Datiscetin

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  • Identifiers

    CAS number
    480-15-9

    Molecular formula
    C15H10O6

    SMILES
    C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 62.0%
    Odorless 57.42%
    Burnt 37.44%
    Medicinal 28.28%
    Smoky 26.21%
    Spicy 23.08%
    Bitter 21.56%
    Savory 19.79%
    Balsamic 19.36%
    Animal 18.27%

     

    Flavor
    Bitter 93.89%
    Odorless 24.99%
    Sweet-like 21.38%
    Very strong 20.9%
    Cedarleaf 20.76%
    Indole 20.58%
    Nitrile 20.47%
    Lovage 20.11%
    Eugenol 20.05%
    Rotten 20.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    10.18 (weak base)

    Molecular weight
    286.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    832°C

    Flash point

    • 232.9 ˚C est.

  • Synonyms

    • Datiscetin
    • 2',3,5,7-Tetrahydroxyflavone
    • 3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
    • 3,5,7,2'-Tetrahydroxyflavone
    • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-
    • UNII-M8C5EH705I
    • AKALBIR
    • M8C5EH705I
    • 3,5,7-Trihydroxy-2-(2-Hydroxyphenyl)-4h-1-Benzopyran-4-One
    • DATISCETIN [MI]
    • 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
    • EINECS 207-541-3
    • 3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-4-benzopyrone
    • CHEBI:75107
    • C.I. NATURAL YELLOW 12
    • DTXSID50197378
    • C.I. 75630
    • RefChem:130993
    • DTXCID60119869
    • WCNLFPKXBGWWDS-UHFFFAOYSA-N
    • 480-15-9
    • MFCD00017307
    • 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-1-benzopyran-4-one
    • Datiscetin (16)
    • SCHEMBL43916
    • CHEMBL503168
    • orb1683833
    • SCHEMBL29737517
    • SCHEMBL30822630
    • GTPL12440
    • BDBM153270
    • HY-N8722
    • EX-A10851
    • LMPK12111622
    • AKOS028111775
    • CCG-208384
    • FT65739
    • NCGC00163533-01
    • DB-051496
    • CS-0148972
    • NS00021168
    • ST50309298
    • C10036
    • G91879
    • SR-05000002281
    • SR-05000002281-2
    • Q27105031
    • 480-15-9

