3-Phenylbutyrophenone

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  • Identifiers

    CAS number
    1533-20-6

    Molecular formula
    C16H16O

    SMILES
    CC(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 68.27%
    Balsamic 49.51%
    Green 43.32%
    Herbal 42.17%
    Rose 39.58%
    Fruity 35.08%
    Honey 34.53%
    Sweet 32.82%
    Spicy 27.55%
    Fresh 27.17%

     

    Flavor
    Balsam 33.84%
    Green 30.14%
    Herbal 26.43%
    Rose 23.82%
    Bitter 23.64%
    Floral 23.52%
    Honey 23.39%
    Fruity 21.82%
    Sweet 20.7%
    Valerian 20.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.56 (neutral)

    Molecular weight
    224.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Flash point

    • 152.61 ˚C est.

  • Synonyms

    • 3-Phenylbutyrophenone
    • RefChem:504935
    • 654-257-4
    • 1,3-Diphenyl-1-butanone
    • 1,3-diphenylbutan-1-one
    • 1533-20-6
    • MFCD00026345
    • NSC401995
    • 1,3-diphenyl-butan-1-one
    • 1-Butanone,1,3-diphenyl-
    • 1-Butanone, 1,3-diphenyl-
    • SCHEMBL5929946
    • 2-(alpha-methylbenzyl)acetophenone
    • 1,3-Diphenyl-1-butanone, 95%
    • SBB007940
    • STK365606
    • AKOS005442562
    • NSC 401995
    • NSC-401995
    • AS-77312
    • DB-043186
    • CS-0328657
    • ST50407169
    • H37086
    • AH-357/03397006
    • F341868
    • 1,3-Diphenyl-1-butanone

