Kadsurenone

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  • Identifiers

    CAS number
    95851-37-9

    Molecular formula
    C21H24O5

    SMILES
    C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 40.56%
    Sweet 36.36%
    Fruity 28.69%
    Caramellic 28.38%
    Woody 27.06%
    Floral 26.9%
    Vanilla 24.97%
    Mint 24.58%
    Herbal 23.74%
    Warm 22.13%

     

    Flavor
    Bitter 71.65%
    Parsley 20.36%
    Lovage 19.96%
    Cedarleaf 19.47%
    Leaves 19.1%
    Ripe apricot 18.84%
    Heather 18.75%
    Broom 18.57%
    Seedy 18.48%
    Basil 18.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.99 (weak acid)

    Molecular weight
    356.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    574°C

    Flash point

    • 166.11 ˚C est.

  • Synonyms

    • kadsurenone
    • 95851-37-9
    • DZY9CV5VH7
    • Kadsurenone, (+)-
    • (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
    • (2S,3R,3aS)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
    • RefChem:150772
    • (+)-Kadsurenone
    • 6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aS)-
    • CHEMBL296958
    • AC1L3U3M
    • Kadsurenone A
    • UNII-DZY9CV5VH7
    • SureCN1110789
    • CHEBI:6097
    • orb1741248
    • SCHEMBL1110789
    • DTXSID90914788
    • BDBM50001747
    • HY-N10663
    • PDSP1_000731
    • PDSP2_000721
    • CS-0633861
    • G89025
    • Q27107065
    • 5-Allyl-2-(3,4-dimethoxy-phenyl)-3a-methoxy-3-methyl-3,3a-dihydro-2H-benzofuran-6-one
    • (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone
    • (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-6(2H)benzofuranone;[2S-(2a,3ss,3aa)]-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-6(2H)benzofuranone;
    • (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one
    • (2S,3R,3aS)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-3,3a-dihydrobenzofuran-6(2H)-one
    • (Kadsurenone)5-Allyl-2-(3,4-dimethoxy-phenyl)-3a-methoxy-3-methyl-3,3a-dihydro-2H-benzofuran-6-one
    • 2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one
    • 6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-, (2S-(2alpha,3beta,3aalpha))-
    • 95851-37-9

