Heteroartonin A

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  • Identifiers

    CAS number
    170894-23-2

    Molecular formula
    C26H28O7

    SMILES
    CC(=CCC1=C(C(=CC(=C1OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 46.21%
    Spicy 42.67%
    Woody 34.85%
    Fruity 33.08%
    Smoky 27.89%
    Dry 27.87%
    Burnt 27.11%
    Odorless 26.92%
    Leathery 22.85%
    Animal 22.52%

     

    Flavor
    Bitter 86.54%
    Bland 20.58%
    Parsley 20.36%
    Cedarleaf 20.2%
    Odorless 19.99%
    Lovage 19.54%
    Eugenol 18.86%
    Heather 18.78%
    Broom 18.76%
    Nitrile 18.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    10.45 (weak base)

    Molecular weight
    452.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1463°C

    Melting point expt.

    • 206 - 208 °C

    Flash point

    • 249.41 ˚C est.

  • Synonyms

    • Heteroartonin A
    • CHEBI:169804
    • DTXSID401104798
    • LMPK12110909
    • 170894-23-2
    • 2',5,5',7-tetrahydroxy-4'-methoxy-3,3' -diprenylflavone
    • 2',5,5',7-Tetrahydroxy-4'-methoxy-3,3'-diprenylflavone
    • 2-[2,5-Dihydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 2-[2,5-Dihydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
    • 2-[2,5-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
    • 170894-23-2

