4'-Demethylnobiletin

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  • Identifiers

    CAS number
    34810-62-3

    Molecular formula
    C20H20O8

    SMILES
    COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 59.08%
    Spicy 58.01%
    Vanilla 55.57%
    Smoky 46.98%
    Woody 44.76%
    Balsamic 43.88%
    Sweet 42.15%
    Burnt 38.7%
    Powdery 37.79%
    Floral 33.71%

     

    Flavor
    Bitter 78.58%
    Bland 26.23%
    Parsley 22.9%
    Eugenol 22.78%
    Sweet-like 20.12%
    Cedarleaf 19.98%
    Ham 19.74%
    Spice 19.67%
    Allspice 19.53%
    Lovage 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.56 (neutral)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    822°C

    Melting point expt.

    • 147 - 148 °C

    Flash point

    • 211.23 ˚C est.

  • Synonyms

    • 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
    • 4'-Demethylnobiletin
    • RefChem:911738
    • 34810-62-3
    • 4'-hydroxy-3',5,6,7,8-pentamethoxyflavone
    • CHEMBL225703
    • 4 inverted exclamation marka-Demethylnobiletin
    • 4'-hydroxy-5,6,7,8,3'-pentamethoxyflavone
    • 4H-1-Benzopyran-4-one, 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxy-
    • 4a?Demethylnobiletin
    • SCHEMBL678646
    • orb1983136
    • SCHEMBL30082747
    • CHEBI:175929
    • DTXSID901150358
    • 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one
    • BDBM50412271
    • 2-(4-Hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
    • DA-70058
    • PD210967
    • HY-142066
    • CS-0373542
    • 34810-62-3

