Benzoylacetone

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  • Identifiers

    CAS number
    93-91-4

    Molecular formula
    C10H10O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 76.5%
    Balsamic 60.14%
    Woody 54.68%
    Vanilla 52.48%
    Floral 51.47%
    Spicy 49.22%
    Caramellic 48.71%
    Fruity 48.49%
    Honey 46.98%
    Powdery 46.04%

     

    Flavor
    Sweet 75.97%
    Balsam 37.81%
    Floral 37.55%
    Fruity 36.91%
    Honey 36.64%
    Powdery 34.41%
    Creamy 34.05%
    Hawthorn 29.61%
    Almond 29.17%
    Phenolic 28.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.5 (neutral)

    Molecular weight
    162.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 120.8 ˚C est.

  • Synonyms

    • Benzoylacetone
    • 93-91-4
    • 1-Phenylbutane-1,3-dione
    • 1-PHENYL-1,3-BUTANEDIONE
    • 1-Benzoylacetone
    • 1,3-Butanedione, 1-phenyl-
    • Acetoacetophenone
    • Acetylbenzoylmethane
    • 1-Benzoyl-2-propanone
    • 2-Propanone, benzoyl-
    • Benzoyl-aceton
    • 2-Acetylacetophenone
    • benzoyl acetone
    • 1-phenyl-butane-1,3-dione
    • Benzoyl-aceton [German]
    • MFCD00008786
    • .alpha.-Acetylacetophenone
    • NSC 4015
    • AI3-10572
    • EINECS 202-286-4
    • UNII-I3RUV8U115
    • BRN 0742413
    • DTXSID3021803
    • NSC-4015
    • 1-phenylbutan-1,3-dione
    • NSC-100655
    • DTXCID901803
    • I3RUV8U115
    • 4-PHENYL-2,4-BUTANEDIONE
    • 4-07-00-02151 (Beilstein Handbook Reference)
    • 4-OXO-4-PHENYLBUTAN-2-ONE
    • NSC-83580
    • NSC-83581
    • NSC-87898
    • NSC-88942
    • NSC-97232
    • NSC-97233
    • PHENYL-1,3-BUTANEDIONE, 1-
    • NSC-404283
    • NSC-405722
    • NSC-405723
    • NSC-405724
    • 1-METHYL-3-PHENYL-1,3-PROPANEDIONE
    • alpha-Acetylacetophenone
    • 1-phenyl-1,3-butandione
    • benzoylaceton
    • 1Benzoylacetone
    • acetyl acetophenone
    • 1Benzoyl2propanone
    • 2Acetylacetophenone
    • 2Propanone, benzoyl
    • alphaAcetylacetophenone
    • 1Phenyl1,3butanedione
    • 1Phenylbutane1,3dione
    • 1,3Butanedione, 1phenyl
    • 1-phenyl-butane-1,3 dione
    • SCHEMBL15116
    • CHEMBL3186793
    • NSC4015
    • 1-Phenyl-1,3-butanedione, 99%
    • STR01075
    • Tox21_202879
    • NSC100655
    • STK802149
    • AKOS000119529
    • CS-W014323
    • FB00886
    • HY-W013607
    • PS-3611
    • CAS-93-91-4
    • NCGC00260425-01
    • SY011141
    • DB-013671
    • NS00022887
    • EN300-19842
    • 1-Phenyl-1,3-butanedione, purum, >=98.0% (GC)
    • Q27280358
    • F3098-2657