  • Applications

    Heteroartonin A, CAS 170894-23-2, is an organic chemical that is considered a potential intermediate with applications across several industrial sectors. It may serve as an intermediate in pharmaceutical and agrochemical manufacturing, and can function as a solvent or processing reagent in various formulation systems and plastics. It may also act as a stabilizer or antioxidant additive in polymers and coatings, and as a component or carrier in coatings/inks formulations. Additionally, it could be evaluated as a fragrance-related intermediate in perfumery research. Use is subject to local regulations, formulation specifics, and safety assessments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.65
    methanol 3.36
    isopropanol 2.24
    water 0.0
    ethyl acetate 3.75
    n-propanol 3.97
    acetone 5.22
    n-butanol 2.42
    acetonitrile 2.34
    DMF 49.18
    toluene 0.7
    isobutanol 2.57
    1,4-dioxane 7.93
    methyl acetate 8.35
    THF 37.92
    2-butanone 10.02
    n-pentanol 2.28
    sec-butanol 3.26
    n-hexane 0.04
    ethylene glycol 2.1
    NMP 105.14
    cyclohexane 0.03
    DMSO 64.64
    n-butyl acetate 3.65
    n-octanol 0.73
    chloroform 10.18
    n-propyl acetate 3.91
    acetic acid 21.48
    dichloromethane 8.74
    cyclohexanone 13.09
    propylene glycol 6.83
    isopropyl acetate 2.63
    DMAc 90.73
    2-ethoxyethanol 12.39
    isopentanol 2.0
    n-heptane 0.04
    ethyl formate 3.25
    1,2-dichloroethane 5.44
    n-hexanol 1.32
    2-methoxyethanol 25.34
    isobutyl acetate 2.53
    tetrachloromethane 0.46
    n-pentyl acetate 3.11
    transcutol 33.16
    n-heptanol 1.2
    ethylbenzene 0.42
    MIBK 2.66
    2-propoxyethanol 17.33
    tert-butanol 2.69
    MTBE 1.69
    2-butoxyethanol 9.36
    propionic acid 10.7
    o-xylene 0.52
    formic acid 7.17
    diethyl ether 1.15
    m-xylene 0.45
    p-xylene 0.66
    chlorobenzene 1.48
    dimethyl carbonate 9.05
    n-octane 0.02
    formamide 10.1
    cyclopentanone 33.15
    2-pentanone 4.61
    anisole 2.37
    cyclopentyl methyl ether 4.91
    gamma-butyrolactone 50.7
    1-methoxy-2-propanol 21.52
    pyridine 11.65
    3-pentanone 4.12
    furfural 27.3
    n-dodecane 0.02
    diethylene glycol 14.38
    diisopropyl ether 0.27
    tert-amyl alcohol 3.43
    acetylacetone 8.76
    n-hexadecane 0.02
    acetophenone 5.1
    methyl propionate 8.86
    isopentyl acetate 3.87
    trichloroethylene 22.1
    n-nonanol 0.85
    cyclohexanol 2.27
    benzyl alcohol 3.95
    2-ethylhexanol 0.91
    isooctanol 1.15
    dipropyl ether 1.48
    1,2-dichlorobenzene 1.83
    ethyl lactate 6.28
    propylene carbonate 14.47
    n-methylformamide 15.78
    2-pentanol 1.4
    n-pentane 0.03
    1-propoxy-2-propanol 11.43
    1-methoxy-2-propyl acetate 11.61
    2-(2-methoxypropoxy) propanol 12.27
    mesitylene 0.2
    ε-caprolactone 16.48
    p-cymene 0.42
    epichlorohydrin 49.71
    1,1,1-trichloroethane 3.02
    2-aminoethanol 5.01
    morpholine-4-carbaldehyde 60.79
    sulfolane 103.94
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 10.44
    n-hexyl acetate 3.03
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 12.3
    sec-butyl acetate 2.49
    tert-butyl acetate 3.76
    decalin 0.04
    glycerin 16.82
    diglyme 25.25
    acrylic acid 14.32
    isopropyl myristate 1.11
    n-butyric acid 8.76
    acetyl acetate 3.32
    di(2-ethylhexyl) phthalate 2.7
    ethyl propionate 3.81
    nitromethane 35.83
    1,2-diethoxyethane 4.33
    benzonitrile 2.68
    trioctyl phosphate 1.67
    1-bromopropane 1.45
    gamma-valerolactone 65.71
    n-decanol 0.58
    triethyl phosphate 3.03
    4-methyl-2-pentanol 0.84
    propionitrile 2.96
    vinylene carbonate 12.06
    1,1,2-trichlorotrifluoroethane 60.34
    DMS 8.25
    cumene 0.31
    2-octanol 0.68
    2-hexanone 4.17
    octyl acetate 1.7
    limonene 0.51
    1,2-dimethoxyethane 15.93
    ethyl orthosilicate 2.54
    tributyl phosphate 2.08
    diacetone alcohol 11.57
    N,N-dimethylaniline 2.24
    acrylonitrile 6.17
    aniline 2.96
    1,3-propanediol 6.82
    bromobenzene 1.14
    dibromomethane 3.34
    1,1,2,2-tetrachloroethane 17.31
    2-methyl-cyclohexyl acetate 3.7
    tetrabutyl urea 3.52
    diisobutyl methanol 0.65
    2-phenylethanol 3.6
    styrene 0.46
    dioctyl adipate 3.04
    dimethyl sulfate 28.47
    ethyl butyrate 3.23
    methyl lactate 15.48
    butyl lactate 6.72
    diethyl carbonate 2.46
    propanediol butyl ether 9.0
    triethyl orthoformate 3.62
    p-tert-butyltoluene 0.41
    methyl 4-tert-butylbenzoate 8.0
    morpholine 17.71
    tert-butylamine 0.71
    n-dodecanol 0.39
    dimethoxymethane 19.16
    ethylene carbonate 7.77
    cyrene 20.51
    2-ethoxyethyl acetate 8.06
    2-ethylhexyl acetate 2.81
    1,2,4-trichlorobenzene 4.11
    4-methylpyridine 7.19
    dibutyl ether 0.82
    2,6-dimethyl-4-heptanol 0.65
    DEF 11.07
    dimethyl isosorbide 26.1
    tetrachloroethylene 6.72
    eugenol 8.84
    triacetin 8.95
    span 80 9.12
    1,4-butanediol 2.41
    1,1-dichloroethane 3.0
    2-methyl-1-pentanol 2.19
    methyl formate 10.85
    2-methyl-1-butanol 2.6
    n-decane 0.03
    butyronitrile 1.96
    3,7-dimethyl-1-octanol 0.95
    1-chlorooctane 0.25
    1-chlorotetradecane 0.1
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.04
    cyclooctane 0.01
    cyclopentanol 5.47
    tetrahydropyran 4.27
    tert-amyl methyl ether 1.95
    2,5,8-trioxanonane 16.46
    1-hexene 0.24
    2-isopropoxyethanol 7.71
    2,2,2-trifluoroethanol 6.59
    methyl butyrate 5.64

    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