3'-Demethylnobiletin

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  • Identifiers

    CAS number
    112448-39-2

    Molecular formula
    C20H20O8

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 56.7%
    Spicy 54.59%
    Vanilla 51.27%
    Smoky 43.94%
    Woody 42.88%
    Balsamic 40.39%
    Sweet 37.8%
    Burnt 37.33%
    Powdery 35.67%
    Fruity 31.81%

     

    Flavor
    Bitter 80.03%
    Bland 26.6%
    Parsley 22.89%
    Eugenol 22.47%
    Sweet-like 20.13%
    Cedarleaf 20.08%
    Lovage 19.49%
    Ham 19.4%
    Carrot 19.28%
    Allspice 19.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.67 (neutral)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    823°C

    Melting point expt.

    • 139 - 140 °C

    Flash point

    • 208.72 ˚C est.

  • Synonyms

    • 3'-Demethylnobiletin
    • 96E9T839AP
    • 2-(3-HYDROXY-4-METHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-1-BENZOPYRAN-4-ONE
    • RefChem:25854
    • 112448-39-2
    • 3'-hydroxy-5,6,7,8,4'-pentamethoxyflavone
    • 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
    • 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
    • 4H-1-Benzopyran-4-one, 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-
    • UNII-96E9T839AP
    • CHEMBL225704
    • orb1297505
    • SCHEMBL1764091
    • SCHEMBL30082749
    • DTXSID80150057
    • CHEBI:175928
    • HY-N4127
    • MEA44839
    • 2-(3-hydroxy-4-methoxy-phenyl)-5,6,7,8-tetramethoxy-chromen-4-one
    • 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one
    • LMPK12111478
    • AKOS030530144
    • EBC-615605
    • FS-8083
    • DA-49577
    • PD125556
    • CS-0032152
    • F21505
    • 3 inverted exclamation marka-Hydroxy-4 inverted exclamation marka,5,6,7,8-pentamethoxyflavone
    • 112448-39-2

