Herbacetin

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  • Identifiers

    CAS number
    527-95-7

    Molecular formula
    C15H10O7

    SMILES
    C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Phenolic 60.47%
    Odorless 59.5%
    Burnt 40.66%
    Smoky 28.14%
    Medicinal 26.3%
    Spicy 22.04%
    Savory 19.72%
    Balsamic 18.61%
    Bitter 18.17%
    Meaty 17.74%

     

    Flavor
    Bitter 92.99%
    Odorless 25.38%
    Sweet-like 21.89%
    Mild 21.33%
    Very strong 20.51%
    Eugenol 20.43%
    Indole 20.29%
    Cedarleaf 20.24%
    Rotten 20.05%
    Bland 19.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    10.2 (weak base)

    Molecular weight
    302.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1195°C

    Flash point

    • 249.92 ˚C est.

  • Synonyms

    • Herbacetin
    • 527-95-7
    • 8-Hydroxykaempferol
    • 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • 736854V2KE
    • CHEBI:27673
    • DTXSID70415061
    • RefChem:38357
    • DTXCID30365912
    • Isoarticulatidin
    • 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
    • 3,5,7,8,4'-Pentahydroxyflavone
    • 3,4',5,7,8-Pentahydroxyflavone
    • MFCD00210585
    • CHEMBL611029
    • Flavone, 3,4',5,7,8-pentahydroxy-
    • 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-
    • Pollenin A
    • Herbacetin (Standard)
    • C02806
    • SCHEMBL872691
    • orb1301293
    • Herbacetin, >=98% (HPLC)
    • SCHEMBL31442430
    • UNII-736854V2KE
    • HY-N0240R
    • WLZ4737
    • HY-N0240
    • BDBM50304350
    • LMPK12113149
    • AKOS030573690
    • EBC-616864
    • FH66578
    • AS-75981
    • DA-53950
    • CS-0008272
    • Q3073325
    • 527-95-7

