(2E)-1-[3-[(1S,5S,6R)-6-[2,4-Dihydroxy-3-[(1E)-3-methyl-1-buten-1-yl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one

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  • Identifiers

    CAS number
    128553-97-9

    Molecular formula
    C40H38O10

    SMILES
    CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)/C=C/C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.94%
    Phenolic 38.47%
    Spicy 36.79%
    Balsamic 25.56%
    Bitter 22.33%
    Sweet 22.06%
    Burnt 21.75%
    Smoky 21.27%
    Medicinal 20.84%
    Savory 19.82%

     

    Flavor
    Bitter 96.31%
    Odorless 28.97%
    Bland 22.35%
    Cedarleaf 19.91%
    Nitrile 19.42%
    Sweet-like 19.27%
    Lovage 19.15%
    Parsley 18.26%
    Very strong 18.03%
    Broom 17.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    11.31 (strong base)

    Molecular weight
    678.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3872°C

    Flash point

    • 307.72 ˚C est.

  • Synonyms

    • Artonin C
    • 128553-97-9
    • (2E)-1-[3-[(1S,5S,6R)-6-[2,4-Dihydroxy-3-[(1E)-3-methyl-1-buten-1-yl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one
    • (+)-Artonin C
    • RV3SX6X6BY
    • DTXSID901098590
    • 2-Propen-1-one, 1-[3-[(1S,5S,6R)-6-[2,4-dihydroxy-3-[(1E)-3-methyl-1-buten-1-yl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-, (2E)-
    • 2-Propen-1-one, 1-[3-[6-[2,4-dihydroxy-3-(3-methyl-1-butenyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-, [1S-[1alpha(E),5beta,6alpha(E)]]-
    • 128553-97-9