  • Applications

    3'-Demethylnobiletin, CAS 112448-39-2, is considered a potential ingredient in cosmetics and personal care, serving as a natural antioxidant that may enhance stability and protect skin and hair formulations. In pharmaceutical research, it is commonly evaluated as a reagent or biological screening compound to explore bioactivities related to anti-inflammatory mechanisms and other pharmacological endpoints at the research stage. It is also used as a synthetic intermediate to access related flavonoid derivatives for chemical synthesis workflows. In the coatings and inks sector, it may be studied as a photostabilizer additive or reference component for flavonoid-related materials, depending on local regulations and formulation safety limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.23
    methanol 0.21
    isopropanol 0.19
    water 0.0
    ethyl acetate 1.81
    n-propanol 0.34
    acetone 1.3
    n-butanol 0.27
    acetonitrile 1.02
    DMF 3.89
    toluene 0.36
    isobutanol 0.3
    1,4-dioxane 2.56
    methyl acetate 2.38
    THF 5.62
    2-butanone 1.98
    n-pentanol 0.35
    sec-butanol 0.29
    n-hexane 0.05
    ethylene glycol 0.24
    NMP 13.24
    cyclohexane 0.1
    DMSO 6.3
    n-butyl acetate 1.68
    n-octanol 0.41
    chloroform 4.3
    n-propyl acetate 1.56
    acetic acid 2.03
    dichloromethane 6.28
    cyclohexanone 4.18
    propylene glycol 0.12
    isopropyl acetate 1.0
    DMAc 8.92
    2-ethoxyethanol 1.53
    isopentanol 0.36
    n-heptane 0.09
    ethyl formate 1.26
    1,2-dichloroethane 4.34
    n-hexanol 0.44
    2-methoxyethanol 1.64
    isobutyl acetate 0.95
    tetrachloromethane 0.72
    n-pentyl acetate 1.54
    transcutol 2.87
    n-heptanol 0.48
    ethylbenzene 0.36
    MIBK 0.83
    2-propoxyethanol 2.36
    tert-butanol 0.37
    MTBE 0.47
    2-butoxyethanol 1.78
    propionic acid 1.25
    o-xylene 0.45
    formic acid 1.15
    diethyl ether 0.56
    m-xylene 0.26
    p-xylene 0.59
    chlorobenzene 0.96
    dimethyl carbonate 2.18
    n-octane 0.05
    formamide 2.16
    cyclopentanone 6.35
    2-pentanone 1.09
    anisole 0.82
    cyclopentyl methyl ether 1.47
    gamma-butyrolactone 10.18
    1-methoxy-2-propanol 0.93
    pyridine 3.78
    3-pentanone 1.56
    furfural 8.65
    n-dodecane 0.05
    diethylene glycol 2.26
    diisopropyl ether 0.19
    tert-amyl alcohol 0.49
    acetylacetone 2.47
    n-hexadecane 0.06
    acetophenone 2.13
    methyl propionate 2.21
    isopentyl acetate 1.77
    trichloroethylene 9.94
    n-nonanol 0.51
    cyclohexanol 0.57
    benzyl alcohol 0.95
    2-ethylhexanol 0.6
    isooctanol 0.5
    dipropyl ether 0.77
    1,2-dichlorobenzene 1.67
    ethyl lactate 0.99
    propylene carbonate 3.81
    n-methylformamide 1.72
    2-pentanol 0.19
    n-pentane 0.03
    1-propoxy-2-propanol 1.39
    1-methoxy-2-propyl acetate 2.47
    2-(2-methoxypropoxy) propanol 2.23
    mesitylene 0.19
    ε-caprolactone 4.3
    p-cymene 0.57
    epichlorohydrin 9.98
    1,1,1-trichloroethane 2.32
    2-aminoethanol 0.31
    morpholine-4-carbaldehyde 7.68
    sulfolane 16.0
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 2.88
    n-hexyl acetate 1.43
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 2.16
    sec-butyl acetate 1.0
    tert-butyl acetate 1.25
    decalin 0.1
    glycerin 0.55
    diglyme 5.74
    acrylic acid 1.9
    isopropyl myristate 0.69
    n-butyric acid 1.08
    acetyl acetate 1.87
    di(2-ethylhexyl) phthalate 1.12
    ethyl propionate 1.66
    nitromethane 7.12
    1,2-diethoxyethane 1.56
    benzonitrile 1.52
    trioctyl phosphate 0.79
    1-bromopropane 1.08
    gamma-valerolactone 8.76
    n-decanol 0.38
    triethyl phosphate 1.81
    4-methyl-2-pentanol 0.19
    propionitrile 1.1
    vinylene carbonate 3.62
    1,1,2-trichlorotrifluoroethane 9.8
    DMS 2.88
    cumene 0.36
    2-octanol 0.33
    2-hexanone 1.45
    octyl acetate 0.91
    limonene 0.65
    1,2-dimethoxyethane 3.7
    ethyl orthosilicate 1.52
    tributyl phosphate 1.06
    diacetone alcohol 1.66
    N,N-dimethylaniline 0.91
    acrylonitrile 2.02
    aniline 0.72
    1,3-propanediol 0.53
    bromobenzene 0.9
    dibromomethane 2.77
    1,1,2,2-tetrachloroethane 6.44
    2-methyl-cyclohexyl acetate 2.08
    tetrabutyl urea 1.74
    diisobutyl methanol 0.37
    2-phenylethanol 1.47
    styrene 0.34
    dioctyl adipate 1.44
    dimethyl sulfate 5.96
    ethyl butyrate 1.58
    methyl lactate 1.16
    butyl lactate 1.25
    diethyl carbonate 1.5
    propanediol butyl ether 0.84
    triethyl orthoformate 1.55
    p-tert-butyltoluene 0.47
    methyl 4-tert-butylbenzoate 2.59
    morpholine 2.9
    tert-butylamine 0.19
    n-dodecanol 0.3
    dimethoxymethane 2.51
    ethylene carbonate 2.72
    cyrene 3.82
    2-ethoxyethyl acetate 2.73
    2-ethylhexyl acetate 1.67
    1,2,4-trichlorobenzene 2.51
    4-methylpyridine 2.16
    dibutyl ether 0.63
    2,6-dimethyl-4-heptanol 0.37
    DEF 2.6
    dimethyl isosorbide 6.03
    tetrachloroethylene 5.49
    eugenol 2.39
    triacetin 2.42
    span 80 1.35
    1,4-butanediol 0.3
    1,1-dichloroethane 1.56
    2-methyl-1-pentanol 0.5
    methyl formate 2.01
    2-methyl-1-butanol 0.37
    n-decane 0.08
    butyronitrile 0.72
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.4
    1-chlorotetradecane 0.2
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.07
    cyclooctane 0.04
    cyclopentanol 0.93
    tetrahydropyran 1.43
    tert-amyl methyl ether 0.61
    2,5,8-trioxanonane 4.4
    1-hexene 0.17
    2-isopropoxyethanol 1.2
    2,2,2-trifluoroethanol 1.97
    methyl butyrate 2.03

    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