  • Applications

    4'-Demethylnobiletin (CAS 34810-62-3) is a polymethoxy flavonoid primarily encountered as a synthetic intermediate for the preparation of flavonoid derivatives in pharmaceutical research; it is used as an analytical reference material and standard for method development and structural analysis in analytical chemistry; it may be evaluated for cosmetic/personal care applications as a niche ingredient or precursor; and it serves as a research reagent in organic synthesis and medicinal chemistry investigations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.32
    methanol 0.28
    isopropanol 0.24
    water 0.0
    ethyl acetate 1.79
    n-propanol 0.44
    acetone 1.56
    n-butanol 0.33
    acetonitrile 1.15
    DMF 4.5
    toluene 0.42
    isobutanol 0.36
    1,4-dioxane 3.04
    methyl acetate 2.53
    THF 6.54
    2-butanone 2.14
    n-pentanol 0.46
    sec-butanol 0.35
    n-hexane 0.06
    ethylene glycol 0.35
    NMP 14.21
    cyclohexane 0.11
    DMSO 7.14
    n-butyl acetate 1.8
    n-octanol 0.5
    chloroform 4.4
    n-propyl acetate 1.73
    acetic acid 2.29
    dichloromethane 6.48
    cyclohexanone 4.69
    propylene glycol 0.16
    isopropyl acetate 1.02
    DMAc 9.51
    2-ethoxyethanol 1.94
    isopentanol 0.43
    n-heptane 0.11
    ethyl formate 1.4
    1,2-dichloroethane 4.57
    n-hexanol 0.52
    2-methoxyethanol 2.07
    isobutyl acetate 1.14
    tetrachloromethane 0.76
    n-pentyl acetate 1.74
    transcutol 3.4
    n-heptanol 0.6
    ethylbenzene 0.45
    MIBK 0.91
    2-propoxyethanol 2.67
    tert-butanol 0.46
    MTBE 0.5
    2-butoxyethanol 2.14
    propionic acid 1.4
    o-xylene 0.53
    formic acid 1.43
    diethyl ether 0.59
    m-xylene 0.32
    p-xylene 0.72
    chlorobenzene 1.12
    dimethyl carbonate 2.28
    n-octane 0.06
    formamide 2.65
    cyclopentanone 7.38
    2-pentanone 1.19
    anisole 0.94
    cyclopentyl methyl ether 1.67
    gamma-butyrolactone 11.24
    1-methoxy-2-propanol 1.11
    pyridine 4.52
    3-pentanone 1.57
    furfural 9.74
    n-dodecane 0.06
    diethylene glycol 2.74
    diisopropyl ether 0.21
    tert-amyl alcohol 0.58
    acetylacetone 2.68
    n-hexadecane 0.08
    acetophenone 2.41
    methyl propionate 2.25
    isopentyl acetate 1.91
    trichloroethylene 10.45
    n-nonanol 0.62
    cyclohexanol 0.67
    benzyl alcohol 1.23
    2-ethylhexanol 0.67
    isooctanol 0.61
    dipropyl ether 0.84
    1,2-dichlorobenzene 1.86
    ethyl lactate 1.15
    propylene carbonate 4.25
    n-methylformamide 2.0
    2-pentanol 0.23
    n-pentane 0.04
    1-propoxy-2-propanol 1.56
    1-methoxy-2-propyl acetate 2.53
    2-(2-methoxypropoxy) propanol 2.55
    mesitylene 0.22
    ε-caprolactone 4.73
    p-cymene 0.65
    epichlorohydrin 11.09
    1,1,1-trichloroethane 2.44
    2-aminoethanol 0.43
    morpholine-4-carbaldehyde 8.44
    sulfolane 17.18
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 3.18
    n-hexyl acetate 1.55
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 2.59
    sec-butyl acetate 1.11
    tert-butyl acetate 1.31
    decalin 0.11
    glycerin 0.73
    diglyme 6.51
    acrylic acid 2.2
    isopropyl myristate 0.78
    n-butyric acid 1.21
    acetyl acetate 1.93
    di(2-ethylhexyl) phthalate 1.29
    ethyl propionate 1.73
    nitromethane 7.8
    1,2-diethoxyethane 1.75
    benzonitrile 1.88
    trioctyl phosphate 0.9
    1-bromopropane 1.16
    gamma-valerolactone 10.23
    n-decanol 0.47
    triethyl phosphate 1.85
    4-methyl-2-pentanol 0.23
    propionitrile 1.26
    vinylene carbonate 3.99
    1,1,2-trichlorotrifluoroethane 10.75
    DMS 2.97
    cumene 0.43
    2-octanol 0.41
    2-hexanone 1.66
    octyl acetate 1.01
    limonene 0.71
    1,2-dimethoxyethane 4.29
    ethyl orthosilicate 1.63
    tributyl phosphate 1.15
    diacetone alcohol 1.9
    N,N-dimethylaniline 1.03
    acrylonitrile 2.34
    aniline 0.83
    1,3-propanediol 0.69
    bromobenzene 1.06
    dibromomethane 2.97
    1,1,2,2-tetrachloroethane 6.76
    2-methyl-cyclohexyl acetate 2.25
    tetrabutyl urea 1.92
    diisobutyl methanol 0.41
    2-phenylethanol 1.76
    styrene 0.41
    dioctyl adipate 1.6
    dimethyl sulfate 6.16
    ethyl butyrate 1.67
    methyl lactate 1.32
    butyl lactate 1.45
    diethyl carbonate 1.56
    propanediol butyl ether 1.07
    triethyl orthoformate 1.63
    p-tert-butyltoluene 0.53
    methyl 4-tert-butylbenzoate 2.9
    morpholine 3.37
    tert-butylamine 0.23
    n-dodecanol 0.37
    dimethoxymethane 2.87
    ethylene carbonate 3.02
    cyrene 4.42
    2-ethoxyethyl acetate 3.03
    2-ethylhexyl acetate 1.76
    1,2,4-trichlorobenzene 2.75
    4-methylpyridine 2.57
    dibutyl ether 0.71
    2,6-dimethyl-4-heptanol 0.41
    DEF 2.67
    dimethyl isosorbide 6.65
    tetrachloroethylene 5.78
    eugenol 2.71
    triacetin 2.68
    span 80 1.61
    1,4-butanediol 0.41
    1,1-dichloroethane 1.72
    2-methyl-1-pentanol 0.62
    methyl formate 2.34
    2-methyl-1-butanol 0.44
    n-decane 0.1
    butyronitrile 0.83
    3,7-dimethyl-1-octanol 0.54
    1-chlorooctane 0.46
    1-chlorotetradecane 0.24
    n-nonane 0.08
    undecane 0.08
    tert-butylcyclohexane 0.08
    cyclooctane 0.05
    cyclopentanol 1.11
    tetrahydropyran 1.66
    tert-amyl methyl ether 0.63
    2,5,8-trioxanonane 4.97
    1-hexene 0.2
    2-isopropoxyethanol 1.5
    2,2,2-trifluoroethanol 2.2
    methyl butyrate 2.17

    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