  • Applications

    Applications for the chemical (2E)-1-[3-[(1S,5S,6R)-6-[2,4-Dihydroxy-3-[(1E)-3-methyl-1-buten-1-yl]benzoyl]-5-(2,4-Dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-Dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one (CAS 128553-97-9) may include use as an organic-synthesis intermediate for derivatization toward polyphenolic and fragrance-related scaffolds; may act as an antioxidant and stabilizer additive in polymers and coatings; may serve as a building block in cosmetic formulations as a polyphenol-derived ingredient; may be considered in perfumery as an odorant or fixative; and may serve as a starting material for pharmaceutical or agrochemical research, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.73
    methanol 6.0
    isopropanol 0.51
    water 0.01
    ethyl acetate 0.76
    n-propanol 1.51
    acetone 2.43
    n-butanol 0.65
    acetonitrile 0.48
    DMF 25.98
    toluene 0.25
    isobutanol 0.5
    1,4-dioxane 5.5
    methyl acetate 1.42
    THF 16.51
    2-butanone 2.62
    n-pentanol 0.65
    sec-butanol 0.56
    n-hexane 0.02
    ethylene glycol 2.02
    NMP 27.28
    cyclohexane 0.01
    DMSO 21.3
    n-butyl acetate 0.44
    n-octanol 0.32
    chloroform 0.7
    n-propyl acetate 0.64
    acetic acid 6.79
    dichloromethane 0.69
    cyclohexanone 2.64
    propylene glycol 5.38
    isopropyl acetate 0.44
    DMAc 25.33
    2-ethoxyethanol 7.59
    isopentanol 0.3
    n-heptane 0.02
    ethyl formate 1.16
    1,2-dichloroethane 0.55
    n-hexanol 0.29
    2-methoxyethanol 20.03
    isobutyl acetate 0.27
    tetrachloromethane 0.06
    n-pentyl acetate 0.65
    transcutol 12.96
    n-heptanol 0.37
    ethylbenzene 0.11
    MIBK 0.5
    2-propoxyethanol 7.56
    tert-butanol 0.37
    MTBE 0.33
    2-butoxyethanol 3.7
    propionic acid 2.27
    o-xylene 0.12
    formic acid 7.21
    diethyl ether 0.55
    m-xylene 0.12
    p-xylene 0.11
    chlorobenzene 0.18
    dimethyl carbonate 2.09
    n-octane 0.01
    formamide 6.88
    cyclopentanone 8.14
    2-pentanone 1.22
    anisole 0.72
    cyclopentyl methyl ether 1.28
    gamma-butyrolactone 10.35
    1-methoxy-2-propanol 12.43
    pyridine 3.31
    3-pentanone 1.05
    furfural 8.31
    n-dodecane 0.01
    diethylene glycol 7.2
    diisopropyl ether 0.06
    tert-amyl alcohol 0.47
    acetylacetone 2.54
    n-hexadecane 0.01
    acetophenone 0.95
    methyl propionate 1.99
    isopentyl acetate 0.32
    trichloroethylene 1.66
    n-nonanol 0.35
    cyclohexanol 0.35
    benzyl alcohol 1.1
    2-ethylhexanol 0.14
    isooctanol 0.23
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.16
    ethyl lactate 1.39
    propylene carbonate 1.88
    n-methylformamide 10.4
    2-pentanol 0.26
    n-pentane 0.01
    1-propoxy-2-propanol 4.15
    1-methoxy-2-propyl acetate 1.91
    2-(2-methoxypropoxy) propanol 3.78
    mesitylene 0.05
    ε-caprolactone 2.75
    p-cymene 0.06
    epichlorohydrin 8.43
    1,1,1-trichloroethane 0.17
    2-aminoethanol 3.89
    morpholine-4-carbaldehyde 24.39
    sulfolane 21.66
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.15
    n-hexyl acetate 0.75
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.14
    sec-butyl acetate 0.31
    tert-butyl acetate 0.6
    decalin 0.01
    glycerin 14.9
    diglyme 9.2
    acrylic acid 3.87
    isopropyl myristate 0.23
    n-butyric acid 1.54
    acetyl acetate 0.53
    di(2-ethylhexyl) phthalate 0.44
    ethyl propionate 0.68
    nitromethane 11.93
    1,2-diethoxyethane 1.68
    benzonitrile 0.41
    trioctyl phosphate 0.29
    1-bromopropane 0.2
    gamma-valerolactone 26.36
    n-decanol 0.21
    triethyl phosphate 0.29
    4-methyl-2-pentanol 0.12
    propionitrile 0.56
    vinylene carbonate 2.04
    1,1,2-trichlorotrifluoroethane 14.6
    DMS 0.94
    cumene 0.06
    2-octanol 0.19
    2-hexanone 0.91
    octyl acetate 0.42
    limonene 0.08
    1,2-dimethoxyethane 8.42
    ethyl orthosilicate 0.28
    tributyl phosphate 0.29
    diacetone alcohol 2.42
    N,N-dimethylaniline 0.53
    acrylonitrile 1.47
    aniline 0.61
    1,3-propanediol 3.62
    bromobenzene 0.13
    dibromomethane 0.3
    1,1,2,2-tetrachloroethane 1.35
    2-methyl-cyclohexyl acetate 0.37
    tetrabutyl urea 0.69
    diisobutyl methanol 0.09
    2-phenylethanol 0.61
    styrene 0.13
    dioctyl adipate 0.59
    dimethyl sulfate 4.86
    ethyl butyrate 0.47
    methyl lactate 5.08
    butyl lactate 1.45
    diethyl carbonate 0.25
    propanediol butyl ether 5.36
    triethyl orthoformate 0.58
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.41
    morpholine 8.91
    tert-butylamine 0.09
    n-dodecanol 0.13
    dimethoxymethane 12.5
    ethylene carbonate 1.19
    cyrene 7.06
    2-ethoxyethyl acetate 1.96
    2-ethylhexyl acetate 0.24
    1,2,4-trichlorobenzene 0.32
    4-methylpyridine 1.37
    dibutyl ether 0.32
    2,6-dimethyl-4-heptanol 0.09
    DEF 2.6
    dimethyl isosorbide 6.38
    tetrachloroethylene 0.77
    eugenol 1.81
    triacetin 1.68
    span 80 3.2
    1,4-butanediol 1.27
    1,1-dichloroethane 0.23
    2-methyl-1-pentanol 0.35
    methyl formate 7.29
    2-methyl-1-butanol 0.43
    n-decane 0.02
    butyronitrile 0.36
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.07
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.9
    tetrahydropyran 1.55
    tert-amyl methyl ether 0.39
    2,5,8-trioxanonane 5.93
    1-hexene 0.08
    2-isopropoxyethanol 2.62
    2,2,2-trifluoroethanol 1.62
    methyl butyrate 1.0

    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