Beta-Naphthoflavone

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  • Identifiers

    CAS number
    6051-87-2

    Molecular formula
    C19H12O2

    SMILES
    C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 57.38%
    Sweet 41.35%
    Fruity 39.31%
    Powdery 34.56%
    Phenolic 34.15%
    Neroli 33.1%
    Balsamic 32.29%
    Animal 32.04%
    Honey 29.6%
    Coumarinic 28.46%

     

    Flavor
    Bitter 90.89%
    Moth ball 21.5%
    Very strong 21.39%
    Naphthelene 21.28%
    Indole 20.89%
    Animal 20.68%
    Tar 20.57%
    Tarry 20.21%
    Nitrile 20.06%
    Balsam 20.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.79 (neutral)

    Molecular weight
    272.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    534°C

    Flash point

    • 211.04 ˚C est.

  • Synonyms

    • beta-naphthoflavone
    • 6051-87-2
    • 5,6-BENZOFLAVONE
    • beta-NF
    • 3-Phenyl-1H-naphtho(2,1-b)pyran-1-one
    • 3-phenylbenzo[f]chromen-1-one
    • 3-Phenyl-1H-naphtho[2,1-b]pyran-1-one
    • 1H-Naphtho(2,1-b)pyran-1-one, 3-phenyl-
    • DTXSID8030423
    • 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-
    • 1BT0256Y8O
    • NSC-136015
    • DTXCID6010423
    • CHEBI:77013
    • NSC136015
    • 5,6 Benzoflavone
    • 3-phenylbenzo(f)chromen-1-one
    • beta Naphthoflavone
    • betaNF
    • RefChem:119466
    • 227-958-4
    • 3-Phenyl-1H-benzo[f]chromen-1-one
    • b-naphthoflavone
    • .beta.-Naphthoflavone
    • NSC 136015
    • 3-Phenyl-benzo[f]chromen-1-one
    • beta -naphthoflavone
    • MFCD00004986
    • CHEMBL26260
    • MLS002920345
    • CCRIS 3262
    • EINECS 227-958-4
    • BRN 0018991
    • BIDD:ER0570
    • UNII-1BT0256Y8O
    • benzo[f]flavone
    • WLN: T B666 CV FOJ ER
    • .beta.-Nf
    • A1LWJ
    • beta-naphthoflavone, 99+%
    • Oprea1_399775
    • Oprea1_721265
    • SCHEMBL43538
    • 1H-Naphtho[2, 3-phenyl-
    • BENZOFLAVONE, 5,6-
    • orb1680066
    • SCHEMBL29357406
    • Tox21_302024
    • BDBM50028963
    • 3-phenyl-1-benzo[f][1]benzopyranone
    • AKOS025212482
    • DB06732
    • EBC-383044
    • FN35416
    • 3-Phenyl-1H-benzo[f]chromen-1-one #
    • NCGC00188965-01
    • NCGC00255199-01
    • AS-56038
    • DA-79195
    • SMR001561469
    • CAS-6051-87-2
    • 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl
    • HY-114740
    • CS-0064229
    • N0518
    • NS00034374
    • ST50307958
    • D91725
    • EN300-7421083
    • A832760
    • F493719
    • Q4897188
    • 6051-87-2

