4', 4'', 4'''-Tribenzoyl-1,3,5-triphenylbenzene

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  • Identifiers

    CAS number
    227099-60-7

    Molecular formula
    C45H30O3

    SMILES
    C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.38%
    Balsamic 51.16%
    Rose 42.77%
    Neroli 37.76%
    Herbal 34.0%
    Geranium 33.94%
    Metallic 32.22%
    Honey 28.4%
    Orange 27.43%
    Powdery 27.33%

     

    Flavor
    Bitter 72.64%
    Balsam 36.07%
    Rose 30.72%
    Geranium 27.82%
    Apricot 25.33%
    Honey 24.63%
    Peach 24.02%
    Animal 22.22%
    Nitrile 21.65%
    Moth ball 21.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.8

    pKa est.
    5.72 (weak acid)

    Molecular weight
    618.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    829°C

    Flash point

    • 293.37 ˚C est.

  • Synonyms

    • UNII-L144B2TIDV
    • L144B2TIDV
    • 4', 4'', 4'''-Tribenzoyl-1,3,5-triphenylbenzene
    • 1,3,5-TRIS(4-BENZOYLPHENYL)BENZENE
    • DTXSID60177242
    • (5'-(4-BENZOYLPHENYL)(1,1':3',1''-TERPHENYL)-4,4''-DIYL)BIS(PHENYL))METHANONE
    • METHANONE, (5'-(4-BENZOYLPHENYL)(1,1':3',1''-TERPHENYL)-4,''-DIYL)BIS(PHENYL))
    • RefChem:198425
    • DTXCID5099733
    • 227099-60-7
    • SCHEMBL133482
    • NS00097371
    • Q27282576
    • [2~5~-(4-Benzoylphenyl)[1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~,3~4~-diyl]bis(phenylmethanone)
    • 227099-60-7

