 113.58
    isobutanol 70.71
    1,4-dioxane 264.09
    methyl acetate 224.74
    THF 305.56
    2-butanone 274.04
    n-pentanol 75.04
    sec-butanol 85.7
    n-hexane 4.25
    ethylene glycol 55.1
    NMP 500.08
    cyclohexane 7.19
    DMSO 714.01
    n-butyl acetate 110.54
    n-octanol 59.33
    chloroform 531.76
    n-propyl acetate 120.61
    acetic acid 148.07
    dichloromethane 780.49
    cyclohexanone 343.5
    propylene glycol 41.91
    isopropyl acetate 83.86
    DMAc 465.52
    2-ethoxyethanol 157.9
    isopentanol 83.55
    n-heptane 4.72
    ethyl formate 178.39
    1,2-dichloroethane 520.39
    n-hexanol 71.59
    2-methoxyethanol 229.59
    isobutyl acetate 56.36
    tetrachloromethane 45.17
    n-pentyl acetate 73.61
    transcutol 496.35
    n-heptanol 49.9
    ethylbenzene 72.67
    MIBK 101.19
    2-propoxyethanol 131.61
    tert-butanol 127.95
    MTBE 87.55
    2-butoxyethanol 101.11
    propionic acid 130.65
    o-xylene 93.31
    formic acid 72.58
    diethyl ether 87.67
    m-xylene 86.04
    p-xylene 87.8
    chlorobenzene 183.02
    dimethyl carbonate 101.09
    n-octane 3.77
    formamide 226.57
    cyclopentanone 446.81
    2-pentanone 183.78
    anisole 148.7
    cyclopentyl methyl ether 127.87
    gamma-butyrolactone 486.13
    1-methoxy-2-propanol 155.16
    pyridine 301.49
    3-pentanone 138.05
    furfural 416.19
    n-dodecane 4.4
    diethylene glycol 128.11
    diisopropyl ether 25.01
    tert-amyl alcohol 107.31
    acetylacetone 198.09
    n-hexadecane 5.21
    acetophenone 157.27
    methyl propionate 167.63
    isopentyl acetate 89.86
    trichloroethylene 949.01
    n-nonanol 51.07
    cyclohexanol 88.8
    benzyl alcohol 124.05
    2-ethylhexanol 51.38
    isooctanol 42.85
    dipropyl ether 45.11
    1,2-dichlorobenzene 171.86
    ethyl lactate 65.72
    propylene carbonate 234.36
    n-methylformamide 371.59
    2-pentanol 59.51
    n-pentane 3.71
    1-propoxy-2-propanol 96.08
    1-methoxy-2-propyl acetate 110.76
    2-(2-methoxypropoxy) propanol 100.92
    mesitylene 48.55
    ε-caprolactone 248.14
    p-cymene 37.39
    epichlorohydrin 574.0
    1,1,1-trichloroethane 264.87
    2-aminoethanol 77.14
    morpholine-4-carbaldehyde 362.59
    sulfolane 596.96
    2,2,4-trimethylpentane 5.55
    2-methyltetrahydrofuran 201.97
    n-hexyl acetate 113.72
    isooctane 4.7
    2-(2-butoxyethoxy)ethanol 143.08
    sec-butyl acetate 62.78
    tert-butyl acetate 90.36
    decalin 9.75
    glycerin 76.7
    diglyme 288.56
    acrylic acid 142.03
    isopropyl myristate 38.75
    n-butyric acid 141.16
    acetyl acetate 95.7
    di(2-ethylhexyl) phthalate 43.88
    ethyl propionate 103.47
    nitromethane 448.06
    1,2-diethoxyethane 120.29
    benzonitrile 187.91
    trioctyl phosphate 33.19
    1-bromopropane 169.18
    gamma-valerolactone 408.76
    n-decanol 38.94
    triethyl phosphate 47.17
    4-methyl-2-pentanol 41.97
    propionitrile 166.9
    vinylene carbonate 239.83
    1,1,2-trichlorotrifluoroethane 275.96
    DMS 108.87
    cumene 45.5
    2-octanol 38.57
    2-hexanone 125.34
    octyl acetate 54.8
    limonene 49.13
    1,2-dimethoxyethane 267.58
    ethyl orthosilicate 41.4
    tributyl phosphate 39.57
    diacetone alcohol 137.05
    N,N-dimethylaniline 98.35
    acrylonitrile 293.44
    aniline 139.51
    1,3-propanediol 106.46
    bromobenzene 189.95
    dibromomethane 421.49
    1,1,2,2-tetrachloroethane 588.78
    2-methyl-cyclohexyl acetate 65.59
    tetrabutyl urea 58.74
    diisobutyl methanol 35.51
    2-phenylethanol 97.08
    styrene 93.46
    dioctyl adipate 59.58
    dimethyl sulfate 204.41
    ethyl butyrate 82.11
    methyl lactate 94.68
    butyl lactate 65.24
    diethyl carbonate 62.97
    propanediol butyl ether 108.76
    triethyl orthoformate 52.52
    p-tert-butyltoluene 34.17
    methyl 4-tert-butylbenzoate 103.13
    morpholine 260.72
    tert-butylamine 67.64
    n-dodecanol 29.33
    dimethoxymethane 236.84
    ethylene carbonate 170.49
    cyrene 112.97
    2-ethoxyethyl acetate 109.05
    2-ethylhexyl acetate 66.21
    1,2,4-trichlorobenzene 202.66
    4-methylpyridine 312.55
    dibutyl ether 59.07
    2,6-dimethyl-4-heptanol 35.51
    DEF 248.61
    dimethyl isosorbide 162.35
    tetrachloroethylene 333.07
    eugenol 104.69
    triacetin 103.52
    span 80 76.09
    1,4-butanediol 54.15
    1,1-dichloroethane 408.69
    2-methyl-1-pentanol 71.68
    methyl formate 303.97
    2-methyl-1-butanol 76.87
    n-decane 6.65
    butyronitrile 147.75
    3,7-dimethyl-1-octanol 51.03
    1-chlorooctane 41.37
    1-chlorotetradecane 16.1
    n-nonane 5.81
    undecane 5.39
    tert-butylcyclohexane 8.96
    cyclooctane 3.23
    cyclopentanol 106.91
    tetrahydropyran 176.39
    tert-amyl methyl ether 74.91
    2,5,8-trioxanonane 176.72
    1-hexene 30.07
    2-isopropoxyethanol 107.13
    2,2,2-trifluoroethanol 88.66
    methyl butyrate 161.67

    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