  • Applications

    Herbacetin, CAS 527-95-7, is primarily used as a synthetic intermediate and a research tool in organic synthesis and pharmaceutical development. It may be evaluated as an antioxidant additive in cosmetics and personal care formulations, and as a stabilizer or antioxidant in polymers, plastics, and coatings. It can also function as a metal chelating agent in certain formulation contexts. In food processing and related industrial sectors, it is considered for potential use as a natural antioxidant. Its use is typically subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.91
    methanol 2.26
    isopropanol 2.79
    water 0.01
    ethyl acetate 1.75
    n-propanol 4.65
    acetone 0.03
    n-butanol 4.72
    acetonitrile 0.08
    DMF 13.04
    toluene 0.06
    isobutanol 2.02
    1,4-dioxane 1.83
    methyl acetate 1.15
    THF 17.93
    2-butanone 1.67
    n-pentanol 1.51
    sec-butanol 6.99
    n-hexane 0.0
    ethylene glycol 4.42
    NMP 20.7
    cyclohexane 0.0
    DMSO 31.94
    n-butyl acetate 1.54
    n-octanol 3.0
    chloroform 0.0
    n-propyl acetate 0.99
    acetic acid 0.96
    dichloromethane 0.0
    cyclohexanone 1.99
    propylene glycol 5.76
    isopropyl acetate 1.58
    DMAc 34.09
    2-ethoxyethanol 17.09
    isopentanol 3.94
    n-heptane 0.02
    ethyl formate 0.55
    1,2-dichloroethane 0.0
    n-hexanol 1.89
    2-methoxyethanol 56.51
    isobutyl acetate 0.22
    tetrachloromethane 0.0
    n-pentyl acetate 1.86
    transcutol 21.47
    n-heptanol 2.89
    ethylbenzene 0.06
    MIBK 1.18
    2-propoxyethanol 20.35
    tert-butanol 4.95
    MTBE 1.66
    2-butoxyethanol 11.37
    propionic acid 2.3
    o-xylene 0.12
    formic acid 2.38
    diethyl ether 0.54
    m-xylene 0.07
    p-xylene 0.04
    chlorobenzene 0.0
    dimethyl carbonate 1.61
    n-octane 0.01
    formamide 5.51
    cyclopentanone 4.37
    2-pentanone 1.27
    anisole 0.59
    cyclopentyl methyl ether 3.47
    gamma-butyrolactone 7.1
    1-methoxy-2-propanol 50.41
    pyridine 0.93
    3-pentanone 0.81
    furfural 3.44
    n-dodecane 0.02
    diethylene glycol 20.94
    diisopropyl ether 0.19
    tert-amyl alcohol 10.0
    acetylacetone 1.67
    n-hexadecane 0.03
    acetophenone 0.83
    methyl propionate 3.89
    isopentyl acetate 1.52
    trichloroethylene 0.0
    n-nonanol 3.24
    cyclohexanol 2.71
    benzyl alcohol 1.0
    2-ethylhexanol 1.27
    isooctanol 2.05
    dipropyl ether 1.32
    1,2-dichlorobenzene 0.01
    ethyl lactate 2.76
    propylene carbonate 1.29
    n-methylformamide 5.1
    2-pentanol 3.67
    n-pentane 0.0
    1-propoxy-2-propanol 14.69
    1-methoxy-2-propyl acetate 6.7
    2-(2-methoxypropoxy) propanol 9.75
    mesitylene 0.05
    ε-caprolactone 5.4
    p-cymene 0.19
    epichlorohydrin 3.01
    1,1,1-trichloroethane 0.0
    2-aminoethanol 9.29
    morpholine-4-carbaldehyde 17.7
    sulfolane 21.02
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.77
    n-hexyl acetate 2.99
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 15.4
    sec-butyl acetate 0.89
    tert-butyl acetate 2.93
    decalin 0.01
    glycerin 23.63
    diglyme 19.55
    acrylic acid 1.87
    isopropyl myristate 1.2
    n-butyric acid 3.22
    acetyl acetate 0.3
    di(2-ethylhexyl) phthalate 0.98
    ethyl propionate 1.64
    nitromethane 1.69
    1,2-diethoxyethane 3.39
    benzonitrile 0.2
    trioctyl phosphate 1.16
    1-bromopropane 0.01
    gamma-valerolactone 14.2
    n-decanol 2.18
    triethyl phosphate 1.0
    4-methyl-2-pentanol 1.58
    propionitrile 0.47
    vinylene carbonate 0.57
    1,1,2-trichlorotrifluoroethane 5.51
    DMS 1.58
    cumene 0.05
    2-octanol 2.25
    2-hexanone 0.85
    octyl acetate 1.93
    limonene 0.29
    1,2-dimethoxyethane 12.79
    ethyl orthosilicate 0.97
    tributyl phosphate 0.96
    diacetone alcohol 16.07
    N,N-dimethylaniline 0.61
    acrylonitrile 0.72
    aniline 0.66
    1,3-propanediol 17.93
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.01
    2-methyl-cyclohexyl acetate 1.0
    tetrabutyl urea 2.05
    diisobutyl methanol 0.96
    2-phenylethanol 1.45
    styrene 0.03
    dioctyl adipate 1.69
    dimethyl sulfate 4.08
    ethyl butyrate 1.6
    methyl lactate 10.27
    butyl lactate 3.66
    diethyl carbonate 0.68
    propanediol butyl ether 9.9
    triethyl orthoformate 1.93
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 3.4
    morpholine 11.43
    tert-butylamine 0.84
    n-dodecanol 1.3
    dimethoxymethane 10.29
    ethylene carbonate 0.51
    cyrene 7.31
    2-ethoxyethyl acetate 3.4
    2-ethylhexyl acetate 0.95
    1,2,4-trichlorobenzene 0.03
    4-methylpyridine 0.71
    dibutyl ether 1.35
    2,6-dimethyl-4-heptanol 0.96
    DEF 7.75
    dimethyl isosorbide 11.1
    tetrachloroethylene 0.01
    eugenol 3.86
    triacetin 2.57
    span 80 6.33
    1,4-butanediol 2.45
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 1.78
    methyl formate 1.3
    2-methyl-1-butanol 5.04
    n-decane 0.04
    butyronitrile 0.4
    3,7-dimethyl-1-octanol 1.87
    1-chlorooctane 0.22
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 3.64
    tetrahydropyran 1.28
    tert-amyl methyl ether 3.64
    2,5,8-trioxanonane 14.33
    1-hexene 0.02
    2-isopropoxyethanol 7.32
    2,2,2-trifluoroethanol 0.52
    methyl butyrate 1.92

    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