2-Phenylacetophenone

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  • Identifiers

    CAS number
    451-40-1

    Molecular formula
    C14H12O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 78.07%
    Balsamic 66.53%
    Honey 65.65%
    Rose 61.61%
    Sweet 61.15%
    Powdery 44.63%
    Spicy 41.61%
    Fruity 37.23%
    Hyacinth 33.92%
    Cinnamon 30.69%

     

    Flavor
    Sweet 62.1%
    Balsam 61.36%
    Honey 60.53%
    Rose 54.34%
    Floral 49.87%
    Chocolate 34.72%
    Balsamic 32.69%
    Peach 32.03%
    Cherry 31.66%
    Hyacinth 31.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.34 (neutral)

    Molecular weight
    196.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 143.65 ˚C est.

  • Synonyms

    • Deoxybenzoin
    • 2-Phenylacetophenone
    • 451-40-1
    • Benzyl phenyl ketone
    • Ethanone, 1,2-diphenyl-
    • DESOXYBENZOIN
    • Phenyl benzyl ketone
    • F17V6C9PZX
    • NSC-131456
    • RefChem:131924
    • 207-193-2
    • 1,2-Diphenylethanone
    • 1,2-Diphenylethan-1-one
    • Acetophenone, 2-phenyl-
    • Benzoin, deoxy-
    • MFCD00003081
    • 1,2-diphenyl-ethanone
    • benzylphenylketone
    • DTXSID6044430
    • WLN: RV1R
    • EINECS 207-193-2
    • UNII-F17V6C9PZX
    • NSC 131456
    • BRN 1072876
    • desoxybenzoine
    • deoxy benzoin
    • AI3-10583
    • BzBn
    • a-phenylacetophenone
    • 1, 2-diphenylethanone
    • 1,2 diphenyl ethanone
    • 1,2 diphenyl-ethanone
    • Enamine_004883
    • 1,2-Diphenyl-1-ethanone
    • 2-Phenylacetophenone, 97%
    • SCHEMBL24800
    • 4-07-00-01393 (Beilstein Handbook Reference)
    • Parecoxib sodium Impurity 17
    • Parecoxib Sodium Impurity 27
    • SCHEMBL893710
    • F3297-0011
    • orb1306683
    • SCHEMBL2471288
    • SCHEMBL2471292
    • SCHEMBL3248948
    • SCHEMBL3248951
    • 1,2-DI(PHENYL)ETHANONE
    • CHEMBL3182695
    • DTXCID4024430
    • SCHEMBL31656109
    • NSC6097
    • HMS1407N21
    • HY-Y1777
    • NSC-6097
    • Tox21_302159
    • NSC131456
    • NSC249236
    • SBB069474
    • STL264189
    • AKOS001050203
    • CCG-103088
    • FP26930
    • NSC-249236
    • NCGC00255911-01
    • AC-11645
    • AS-11947
    • CAS-451-40-1
    • PD200354
    • SY010613
    • DB-051270
    • B0435
    • CS-0019389
    • EU-0066752
    • NS00021160
    • ST50186819
    • EN300-17086
    • AH-034/32462010
    • F022896
    • SR-01000388911
    • SR-01000388911-1
    • Q27277503
    • Z56876371
    • InChI=1/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H
    • 451-40-1