  • Applications

    Kadsurenone (CAS 95851-37-9) is a plant-derived lignan-type natural product primarily used as an intermediate in the synthesis of lignan scaffolds. In industry and research, it is commonly evaluated as a building block for pharmaceutical research and development. It also functions as a specialty intermediate for organic synthesis in fine chemicals and industrial manufacturing. Given its plant origin and structural features, it may be explored for fragrance and cosmetics applications as an aroma component or cosmetic ingredient, within formulation constraints and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.36
    methanol 13.23
    isopropanol 13.65
    water 0.14
    ethyl acetate 89.66
    n-propanol 15.42
    acetone 70.16
    n-butanol 18.84
    acetonitrile 60.45
    DMF 64.57
    toluene 45.28
    isobutanol 15.52
    1,4-dioxane 94.9
    methyl acetate 69.04
    THF 131.05
    2-butanone 59.53
    n-pentanol 17.44
    sec-butanol 15.35
    n-hexane 1.96
    ethylene glycol 7.32
    NMP 85.01
    cyclohexane 6.75
    DMSO 74.89
    n-butyl acetate 43.08
    n-octanol 11.26
    chloroform 314.41
    n-propyl acetate 48.35
    acetic acid 87.33
    dichloromethane 287.05
    cyclohexanone 109.04
    propylene glycol 5.18
    isopropyl acetate 68.18
    DMAc 119.35
    2-ethoxyethanol 50.71
    isopentanol 24.82
    n-heptane 2.14
    ethyl formate 35.86
    1,2-dichloroethane 146.57
    n-hexanol 20.8
    2-methoxyethanol 53.11
    isobutyl acetate 40.91
    tetrachloromethane 38.67
    n-pentyl acetate 38.03
    transcutol 113.66
    n-heptanol 15.98
    ethylbenzene 22.21
    MIBK 49.11
    2-propoxyethanol 61.3
    tert-butanol 24.12
    MTBE 28.75
    2-butoxyethanol 42.59
    propionic acid 36.83
    o-xylene 30.12
    formic acid 31.54
    diethyl ether 43.72
    m-xylene 29.45
    p-xylene 29.94
    chlorobenzene 75.14
    dimethyl carbonate 69.57
    n-octane 1.48
    formamide 46.4
    cyclopentanone 113.0
    2-pentanone 59.49
    anisole 50.95
    cyclopentyl methyl ether 55.48
    gamma-butyrolactone 131.03
    1-methoxy-2-propanol 44.39
    pyridine 97.52
    3-pentanone 63.32
    furfural 118.62
    n-dodecane 1.54
    diethylene glycol 51.43
    diisopropyl ether 17.69
    tert-amyl alcohol 21.64
    acetylacetone 113.49
    n-hexadecane 1.83
    acetophenone 66.0
    methyl propionate 70.07
    isopentyl acetate 49.37
    trichloroethylene 324.92
    n-nonanol 14.15
    cyclohexanol 33.58
    benzyl alcohol 42.63
    2-ethylhexanol 18.8
    isooctanol 16.59
    dipropyl ether 23.17
    1,2-dichlorobenzene 81.68
    ethyl lactate 31.89
    propylene carbonate 75.69
    n-methylformamide 32.67
    2-pentanol 16.02
    n-pentane 2.28
    1-propoxy-2-propanol 38.91
    1-methoxy-2-propyl acetate 70.91
    2-(2-methoxypropoxy) propanol 51.41
    mesitylene 18.3
    ε-caprolactone 92.16
    p-cymene 17.41
    epichlorohydrin 182.7
    1,1,1-trichloroethane 130.84
    2-aminoethanol 10.68
    morpholine-4-carbaldehyde 115.96
    sulfolane 122.45
    2,2,4-trimethylpentane 2.28
    2-methyltetrahydrofuran 63.03
    n-hexyl acetate 39.71
    isooctane 1.54
    2-(2-butoxyethoxy)ethanol 52.77
    sec-butyl acetate 44.64
    tert-butyl acetate 64.41
    decalin 4.23
    glycerin 17.84
    diglyme 119.21
    acrylic acid 43.68
    isopropyl myristate 21.27
    n-butyric acid 57.39
    acetyl acetate 112.18
    di(2-ethylhexyl) phthalate 28.37
    ethyl propionate 54.69
    nitromethane 150.55
    1,2-diethoxyethane 49.72
    benzonitrile 62.87
    trioctyl phosphate 18.74
    1-bromopropane 51.21
    gamma-valerolactone 137.63
    n-decanol 10.96
    triethyl phosphate 35.97
    4-methyl-2-pentanol 15.87
    propionitrile 51.66
    vinylene carbonate 84.12
    1,1,2-trichlorotrifluoroethane 120.24
    DMS 62.39
    cumene 16.38
    2-octanol 10.36
    2-hexanone 42.44
    octyl acetate 25.12
    limonene 19.62
    1,2-dimethoxyethane 84.79
    ethyl orthosilicate 33.19
    tributyl phosphate 23.17
    diacetone alcohol 54.67
    N,N-dimethylaniline 34.35
    acrylonitrile 71.05
    aniline 48.36
    1,3-propanediol 22.61
    bromobenzene 82.66
    dibromomethane 155.78
    1,1,2,2-tetrachloroethane 197.24
    2-methyl-cyclohexyl acetate 47.14
    tetrabutyl urea 31.61
    diisobutyl methanol 13.86
    2-phenylethanol 47.34
    styrene 27.51
    dioctyl adipate 37.05
    dimethyl sulfate 92.3
    ethyl butyrate 44.05
    methyl lactate 36.34
    butyl lactate 29.1
    diethyl carbonate 40.19
    propanediol butyl ether 23.45
    triethyl orthoformate 38.64
    p-tert-butyltoluene 15.06
    methyl 4-tert-butylbenzoate 58.81
    morpholine 80.98
    tert-butylamine 13.37
    n-dodecanol 8.83
    dimethoxymethane 90.68
    ethylene carbonate 75.38
    cyrene 66.51
    2-ethoxyethyl acetate 62.09
    2-ethylhexyl acetate 40.54
    1,2,4-trichlorobenzene 90.73
    4-methylpyridine 81.4
    dibutyl ether 18.33
    2,6-dimethyl-4-heptanol 13.86
    DEF 71.77
    dimethyl isosorbide 101.94
    tetrachloroethylene 148.27
    eugenol 55.15
    triacetin 64.59
    span 80 33.73
    1,4-butanediol 12.89
    1,1-dichloroethane 112.29
    2-methyl-1-pentanol 23.54
    methyl formate 35.66
    2-methyl-1-butanol 21.63
    n-decane 2.62
    butyronitrile 41.78
    3,7-dimethyl-1-octanol 15.82
    1-chlorooctane 11.45
    1-chlorotetradecane 5.48
    n-nonane 2.03
    undecane 1.9
    tert-butylcyclohexane 2.97
    cyclooctane 2.65
    cyclopentanol 26.88
    tetrahydropyran 65.86
    tert-amyl methyl ether 28.05
    2,5,8-trioxanonane 87.03
    1-hexene 7.88
    2-isopropoxyethanol 43.03
    2,2,2-trifluoroethanol 53.73
    methyl butyrate 55.41

    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