  • Applications

    Beta-Naphthoflavone, CAS 6051-87-2, is primarily used in pharmaceutical research and development to activate the AhR receptor and study CYP1A1 induction in in vitro and in vivo systems; in chemical analysis, it often serves as a reference compound or reagent in HPLC/LC-MS and fluorescence-based assays; in organic synthesis, it acts as an intermediate for the preparation of flavone derivatives and related polyaromatic compounds; it is a valuable tool in laboratories to probe enzyme induction mechanisms and xenobiotic metabolism; industrial use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.6
    methanol 4.68
    isopropanol 2.53
    water 0.01
    ethyl acetate 15.59
    n-propanol 4.32
    acetone 25.21
    n-butanol 4.09
    acetonitrile 8.91
    DMF 99.47
    toluene 18.81
    isobutanol 3.56
    1,4-dioxane 49.83
    methyl acetate 24.46
    THF 94.84
    2-butanone 24.58
    n-pentanol 4.73
    sec-butanol 2.62
    n-hexane 0.45
    ethylene glycol 2.7
    NMP 76.54
    cyclohexane 0.74
    DMSO 57.44
    n-butyl acetate 18.96
    n-octanol 3.43
    chloroform 71.9
    n-propyl acetate 18.41
    acetic acid 14.86
    dichloromethane 120.75
    cyclohexanone 46.35
    propylene glycol 2.23
    isopropyl acetate 14.51
    DMAc 103.46
    2-ethoxyethanol 11.6
    isopentanol 5.3
    n-heptane 0.88
    ethyl formate 13.45
    1,2-dichloroethane 107.75
    n-hexanol 6.45
    2-methoxyethanol 19.89
    isobutyl acetate 17.11
    tetrachloromethane 2.97
    n-pentyl acetate 13.89
    transcutol 72.86
    n-heptanol 4.73
    ethylbenzene 11.64
    MIBK 17.26
    2-propoxyethanol 19.18
    tert-butanol 4.01
    MTBE 6.03
    2-butoxyethanol 12.93
    propionic acid 9.52
    o-xylene 10.53
    formic acid 4.89
    diethyl ether 9.21
    m-xylene 10.13
    p-xylene 13.51
    chlorobenzene 29.69
    dimethyl carbonate 28.42
    n-octane 0.73
    formamide 14.32
    cyclopentanone 76.52
    2-pentanone 17.28
    anisole 24.73
    cyclopentyl methyl ether 22.08
    gamma-butyrolactone 86.63
    1-methoxy-2-propanol 12.54
    pyridine 74.79
    3-pentanone 17.26
    furfural 81.17
    n-dodecane 0.87
    diethylene glycol 17.09
    diisopropyl ether 3.97
    tert-amyl alcohol 3.54
    acetylacetone 40.1
    n-hexadecane 1.04
    acetophenone 29.71
    methyl propionate 20.51
    isopentyl acetate 21.28
    trichloroethylene 182.69
    n-nonanol 4.48
    cyclohexanol 5.46
    benzyl alcohol 17.15
    2-ethylhexanol 6.8
    isooctanol 5.14
    dipropyl ether 11.63
    1,2-dichlorobenzene 33.4
    ethyl lactate 10.8
    propylene carbonate 37.68
    n-methylformamide 21.71
    2-pentanol 2.75
    n-pentane 0.3
    1-propoxy-2-propanol 13.23
    1-methoxy-2-propyl acetate 31.02
    2-(2-methoxypropoxy) propanol 20.5
    mesitylene 6.02
    ε-caprolactone 38.36
    p-cymene 8.41
    epichlorohydrin 140.97
    1,1,1-trichloroethane 28.63
    2-aminoethanol 4.37
    morpholine-4-carbaldehyde 72.41
    sulfolane 89.89
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 30.44
    n-hexyl acetate 14.65
    isooctane 0.46
    2-(2-butoxyethoxy)ethanol 22.37
    sec-butyl acetate 15.59
    tert-butyl acetate 18.0
    decalin 1.63
    glycerin 6.04
    diglyme 58.46
    acrylic acid 14.59
    isopropyl myristate 9.31
    n-butyric acid 11.76
    acetyl acetate 19.1
    di(2-ethylhexyl) phthalate 11.74
    ethyl propionate 17.43
    nitromethane 45.1
    1,2-diethoxyethane 26.41
    benzonitrile 25.6
    trioctyl phosphate 6.78
    1-bromopropane 20.74
    gamma-valerolactone 90.18
    n-decanol 3.94
    triethyl phosphate 14.47
    4-methyl-2-pentanol 3.59
    propionitrile 11.04
    vinylene carbonate 44.16
    1,1,2-trichlorotrifluoroethane 49.09
    DMS 33.38
    cumene 8.37
    2-octanol 3.18
    2-hexanone 18.54
    octyl acetate 10.17
    limonene 8.89
    1,2-dimethoxyethane 40.09
    ethyl orthosilicate 13.13
    tributyl phosphate 9.19
    diacetone alcohol 19.58
    N,N-dimethylaniline 17.64
    acrylonitrile 23.62
    aniline 18.07
    1,3-propanediol 6.47
    bromobenzene 32.93
    dibromomethane 54.86
    1,1,2,2-tetrachloroethane 99.28
    2-methyl-cyclohexyl acetate 20.46
    tetrabutyl urea 14.06
    diisobutyl methanol 6.23
    2-phenylethanol 18.58
    styrene 14.97
    dioctyl adipate 15.99
    dimethyl sulfate 46.82
    ethyl butyrate 18.34
    methyl lactate 13.02
    butyl lactate 11.92
    diethyl carbonate 15.81
    propanediol butyl ether 8.31
    triethyl orthoformate 15.87
    p-tert-butyltoluene 7.23
    methyl 4-tert-butylbenzoate 23.5
    morpholine 39.19
    tert-butylamine 2.58
    n-dodecanol 3.54
    dimethoxymethane 47.62
    ethylene carbonate 30.15
    cyrene 23.23
    2-ethoxyethyl acetate 26.71
    2-ethylhexyl acetate 17.89
    1,2,4-trichlorobenzene 41.39
    4-methylpyridine 45.52
    dibutyl ether 9.66
    2,6-dimethyl-4-heptanol 6.23
    DEF 28.91
    dimethyl isosorbide 48.18
    tetrachloroethylene 62.25
    eugenol 24.6
    triacetin 24.02
    span 80 14.46
    1,4-butanediol 2.83
    1,1-dichloroethane 30.25
    2-methyl-1-pentanol 6.35
    methyl formate 23.47
    2-methyl-1-butanol 4.59
    n-decane 1.16
    butyronitrile 8.79
    3,7-dimethyl-1-octanol 5.41
    1-chlorooctane 4.98
    1-chlorotetradecane 3.02
    n-nonane 0.9
    undecane 0.98
    tert-butylcyclohexane 1.37
    cyclooctane 0.38
    cyclopentanol 7.35
    tetrahydropyran 25.56
    tert-amyl methyl ether 6.75
    2,5,8-trioxanonane 43.2
    1-hexene 3.42
    2-isopropoxyethanol 9.89
    2,2,2-trifluoroethanol 8.06
    methyl butyrate 21.69

    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