  • Applications

    Datiscetin (CAS 480-15-9) is a flavonoid polyphenol primarily explored as an organic synthesis intermediate and a potential natural antioxidant; in cosmetics and personal care, it is evaluated as a natural antioxidant; in plastics, coatings, and inks, it may serve as an antioxidant stabilizer; in pharmaceutical research and medicinal chemistry, it is considered a precursor or building block for flavonoid derivatives; in agriculture, it is investigated as a bioactive compound for crop science research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.01
    methanol 6.87
    isopropanol 9.37
    water 0.0
    ethyl acetate 6.69
    n-propanol 10.04
    acetone 6.03
    n-butanol 11.18
    acetonitrile 2.17
    DMF 69.79
    toluene 0.26
    isobutanol 5.52
    1,4-dioxane 7.06
    methyl acetate 5.58
    THF 137.71
    2-butanone 16.35
    n-pentanol 6.01
    sec-butanol 9.68
    n-hexane 0.01
    ethylene glycol 8.43
    NMP 61.28
    cyclohexane 0.01
    DMSO 725.57
    n-butyl acetate 6.1
    n-octanol 3.01
    chloroform 0.01
    n-propyl acetate 5.62
    acetic acid 5.7
    dichloromethane 0.01
    cyclohexanone 17.31
    propylene glycol 11.69
    isopropyl acetate 5.24
    DMAc 78.85
    2-ethoxyethanol 35.42
    isopentanol 9.19
    n-heptane 0.03
    ethyl formate 3.85
    1,2-dichloroethane 0.12
    n-hexanol 5.03
    2-methoxyethanol 118.44
    isobutyl acetate 1.86
    tetrachloromethane 0.0
    n-pentyl acetate 4.15
    transcutol 56.05
    n-heptanol 3.38
    ethylbenzene 0.22
    MIBK 7.34
    2-propoxyethanol 47.51
    tert-butanol 12.35
    MTBE 2.61
    2-butoxyethanol 17.1
    propionic acid 5.28
    o-xylene 0.27
    formic acid 5.37
    diethyl ether 1.82
    m-xylene 0.28
    p-xylene 0.24
    chlorobenzene 0.08
    dimethyl carbonate 4.22
    n-octane 0.02
    formamide 16.31
    cyclopentanone 49.6
    2-pentanone 13.75
    anisole 1.49
    cyclopentyl methyl ether 9.97
    gamma-butyrolactone 43.76
    1-methoxy-2-propanol 87.9
    pyridine 4.64
    3-pentanone 4.76
    furfural 18.11
    n-dodecane 0.05
    diethylene glycol 46.09
    diisopropyl ether 0.45
    tert-amyl alcohol 10.27
    acetylacetone 16.97
    n-hexadecane 0.06
    acetophenone 3.37
    methyl propionate 10.06
    isopentyl acetate 5.32
    trichloroethylene 0.16
    n-nonanol 3.4
    cyclohexanol 5.81
    benzyl alcohol 3.63
    2-ethylhexanol 2.84
    isooctanol 2.77
    dipropyl ether 2.81
    1,2-dichlorobenzene 0.1
    ethyl lactate 7.87
    propylene carbonate 7.94
    n-methylformamide 22.05
    2-pentanol 6.57
    n-pentane 0.01
    1-propoxy-2-propanol 32.03
    1-methoxy-2-propyl acetate 17.31
    2-(2-methoxypropoxy) propanol 18.06
    mesitylene 0.16
    ε-caprolactone 17.22
    p-cymene 0.49
    epichlorohydrin 32.77
    1,1,1-trichloroethane 0.04
    2-aminoethanol 15.01
    morpholine-4-carbaldehyde 45.87
    sulfolane 116.79
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 22.91
    n-hexyl acetate 5.49
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 27.65
    sec-butyl acetate 3.24
    tert-butyl acetate 7.38
    decalin 0.02
    glycerin 40.45
    diglyme 39.99
    acrylic acid 5.52
    isopropyl myristate 2.54
    n-butyric acid 9.87
    acetyl acetate 1.94
    di(2-ethylhexyl) phthalate 2.63
    ethyl propionate 5.27
    nitromethane 21.86
    1,2-diethoxyethane 8.15
    benzonitrile 1.93
    trioctyl phosphate 2.63
    1-bromopropane 0.13
    gamma-valerolactone 70.77
    n-decanol 2.58
    triethyl phosphate 2.65
    4-methyl-2-pentanol 3.5
    propionitrile 3.56
    vinylene carbonate 3.82
    1,1,2-trichlorotrifluoroethane 20.82
    DMS 4.3
    cumene 0.19
    2-octanol 2.35
    2-hexanone 8.68
    octyl acetate 3.49
    limonene 0.65
    1,2-dimethoxyethane 38.2
    ethyl orthosilicate 2.32
    tributyl phosphate 3.0
    diacetone alcohol 35.45
    N,N-dimethylaniline 1.42
    acrylonitrile 5.86
    aniline 1.6
    1,3-propanediol 37.12
    bromobenzene 0.04
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.25
    2-methyl-cyclohexyl acetate 3.29
    tetrabutyl urea 5.41
    diisobutyl methanol 2.2
    2-phenylethanol 4.62
    styrene 0.16
    dioctyl adipate 4.04
    dimethyl sulfate 12.85
    ethyl butyrate 4.83
    methyl lactate 21.6
    butyl lactate 8.23
    diethyl carbonate 2.24
    propanediol butyl ether 16.38
    triethyl orthoformate 4.12
    p-tert-butyltoluene 0.5
    methyl 4-tert-butylbenzoate 6.12
    morpholine 29.85
    tert-butylamine 1.97
    n-dodecanol 1.79
    dimethoxymethane 33.18
    ethylene carbonate 3.33
    cyrene 18.62
    2-ethoxyethyl acetate 7.83
    2-ethylhexyl acetate 3.32
    1,2,4-trichlorobenzene 0.23
    4-methylpyridine 4.12
    dibutyl ether 2.53
    2,6-dimethyl-4-heptanol 2.2
    DEF 19.8
    dimethyl isosorbide 30.45
    tetrachloroethylene 0.11
    eugenol 8.1
    triacetin 6.21
    span 80 11.03
    1,4-butanediol 6.71
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 5.31
    methyl formate 9.3
    2-methyl-1-butanol 7.82
    n-decane 0.07
    butyronitrile 4.06
    3,7-dimethyl-1-octanol 2.85
    1-chlorooctane 0.42
    1-chlorotetradecane 0.22
    n-nonane 0.04
    undecane 0.06
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 11.34
    tetrahydropyran 5.75
    tert-amyl methyl ether 3.81
    2,5,8-trioxanonane 30.78
    1-hexene 0.11
    2-isopropoxyethanol 17.4
    2,2,2-trifluoroethanol 1.93
    methyl butyrate 8.42

    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