  • Applications

    3-Phenylbutyrophenone (CAS 1533-20-6) is primarily used in pharmaceutical development as a synthetic intermediate for butyrophenone-based antipsychotics and related CNS-active agents; in industrial manufacturing it is supplied as a specialty intermediate to support small- to pilot-scale synthesis; in medicinal chemistry research it serves as a building block for structure–activity relationship (SAR) studies; and in laboratory settings it is used as a starting material or reference compound for method development and analytical validation, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 187.07
    methanol 187.68
    isopropanol 111.29
    water 0.32
    ethyl acetate 780.39
    n-propanol 163.49
    acetone 882.77
    n-butanol 152.96
    acetonitrile 674.39
    DMF 1283.1
    toluene 275.59
    isobutanol 107.81
    1,4-dioxane 1126.79
    methyl acetate 662.9
    THF 945.82
    2-butanone 737.21
    n-pentanol 108.55
    sec-butanol 98.04
    n-hexane 24.29
    ethylene glycol 26.44
    NMP 583.91
    cyclohexane 38.96
    DMSO 656.08
    n-butyl acetate 435.52
    n-octanol 55.37
    chloroform 1864.23
    n-propyl acetate 408.05
    acetic acid 256.6
    dichloromethane 2071.38
    cyclohexanone 1041.07
    propylene glycol 43.73
    isopropyl acetate 382.98
    DMAc 901.42
    2-ethoxyethanol 205.33
    isopentanol 146.97
    n-heptane 17.11
    ethyl formate 338.25
    1,2-dichloroethane 1942.99
    n-hexanol 138.3
    2-methoxyethanol 349.33
    isobutyl acetate 249.01
    tetrachloromethane 94.21
    n-pentyl acetate 182.79
    transcutol 1541.48
    n-heptanol 62.57
    ethylbenzene 186.87
    MIBK 312.33
    2-propoxyethanol 287.06
    tert-butanol 147.84
    MTBE 261.56
    2-butoxyethanol 158.7
    propionic acid 238.34
    o-xylene 137.76
    formic acid 53.64
    diethyl ether 530.83
    m-xylene 150.39
    p-xylene 189.7
    chlorobenzene 576.88
    dimethyl carbonate 308.67
    n-octane 8.08
    formamide 195.46
    cyclopentanone 1091.54
    2-pentanone 602.88
    anisole 489.55
    cyclopentyl methyl ether 343.98
    gamma-butyrolactone 1046.67
    1-methoxy-2-propanol 261.91
    pyridine 1080.99
    3-pentanone 495.86
    furfural 822.11
    n-dodecane 7.12
    diethylene glycol 158.8
    diisopropyl ether 106.44
    tert-amyl alcohol 118.18
    acetylacetone 722.98
    n-hexadecane 8.74
    acetophenone 401.75
    methyl propionate 564.38
    isopentyl acetate 353.87
    trichloroethylene 2758.76
    n-nonanol 57.87
    cyclohexanol 154.34
    benzyl alcohol 215.46
    2-ethylhexanol 105.17
    isooctanol 63.31
    dipropyl ether 223.87
    1,2-dichlorobenzene 491.81
    ethyl lactate 125.66
    propylene carbonate 532.57
    n-methylformamide 425.06
    2-pentanol 92.27
    n-pentane 12.18
    1-propoxy-2-propanol 218.34
    1-methoxy-2-propyl acetate 391.16
    2-(2-methoxypropoxy) propanol 209.48
    mesitylene 93.04
    ε-caprolactone 692.38
    p-cymene 74.93
    epichlorohydrin 1533.29
    1,1,1-trichloroethane 867.74
    2-aminoethanol 76.11
    morpholine-4-carbaldehyde 730.94
    sulfolane 815.77
    2,2,4-trimethylpentane 11.08
    2-methyltetrahydrofuran 550.55
    n-hexyl acetate 246.96
    isooctane 10.19
    2-(2-butoxyethoxy)ethanol 303.08
    sec-butyl acetate 259.97
    tert-butyl acetate 327.8
    decalin 31.09
    glycerin 69.59
    diglyme 770.36
    acrylic acid 220.29
    isopropyl myristate 102.04
    n-butyric acid 363.2
    acetyl acetate 400.95
    di(2-ethylhexyl) phthalate 84.82
    ethyl propionate 380.56
    nitromethane 954.75
    1,2-diethoxyethane 540.27
    benzonitrile 397.9
    trioctyl phosphate 53.47
    1-bromopropane 570.3
    gamma-valerolactone 1160.65
    n-decanol 45.4
    triethyl phosphate 133.66
    4-methyl-2-pentanol 74.04
    propionitrile 444.1
    vinylene carbonate 537.31
    1,1,2-trichlorotrifluoroethane 520.2
    DMS 338.16
    cumene 102.21
    2-octanol 42.08
    2-hexanone 401.05
    octyl acetate 120.66
    limonene 102.68
    1,2-dimethoxyethane 695.25
    ethyl orthosilicate 119.93
    tributyl phosphate 80.37
    diacetone alcohol 283.55
    N,N-dimethylaniline 224.69
    acrylonitrile 650.77
    aniline 296.97
    1,3-propanediol 127.8
    bromobenzene 601.31
    dibromomethane 1124.41
    1,1,2,2-tetrachloroethane 1919.16
    2-methyl-cyclohexyl acetate 199.67
    tetrabutyl urea 103.33
    diisobutyl methanol 70.58
    2-phenylethanol 200.58
    styrene 297.33
    dioctyl adipate 165.36
    dimethyl sulfate 385.6
    ethyl butyrate 342.75
    methyl lactate 161.16
    butyl lactate 130.29
    diethyl carbonate 240.07
    propanediol butyl ether 117.42
    triethyl orthoformate 195.54
    p-tert-butyltoluene 69.38
    methyl 4-tert-butylbenzoate 219.83
    morpholine 950.01
    tert-butylamine 92.24
    n-dodecanol 36.61
    dimethoxymethane 717.51
    ethylene carbonate 441.4
    cyrene 187.51
    2-ethoxyethyl acetate 319.39
    2-ethylhexyl acetate 269.87
    1,2,4-trichlorobenzene 521.59
    4-methylpyridine 809.33
    dibutyl ether 176.08
    2,6-dimethyl-4-heptanol 70.58
    DEF 697.13
    dimethyl isosorbide 396.55
    tetrachloroethylene 937.77
    eugenol 211.23
    triacetin 282.65
    span 80 138.94
    1,4-butanediol 46.81
    1,1-dichloroethane 1138.3
    2-methyl-1-pentanol 121.5
    methyl formate 357.95
    2-methyl-1-butanol 121.6
    n-decane 11.74
    butyronitrile 401.9
    3,7-dimethyl-1-octanol 82.47
    1-chlorooctane 74.66
    1-chlorotetradecane 30.35
    n-nonane 10.45
    undecane 8.88
    tert-butylcyclohexane 27.07
    cyclooctane 12.1
    cyclopentanol 135.42
    tetrahydropyran 826.64
    tert-amyl methyl ether 178.22
    2,5,8-trioxanonane 439.98
    1-hexene 133.93
    2-isopropoxyethanol 157.91
    2,2,2-trifluoroethanol 102.44
    methyl butyrate 516.25

    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