  • Applications

    Benzoylacetone (CAS 93-91-4) is primarily used as a beta-diketone ligand that forms stable metal chelates, making it valuable in coordination chemistry and as a precursor for metal-containing catalysts in organic synthesis. It also serves as an analytical reagent for detecting and separating metal ions in chemical analysis. As an organic-synthesis intermediate, it enables the preparation of more complex beta-diketone derivatives. In materials science, it can function as a building block or ligand in metal–organic frameworks (MOFs) and related metal-containing polymers or composites. Its applications are mainly laboratory-scale or process-development oriented, and use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 228.82
    methanol 329.23
    isopropanol 179.75
    water 5.59
    ethyl acetate 170.28
    n-propanol 170.35
    acetone 428.66
    n-butanol 146.05
    acetonitrile 285.33
    DMF 876.55
    toluene 51.9
    isobutanol 129.14
    1,4-dioxane 417.97
    methyl acetate 254.23
    THF 420.71
    2-butanone 246.03
    n-pentanol 101.96
    sec-butanol 140.06
    n-hexane 12.57
    ethylene glycol 185.28
    NMP 535.16
    cyclohexane 15.56
    DMSO 675.62
    n-butyl acetate 86.52
    n-octanol 77.77
    chloroform 459.41
    n-propyl acetate 94.38
    acetic acid 266.01
    dichloromethane 322.9
    cyclohexanone 279.29
    propylene glycol 204.37
    isopropyl acetate 87.9
    DMAc 706.74
    2-ethoxyethanol 179.03
    isopentanol 125.12
    n-heptane 8.76
    ethyl formate 135.13
    1,2-dichloroethane 195.24
    n-hexanol 109.35
    2-methoxyethanol 374.68
    isobutyl acetate 64.09
    tetrachloromethane 34.6
    n-pentyl acetate 56.48
    transcutol 598.35
    n-heptanol 52.34
    ethylbenzene 53.49
    MIBK 108.96
    2-propoxyethanol 205.41
    tert-butanol 233.31
    MTBE 118.62
    2-butoxyethanol 110.03
    propionic acid 215.75
    o-xylene 54.78
    formic acid 119.05
    diethyl ether 121.69
    m-xylene 51.11
    p-xylene 65.28
    chlorobenzene 98.8
    dimethyl carbonate 120.46
    n-octane 4.93
    formamide 176.91
    cyclopentanone 363.62
    2-pentanone 170.58
    anisole 165.66
    cyclopentyl methyl ether 153.6
    gamma-butyrolactone 380.35
    1-methoxy-2-propanol 277.42
    pyridine 194.3
    3-pentanone 140.39
    furfural 327.71
    n-dodecane 6.78
    diethylene glycol 238.77
    diisopropyl ether 34.57
    tert-amyl alcohol 156.56
    acetylacetone 228.24
    n-hexadecane 7.53
    acetophenone 142.99
    methyl propionate 181.12
    isopentyl acetate 82.76
    trichloroethylene 390.23
    n-nonanol 65.95
    cyclohexanol 134.38
    benzyl alcohol 121.18
    2-ethylhexanol 64.86
    isooctanol 45.64
    dipropyl ether 66.98
    1,2-dichlorobenzene 107.05
    ethyl lactate 87.92
    propylene carbonate 208.69
    n-methylformamide 293.24
    2-pentanol 93.21
    n-pentane 8.09
    1-propoxy-2-propanol 138.75
    1-methoxy-2-propyl acetate 124.91
    2-(2-methoxypropoxy) propanol 156.05
    mesitylene 35.94
    ε-caprolactone 209.66
    p-cymene 33.9
    epichlorohydrin 331.21
    1,1,1-trichloroethane 169.54
    2-aminoethanol 209.22
    morpholine-4-carbaldehyde 440.77
    sulfolane 453.38
    2,2,4-trimethylpentane 7.94
    2-methyltetrahydrofuran 234.77
    n-hexyl acetate 115.48
    isooctane 6.36
    2-(2-butoxyethoxy)ethanol 195.31
    sec-butyl acetate 67.84
    tert-butyl acetate 102.39
    decalin 15.97
    glycerin 259.59
    diglyme 332.11
    acrylic acid 215.2
    isopropyl myristate 50.66
    n-butyric acid 174.96
    acetyl acetate 123.37
    di(2-ethylhexyl) phthalate 58.67
    ethyl propionate 102.11
    nitromethane 476.61
    1,2-diethoxyethane 118.71
    benzonitrile 142.86
    trioctyl phosphate 42.67
    1-bromopropane 96.3
    gamma-valerolactone 390.96
    n-decanol 51.26
    triethyl phosphate 56.75
    4-methyl-2-pentanol 62.37
    propionitrile 177.13
    vinylene carbonate 195.75
    1,1,2-trichlorotrifluoroethane 278.53
    DMS 134.21
    cumene 44.43
    2-octanol 39.26
    2-hexanone 118.9
    octyl acetate 65.05
    limonene 46.25
    1,2-dimethoxyethane 317.23
    ethyl orthosilicate 51.46
    tributyl phosphate 52.8
    diacetone alcohol 168.79
    N,N-dimethylaniline 117.83
    acrylonitrile 238.6
    aniline 110.59
    1,3-propanediol 209.73
    bromobenzene 86.39
    dibromomethane 195.46
    1,1,2,2-tetrachloroethane 319.91
    2-methyl-cyclohexyl acetate 78.66
    tetrabutyl urea 76.47
    diisobutyl methanol 41.86
    2-phenylethanol 102.48
    styrene 65.2
    dioctyl adipate 77.69
    dimethyl sulfate 215.23
    ethyl butyrate 78.33
    methyl lactate 150.75
    butyl lactate 73.19
    diethyl carbonate 69.55
    propanediol butyl ether 155.22
    triethyl orthoformate 61.14
    p-tert-butyltoluene 32.71
    methyl 4-tert-butylbenzoate 121.85
    morpholine 378.39
    tert-butylamine 120.13
    n-dodecanol 40.9
    dimethoxymethane 280.25
    ethylene carbonate 150.54
    cyrene 156.18
    2-ethoxyethyl acetate 93.7
    2-ethylhexyl acetate 62.09
    1,2,4-trichlorobenzene 135.12
    4-methylpyridine 183.44
    dibutyl ether 72.34
    2,6-dimethyl-4-heptanol 41.86
    DEF 224.04
    dimethyl isosorbide 208.65
    tetrachloroethylene 176.38
    eugenol 123.51
    triacetin 138.88
    span 80 117.39
    1,4-butanediol 98.51
    1,1-dichloroethane 202.22
    2-methyl-1-pentanol 94.79
    methyl formate 241.1
    2-methyl-1-butanol 115.91
    n-decane 9.82
    butyronitrile 143.66
    3,7-dimethyl-1-octanol 71.48
    1-chlorooctane 45.48
    1-chlorotetradecane 20.61
    n-nonane 9.25
    undecane 7.98
    tert-butylcyclohexane 15.94
    cyclooctane 5.23
    cyclopentanol 160.43
    tetrahydropyran 243.39
    tert-amyl methyl ether 96.84
    2,5,8-trioxanonane 244.49
    1-hexene 52.44
    2-isopropoxyethanol 130.66
    2,2,2-trifluoroethanol 118.28
    methyl butyrate 136.92

    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