  • Applications

    4', 4'', 4'''-Tribenzoyl-1,3,5-triphenylbenzene (CAS 227099-60-7) is primarily used as an advanced synthesis intermediate, serving as a bulky, highly conjugated building block for aryl systems; in practice it is employed as a precursor for dyes and specialty pigments, a core component in the development of specialty polymers and liquid-crystal materials, and suitable for use in coatings and inks to enhance rigidity and stability of formulated films; it is of interest as a building block for organic electronic materials including OLEDs and organic semiconductors, and may be explored for nonlinear optical (NLO) materials research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.05
    methanol 0.05
    isopropanol 0.03
    water 0.0
    ethyl acetate 0.26
    n-propanol 0.08
    acetone 0.2
    n-butanol 0.08
    acetonitrile 0.06
    DMF 0.67
    toluene 0.38
    isobutanol 0.05
    1,4-dioxane 0.51
    methyl acetate 0.25
    THF 1.91
    2-butanone 0.43
    n-pentanol 0.1
    sec-butanol 0.07
    n-hexane 0.01
    ethylene glycol 0.02
    NMP 1.23
    cyclohexane 0.01
    DMSO 0.63
    n-butyl acetate 0.32
    n-octanol 0.1
    chloroform 2.16
    n-propyl acetate 0.27
    acetic acid 0.16
    dichloromethane 1.9
    cyclohexanone 0.64
    propylene glycol 0.04
    isopropyl acetate 0.25
    DMAc 1.71
    2-ethoxyethanol 0.33
    isopentanol 0.08
    n-heptane 0.02
    ethyl formate 0.23
    1,2-dichloroethane 0.62
    n-hexanol 0.07
    2-methoxyethanol 0.3
    isobutyl acetate 0.17
    tetrachloromethane 0.22
    n-pentyl acetate 0.54
    transcutol 1.06
    n-heptanol 0.11
    ethylbenzene 0.29
    MIBK 0.28
    2-propoxyethanol 0.43
    tert-butanol 0.04
    MTBE 0.17
    2-butoxyethanol 0.45
    propionic acid 0.17
    o-xylene 0.25
    formic acid 0.11
    diethyl ether 0.17
    m-xylene 0.23
    p-xylene 0.26
    chlorobenzene 0.49
    dimethyl carbonate 0.42
    n-octane 0.02
    formamide 0.2
    cyclopentanone 1.26
    2-pentanone 0.36
    anisole 0.7
    cyclopentyl methyl ether 0.45
    gamma-butyrolactone 1.43
    1-methoxy-2-propanol 0.31
    pyridine 1.06
    3-pentanone 0.37
    furfural 1.94
    n-dodecane 0.01
    diethylene glycol 0.18
    diisopropyl ether 0.06
    tert-amyl alcohol 0.1
    acetylacetone 0.65
    n-hexadecane 0.01
    acetophenone 0.78
    methyl propionate 0.39
    isopentyl acetate 0.34
    trichloroethylene 2.8
    n-nonanol 0.14
    cyclohexanol 0.08
    benzyl alcohol 0.4
    2-ethylhexanol 0.1
    isooctanol 0.11
    dipropyl ether 0.34
    1,2-dichlorobenzene 0.65
    ethyl lactate 0.28
    propylene carbonate 0.62
    n-methylformamide 0.27
    2-pentanol 0.07
    n-pentane 0.01
    1-propoxy-2-propanol 0.41
    1-methoxy-2-propyl acetate 0.75
    2-(2-methoxypropoxy) propanol 0.64
    mesitylene 0.12
    ε-caprolactone 0.83
    p-cymene 0.15
    epichlorohydrin 2.0
    1,1,1-trichloroethane 0.49
    2-aminoethanol 0.04
    morpholine-4-carbaldehyde 1.27
    sulfolane 2.16
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 0.54
    n-hexyl acetate 0.44
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 0.65
    sec-butyl acetate 0.25
    tert-butyl acetate 0.34
    decalin 0.02
    glycerin 0.1
    diglyme 1.49
    acrylic acid 0.24
    isopropyl myristate 0.22
    n-butyric acid 0.25
    acetyl acetate 0.25
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.35
    nitromethane 0.46
    1,2-diethoxyethane 0.68
    benzonitrile 0.33
    trioctyl phosphate 0.16
    1-bromopropane 0.28
    gamma-valerolactone 2.18
    n-decanol 0.09
    triethyl phosphate 0.34
    4-methyl-2-pentanol 0.06
    propionitrile 0.12
    vinylene carbonate 0.86
    1,1,2-trichlorotrifluoroethane 1.81
    DMS 0.48
    cumene 0.17
    2-octanol 0.09
    2-hexanone 0.36
    octyl acetate 0.24
    limonene 0.15
    1,2-dimethoxyethane 0.79
    ethyl orthosilicate 0.35
    tributyl phosphate 0.2
    diacetone alcohol 0.42
    N,N-dimethylaniline 0.48
    acrylonitrile 0.21
    aniline 0.31
    1,3-propanediol 0.08
    bromobenzene 0.61
    dibromomethane 0.78
    1,1,2,2-tetrachloroethane 1.87
    2-methyl-cyclohexyl acetate 0.36
    tetrabutyl urea 0.36
    diisobutyl methanol 0.09
    2-phenylethanol 0.31
    styrene 0.3
    dioctyl adipate 0.44
    dimethyl sulfate 0.91
    ethyl butyrate 0.43
    methyl lactate 0.31
    butyl lactate 0.45
    diethyl carbonate 0.29
    propanediol butyl ether 0.3
    triethyl orthoformate 0.51
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 0.81
    morpholine 0.52
    tert-butylamine 0.03
    n-dodecanol 0.06
    dimethoxymethane 0.61
    ethylene carbonate 0.49
    cyrene 0.93
    2-ethoxyethyl acetate 0.92
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.94
    4-methylpyridine 0.8
    dibutyl ether 0.29
    2,6-dimethyl-4-heptanol 0.09
    DEF 0.56
    dimethyl isosorbide 1.65
    tetrachloroethylene 1.2
    eugenol 0.74
    triacetin 0.69
    span 80 0.5
    1,4-butanediol 0.05
    1,1-dichloroethane 0.35
    2-methyl-1-pentanol 0.13
    methyl formate 0.28
    2-methyl-1-butanol 0.09
    n-decane 0.03
    butyronitrile 0.12
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.13
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 0.11
    tetrahydropyran 0.34
    tert-amyl methyl ether 0.27
    2,5,8-trioxanonane 1.08
    1-hexene 0.07
    2-isopropoxyethanol 0.27
    2,2,2-trifluoroethanol 0.16
    methyl butyrate 0.41

    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