Thunberginol F

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  • Identifiers

    CAS number
    147666-82-8

    Molecular formula
    C15H10O5

    SMILES
    C1=CC\2=C(C(=C1)O)C(=O)O/C2=C\C3=CC(=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.93%
    Phenolic 55.88%
    Spicy 35.02%
    Burnt 30.19%
    Balsamic 27.34%
    Vanilla 26.73%
    Smoky 23.71%
    Medicinal 22.8%
    Bitter 22.26%
    Savory 19.2%

     

    Flavor
    Bitter 95.4%
    Odorless 24.16%
    Sweet-like 20.24%
    Cedarleaf 20.22%
    Lovage 20.21%
    Bland 20.13%
    Nitrile 19.68%
    Very strong 19.29%
    Parsley 19.27%
    Indole 18.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.49 (weak base)

    Molecular weight
    270.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    570°C

    Flash point

    • 243.22 ˚C est.

  • Synonyms

    • Thunberginol F
    • 147666-82-8
    • 2PA68RH5E6
    • CHEBI:68139
    • (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one
    • 1(3H)-Isobenzofuranone, 3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-, (Z)-
    • (3Z)-3-((3,4-dihydroxyphenyl)methylidene)-7-hydroxy-2-benzofuran-1-one
    • RefChem:189826
    • (3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-2-benzofuran-1(3H)-one
    • UNII-2PA68RH5E6
    • CHEMBL69084
    • SCHEMBL29906165
    • SCHEMBL29929639
    • DTXSID501029763
    • Q7798884
    • (Z)-3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-isobenzofuran-1(3H)-one
    • (3Z)-3-((3,4-DIHYDROXYPHENYL)METHYLENE)-7-HYDROXY-1(3H)-ISOBENZOFURANONE
    • 1(3H)-ISOBENZOFURANONE, 3-((3,4-DIHYDROXYPHENYL)METHYLENE)-7-HYDROXY-, (3Z)-
    • 147666-82-8