  • Applications

    2-Phenylacetophenone (CAS 451-40-1) is commonly used as an intermediate and building block in organic synthesis; in fragrance and cosmetics, it is employed as an aroma chemical or precursor for fragrance ingredients, potentially serving as an aroma fixative or scent-building component; in UV-curable coatings and inks, it may act as a photoinitiator or co-initiator for the polymerization process; in pharmaceutical and fine chemicals, it serves as a synthetic intermediate for the preparation of more complex molecules; and it is also used as a precursor in the synthesis of dyes and specialty chemicals, with usage governed by formulation considerations and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.5
    methanol 46.94
    isopropanol 23.84
    water 0.44
    ethyl acetate 167.38
    n-propanol 40.46
    acetone 157.69
    n-butanol 33.82
    acetonitrile 137.68
    DMF 399.34
    toluene 33.67
    isobutanol 25.51
    1,4-dioxane 339.71
    methyl acetate 180.29
    THF 250.82
    2-butanone 172.77
    n-pentanol 35.17
    sec-butanol 25.3
    n-hexane 5.33
    ethylene glycol 23.33
    NMP 172.8
    cyclohexane 7.02
    DMSO 227.57
    n-butyl acetate 131.22
    n-octanol 23.95
    chloroform 418.18
    n-propyl acetate 123.62
    acetic acid 117.43
    dichloromethane 337.48
    cyclohexanone 221.48
    propylene glycol 29.45
    isopropyl acetate 95.7
    DMAc 378.46
    2-ethoxyethanol 88.6
    isopentanol 36.91
    n-heptane 6.32
    ethyl formate 113.13
    1,2-dichloroethane 344.83
    n-hexanol 46.13
    2-methoxyethanol 130.28
    isobutyl acetate 86.27
    tetrachloromethane 16.85
    n-pentyl acetate 57.13
    transcutol 763.44
    n-heptanol 26.19
    ethylbenzene 57.69
    MIBK 84.96
    2-propoxyethanol 107.29
    tert-butanol 40.9
    MTBE 53.77
    2-butoxyethanol 72.5
    propionic acid 93.47
    o-xylene 34.85
    formic acid 32.96
    diethyl ether 81.49
    m-xylene 29.41
    p-xylene 58.14
    chlorobenzene 117.37
    dimethyl carbonate 107.58
    n-octane 3.28
    formamide 100.27
    cyclopentanone 251.62
    2-pentanone 114.92
    anisole 180.27
    cyclopentyl methyl ether 68.51
    gamma-butyrolactone 288.94
    1-methoxy-2-propanol 101.37
    pyridine 290.6
    3-pentanone 111.26
    furfural 301.77
    n-dodecane 3.39
    diethylene glycol 89.11
    diisopropyl ether 25.43
    tert-amyl alcohol 37.1
    acetylacetone 202.33
    n-hexadecane 4.01
    acetophenone 161.36
    methyl propionate 137.93
    isopentyl acetate 122.27
    trichloroethylene 614.61
    n-nonanol 24.83
    cyclohexanol 32.21
    benzyl alcohol 88.41
    2-ethylhexanol 41.48
    isooctanol 26.77
    dipropyl ether 73.32
    1,2-dichlorobenzene 140.08
    ethyl lactate 67.23
    propylene carbonate 194.3
    n-methylformamide 137.5
    2-pentanol 22.65
    n-pentane 2.32
    1-propoxy-2-propanol 86.71
    1-methoxy-2-propyl acetate 145.29
    2-(2-methoxypropoxy) propanol 119.73
    mesitylene 25.46
    ε-caprolactone 184.79
    p-cymene 33.46
    epichlorohydrin 372.0
    1,1,1-trichloroethane 157.59
    2-aminoethanol 44.38
    morpholine-4-carbaldehyde 260.03
    sulfolane 262.66
    2,2,4-trimethylpentane 3.64
    2-methyltetrahydrofuran 113.76
    n-hexyl acetate 80.91
    isooctane 3.25
    2-(2-butoxyethoxy)ethanol 158.33
    sec-butyl acetate 91.26
    tert-butyl acetate 101.65
    decalin 10.7
    glycerin 52.92
    diglyme 379.47
    acrylic acid 103.84
    isopropyl myristate 44.05
    n-butyric acid 113.56
    acetyl acetate 139.24
    di(2-ethylhexyl) phthalate 41.23
    ethyl propionate 130.72
    nitromethane 343.51
    1,2-diethoxyethane 185.16
    benzonitrile 139.77
    trioctyl phosphate 24.87
    1-bromopropane 83.68
    gamma-valerolactone 327.16
    n-decanol 20.52
    triethyl phosphate 64.71
    4-methyl-2-pentanol 26.39
    propionitrile 115.71
    vinylene carbonate 211.97
    1,1,2-trichlorotrifluoroethane 223.89
    DMS 138.46
    cumene 41.07
    2-octanol 16.63
    2-hexanone 117.37
    octyl acetate 48.29
    limonene 39.34
    1,2-dimethoxyethane 258.34
    ethyl orthosilicate 57.65
    tributyl phosphate 36.75
    diacetone alcohol 109.24
    N,N-dimethylaniline 99.24
    acrylonitrile 192.06
    aniline 64.27
    1,3-propanediol 54.0
    bromobenzene 112.36
    dibromomethane 181.35
    1,1,2,2-tetrachloroethane 495.75
    2-methyl-cyclohexyl acetate 88.92
    tetrabutyl urea 51.31
    diisobutyl methanol 33.39
    2-phenylethanol 78.88
    styrene 76.82
    dioctyl adipate 77.68
    dimethyl sulfate 153.28
    ethyl butyrate 129.5
    methyl lactate 81.43
    butyl lactate 59.41
    diethyl carbonate 107.73
    propanediol butyl ether 65.62
    triethyl orthoformate 85.25
    p-tert-butyltoluene 30.33
    methyl 4-tert-butylbenzoate 104.77
    morpholine 243.97
    tert-butylamine 24.69
    n-dodecanol 17.54
    dimethoxymethane 186.62
    ethylene carbonate 157.48
    cyrene 97.02
    2-ethoxyethyl acetate 109.9
    2-ethylhexyl acetate 94.91
    1,2,4-trichlorobenzene 155.75
    4-methylpyridine 158.81
    dibutyl ether 63.28
    2,6-dimethyl-4-heptanol 33.39
    DEF 159.06
    dimethyl isosorbide 204.63
    tetrachloroethylene 231.37
    eugenol 106.45
    triacetin 133.69
    span 80 76.97
    1,4-butanediol 24.32
    1,1-dichloroethane 168.25
    2-methyl-1-pentanol 45.53
    methyl formate 123.93
    2-methyl-1-butanol 30.73
    n-decane 5.11
    butyronitrile 90.58
    3,7-dimethyl-1-octanol 36.59
    1-chlorooctane 25.92
    1-chlorotetradecane 12.83
    n-nonane 4.49
    undecane 3.99
    tert-butylcyclohexane 9.9
    cyclooctane 2.67
    cyclopentanol 33.02
    tetrahydropyran 156.96
    tert-amyl methyl ether 48.85
    2,5,8-trioxanonane 242.48
    1-hexene 29.49
    2-isopropoxyethanol 68.01
    2,2,2-trifluoroethanol 53.43
    methyl butyrate 166.63

    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