2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-

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  • Identifiers

    CAS number
    81381-68-2

    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)CC=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 47.76%
    Phenolic 39.22%
    Spicy 36.36%
    Balsamic 26.77%
    Sweet 26.66%
    Bitter 23.28%
    Burnt 22.16%
    Smoky 21.13%
    Fruity 21.04%
    Vanilla 20.57%

     

    Flavor
    Bitter 96.51%
    Odorless 28.12%
    Bland 21.86%
    Cedarleaf 19.99%
    Sweet-like 19.49%
    Nitrile 19.28%
    Lovage 19.2%
    Parsley 18.41%
    Very strong 18.26%
    Indole 17.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    11.3 (strong base)

    Molecular weight
    678.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3656°C

    Flash point

    • 307.34 ˚C est.

  • Synonyms

    • Kuwanon I
    • 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
    • 81381-68-2
    • 81381-68-2

  • Applications

    The chemical 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)- (CAS 81381-68-2) may be used as an antioxidant and stabilizer in cosmetics and personal care formulations to help mitigate oxidative degradation; it may serve as an antioxidant/stabilizer additive in polymer formulations and coatings to improve aging resistance; in perfumery it may be evaluated as a fragrance ingredient or fixative owing to its polyphenolic, aromatic structure; it is commonly used as an intermediate in the synthesis of more complex polyphenolic natural product derivatives; and in specialized formulation contexts it may act as a metal chelating agent or reactive component for targeted organic chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.5
    methanol 5.6
    isopropanol 0.47
    water 0.01
    ethyl acetate 0.76
    n-propanol 1.35
    acetone 2.36
    n-butanol 0.59
    acetonitrile 0.48
    DMF 30.65
    toluene 0.23
    isobutanol 0.45
    1,4-dioxane 6.01
    methyl acetate 1.45
    THF 17.02
    2-butanone 2.49
    n-pentanol 0.57
    sec-butanol 0.51
    n-hexane 0.01
    ethylene glycol 1.96
    NMP 26.4
    cyclohexane 0.01
    DMSO 23.47
    n-butyl acetate 0.39
    n-octanol 0.31
    chloroform 0.71
    n-propyl acetate 0.6
    acetic acid 6.56
    dichloromethane 0.67
    cyclohexanone 2.31
    propylene glycol 5.28
    isopropyl acetate 0.42
    DMAc 27.47
    2-ethoxyethanol 7.91
    isopentanol 0.27
    n-heptane 0.01
    ethyl formate 1.14
    1,2-dichloroethane 0.5
    n-hexanol 0.25
    2-methoxyethanol 21.71
    isobutyl acetate 0.26
    tetrachloromethane 0.05
    n-pentyl acetate 0.59
    transcutol 14.21
    n-heptanol 0.33
    ethylbenzene 0.1
    MIBK 0.44
    2-propoxyethanol 7.88
    tert-butanol 0.35
    MTBE 0.32
    2-butoxyethanol 3.77
    propionic acid 2.16
    o-xylene 0.11
    formic acid 7.21
    diethyl ether 0.55
    m-xylene 0.1
    p-xylene 0.1
    chlorobenzene 0.16
    dimethyl carbonate 2.21
    n-octane 0.01
    formamide 7.12
    cyclopentanone 7.74
    2-pentanone 1.12
    anisole 0.7
    cyclopentyl methyl ether 1.24
    gamma-butyrolactone 9.91
    1-methoxy-2-propanol 13.45
    pyridine 3.32
    3-pentanone 0.98
    furfural 8.35
    n-dodecane 0.01
    diethylene glycol 7.54
    diisopropyl ether 0.06
    tert-amyl alcohol 0.42
    acetylacetone 2.61
    n-hexadecane 0.01
    acetophenone 0.91
    methyl propionate 1.91
    isopentyl acetate 0.28
    trichloroethylene 1.58
    n-nonanol 0.33
    cyclohexanol 0.31
    benzyl alcohol 0.99
    2-ethylhexanol 0.12
    isooctanol 0.2
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.13
    ethyl lactate 1.37
    propylene carbonate 1.75
    n-methylformamide 11.26
    2-pentanol 0.24
    n-pentane 0.01
    1-propoxy-2-propanol 4.22
    1-methoxy-2-propyl acetate 1.89
    2-(2-methoxypropoxy) propanol 3.8
    mesitylene 0.05
    ε-caprolactone 2.5
    p-cymene 0.05
    epichlorohydrin 8.31
    1,1,1-trichloroethane 0.15
    2-aminoethanol 3.82
    morpholine-4-carbaldehyde 26.87
    sulfolane 21.23
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.99
    n-hexyl acetate 0.69
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.3
    sec-butyl acetate 0.28
    tert-butyl acetate 0.58
    decalin 0.01
    glycerin 15.41
    diglyme 10.19
    acrylic acid 3.74
    isopropyl myristate 0.22
    n-butyric acid 1.4
    acetyl acetate 0.53
    di(2-ethylhexyl) phthalate 0.39
    ethyl propionate 0.66
    nitromethane 13.45
    1,2-diethoxyethane 1.71
    benzonitrile 0.37
    trioctyl phosphate 0.26
    1-bromopropane 0.18
    gamma-valerolactone 26.99
    n-decanol 0.2
    triethyl phosphate 0.27
    4-methyl-2-pentanol 0.11
    propionitrile 0.54
    vinylene carbonate 1.97
    1,1,2-trichlorotrifluoroethane 15.51
    DMS 0.94
    cumene 0.05
    2-octanol 0.17
    2-hexanone 0.81
    octyl acetate 0.4
    limonene 0.06
    1,2-dimethoxyethane 9.51
    ethyl orthosilicate 0.27
    tributyl phosphate 0.26
    diacetone alcohol 2.31
    N,N-dimethylaniline 0.51
    acrylonitrile 1.43
    aniline 0.55
    1,3-propanediol 3.61
    bromobenzene 0.12
    dibromomethane 0.27
    1,1,2,2-tetrachloroethane 1.31
    2-methyl-cyclohexyl acetate 0.32
    tetrabutyl urea 0.64
    diisobutyl methanol 0.07
    2-phenylethanol 0.53
    styrene 0.12
    dioctyl adipate 0.57
    dimethyl sulfate 5.24
    ethyl butyrate 0.44
    methyl lactate 5.19
    butyl lactate 1.36
    diethyl carbonate 0.24
    propanediol butyl ether 5.45
    triethyl orthoformate 0.57
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.42
    morpholine 9.51
    tert-butylamine 0.08
    n-dodecanol 0.12
    dimethoxymethane 13.94
    ethylene carbonate 1.13
    cyrene 7.05
    2-ethoxyethyl acetate 1.95
    2-ethylhexyl acetate 0.21
    1,2,4-trichlorobenzene 0.27
    4-methylpyridine 1.3
    dibutyl ether 0.32
    2,6-dimethyl-4-heptanol 0.07
    DEF 2.62
    dimethyl isosorbide 6.61
    tetrachloroethylene 0.7
    eugenol 1.74
    triacetin 1.72
    span 80 3.17
    1,4-butanediol 1.22
    1,1-dichloroethane 0.21
    2-methyl-1-pentanol 0.29
    methyl formate 7.98
    2-methyl-1-butanol 0.38
    n-decane 0.01
    butyronitrile 0.33
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.83
    tetrahydropyran 1.56
    tert-amyl methyl ether 0.37
    2,5,8-trioxanonane 6.52
    1-hexene 0.07
    2-isopropoxyethanol 2.65
    2,2,2-trifluoroethanol 1.67
    methyl butyrate 0.97

    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