  • Applications

    Thunberginol F (CAS 147666-82-8) is a natural polyphenol under investigation for industrial applications based on its antioxidant activity and potential stabilizing properties. In cosmetics and personal care, it is considered a natural antioxidant ingredient that may help protect formulations and skin-compatible products. In food processing, it may serve as an antioxidant additive to help preserve quality, subject to applicable regulations. In polymers/plastics, it can function as a stabilizer or antioxidant additive for polymers and composites. In coatings/inks, it may be explored as an antioxidant/stabilizer to improve durability of coatings and printed materials. In pharmaceuticals and synthetic chemistry, it can be used as an intermediate or research starting material, with formulation and regulatory considerations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.28
    methanol 11.97
    isopropanol 13.58
    water 0.03
    ethyl acetate 14.98
    n-propanol 13.42
    acetone 24.2
    n-butanol 14.69
    acetonitrile 7.59
    DMF 82.48
    toluene 0.62
    isobutanol 6.15
    1,4-dioxane 33.64
    methyl acetate 14.69
    THF 151.84
    2-butanone 37.98
    n-pentanol 7.62
    sec-butanol 18.35
    n-hexane 0.01
    ethylene glycol 14.37
    NMP 21.43
    cyclohexane 0.02
    DMSO 196.72
    n-butyl acetate 10.7
    n-octanol 6.05
    chloroform 0.17
    n-propyl acetate 9.66
    acetic acid 12.68
    dichloromethane 0.1
    cyclohexanone 22.12
    propylene glycol 23.56
    isopropyl acetate 17.36
    DMAc 114.22
    2-ethoxyethanol 63.19
    isopentanol 14.47
    n-heptane 0.05
    ethyl formate 6.23
    1,2-dichloroethane 0.45
    n-hexanol 7.06
    2-methoxyethanol 178.05
    isobutyl acetate 4.41
    tetrachloromethane 0.06
    n-pentyl acetate 9.45
    transcutol 206.39
    n-heptanol 6.7
    ethylbenzene 0.53
    MIBK 21.29
    2-propoxyethanol 70.01
    tert-butanol 29.29
    MTBE 11.06
    2-butoxyethanol 32.06
    propionic acid 11.86
    o-xylene 0.76
    formic acid 11.07
    diethyl ether 6.93
    m-xylene 0.71
    p-xylene 0.61
    chlorobenzene 0.34
    dimethyl carbonate 14.26
    n-octane 0.05
    formamide 46.05
    cyclopentanone 38.82
    2-pentanone 28.15
    anisole 6.88
    cyclopentyl methyl ether 12.69
    gamma-butyrolactone 33.71
    1-methoxy-2-propanol 146.47
    pyridine 8.44
    3-pentanone 11.88
    furfural 20.25
    n-dodecane 0.17
    diethylene glycol 80.0
    diisopropyl ether 2.14
    tert-amyl alcohol 23.09
    acetylacetone 48.31
    n-hexadecane 0.21
    acetophenone 8.17
    methyl propionate 18.88
    isopentyl acetate 11.58
    trichloroethylene 1.23
    n-nonanol 7.1
    cyclohexanol 8.41
    benzyl alcohol 8.32
    2-ethylhexanol 4.84
    isooctanol 6.26
    dipropyl ether 6.53
    1,2-dichlorobenzene 0.56
    ethyl lactate 17.81
    propylene carbonate 11.0
    n-methylformamide 31.82
    2-pentanol 12.63
    n-pentane 0.02
    1-propoxy-2-propanol 51.86
    1-methoxy-2-propyl acetate 36.16
    2-(2-methoxypropoxy) propanol 49.85
    mesitylene 0.63
    ε-caprolactone 20.62
    p-cymene 1.15
    epichlorohydrin 38.22
    1,1,1-trichloroethane 0.4
    2-aminoethanol 25.44
    morpholine-4-carbaldehyde 53.24
    sulfolane 60.66
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 24.66
    n-hexyl acetate 12.64
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 71.61
    sec-butyl acetate 9.3
    tert-butyl acetate 27.43
    decalin 0.06
    glycerin 71.42
    diglyme 101.21
    acrylic acid 11.33
    isopropyl myristate 8.52
    n-butyric acid 16.83
    acetyl acetate 8.49
    di(2-ethylhexyl) phthalate 7.28
    ethyl propionate 11.43
    nitromethane 49.18
    1,2-diethoxyethane 35.85
    benzonitrile 4.19
    trioctyl phosphate 6.3
    1-bromopropane 0.28
    gamma-valerolactone 64.68
    n-decanol 5.91
    triethyl phosphate 7.22
    4-methyl-2-pentanol 8.62
    propionitrile 10.17
    vinylene carbonate 7.33
    1,1,2-trichlorotrifluoroethane 33.03
    DMS 14.48
    cumene 0.56
    2-octanol 5.2
    2-hexanone 15.05
    octyl acetate 9.46
    limonene 1.52
    1,2-dimethoxyethane 84.94
    ethyl orthosilicate 6.89
    tributyl phosphate 7.47
    diacetone alcohol 73.87
    N,N-dimethylaniline 4.5
    acrylonitrile 14.52
    aniline 4.05
    1,3-propanediol 53.91
    bromobenzene 0.2
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 2.05
    2-methyl-cyclohexyl acetate 8.52
    tetrabutyl urea 12.81
    diisobutyl methanol 5.82
    2-phenylethanol 10.88
    styrene 0.48
    dioctyl adipate 11.64
    dimethyl sulfate 26.79
    ethyl butyrate 9.58
    methyl lactate 40.65
    butyl lactate 16.55
    diethyl carbonate 6.8
    propanediol butyl ether 34.78
    triethyl orthoformate 11.19
    p-tert-butyltoluene 1.37
    methyl 4-tert-butylbenzoate 16.48
    morpholine 58.51
    tert-butylamine 4.98
    n-dodecanol 4.69
    dimethoxymethane 90.06
    ethylene carbonate 6.95
    cyrene 28.67
    2-ethoxyethyl acetate 20.84
    2-ethylhexyl acetate 6.81
    1,2,4-trichlorobenzene 1.25
    4-methylpyridine 6.19
    dibutyl ether 8.58
    2,6-dimethyl-4-heptanol 5.82
    DEF 27.33
    dimethyl isosorbide 57.95
    tetrachloroethylene 0.9
    eugenol 22.25
    triacetin 20.26
    span 80 25.96
    1,4-butanediol 11.21
    1,1-dichloroethane 0.27
    2-methyl-1-pentanol 8.23
    methyl formate 16.38
    2-methyl-1-butanol 11.28
    n-decane 0.21
    butyronitrile 8.24
    3,7-dimethyl-1-octanol 8.02
    1-chlorooctane 1.2
    1-chlorotetradecane 0.8
    n-nonane 0.12
    undecane 0.19
    tert-butylcyclohexane 0.07
    cyclooctane 0.02
    cyclopentanol 9.98
    tetrahydropyran 13.51
    tert-amyl methyl ether 12.43
    2,5,8-trioxanonane 85.46
    1-hexene 0.14
    2-isopropoxyethanol 35.01
    2,2,2-trifluoroethanol 5.5
    methyl butyrate 12.58

    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