Hericenone B

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  • Identifiers

    CAS number
    126654-53-3

    Molecular formula
    C27H31NO4

    SMILES
    CC(=CC(=O)C/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 55.36%
    Fruity 46.12%
    Sweet 41.67%
    Fresh 36.3%
    Spicy 33.73%
    Woody 32.96%
    Rose 32.15%
    Citrus 30.88%
    Dry 27.76%
    Grape 27.08%

     

    Flavor
    Bitter 65.58%
    Odorless 20.46%
    Herbal 19.86%
    Cedarleaf 19.61%
    Heather 19.56%
    Lovage 19.52%
    Broom 19.11%
    Genet 19.11%
    Parsley 19.07%
    Basil 18.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    7.21 (neutral)

    Molecular weight
    433.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    812°C

    Flash point

    • 208.7 ˚C est.

  • Synonyms

    • Hericenone B
    • 6-[(2E)-3,7-Dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
    • 6-((2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl)-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
    • RefChem:922864
    • 126654-53-3
    • 6-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadienyl]-2,3-dihydro-7-hydroxy-5-methoxy-2-(2-phenylethyl)-1H-isoindole-1-one
    • SCHEMBL29543475
    • CHEBI:218068
    • 126654-53-3

  • Applications

    Hericenone B, CAS 126654-53-3, is a natural product isolated from Hericium erinaceus. In practical terms, it is considered a fragrance/odorant component for perfumery and cosmetics, may serve as a precursor or intermediate for organic synthesis, and is studied as a scaffold for derivatives in specialty chemicals and pharmaceutical research, subject to local regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.79
    methanol 35.64
    isopropanol 10.18
    water 0.02
    ethyl acetate 17.37
    n-propanol 19.59
    acetone 45.73
    n-butanol 15.42
    acetonitrile 13.19
    DMF 71.19
    toluene 10.85
    isobutanol 13.02
    1,4-dioxane 43.74
    methyl acetate 21.38
    THF 115.02
    2-butanone 44.2
    n-pentanol 16.91
    sec-butanol 10.91
    n-hexane 0.22
    ethylene glycol 2.78
    NMP 68.03
    cyclohexane 0.38
    DMSO 61.42
    n-butyl acetate 13.31
    n-octanol 7.22
    chloroform 155.26
    n-propyl acetate 16.24
    acetic acid 53.7
    dichloromethane 99.7
    cyclohexanone 67.57
    propylene glycol 7.69
    isopropyl acetate 11.52
    DMAc 130.01
    2-ethoxyethanol 40.62
    isopentanol 13.08
    n-heptane 0.22
    ethyl formate 14.99
    1,2-dichloroethane 43.29
    n-hexanol 9.41
    2-methoxyethanol 52.12
    isobutyl acetate 13.31
    tetrachloromethane 5.96
    n-pentyl acetate 15.99
    transcutol 91.08
    n-heptanol 9.12
    ethylbenzene 4.31
    MIBK 16.66
    2-propoxyethanol 48.89
    tert-butanol 9.46
    MTBE 5.47
    2-butoxyethanol 32.34
    propionic acid 21.04
    o-xylene 3.87
    formic acid 18.3
    diethyl ether 7.2
    m-xylene 4.59
    p-xylene 6.41
    chlorobenzene 19.97
    dimethyl carbonate 18.33
    n-octane 0.17
    formamide 23.21
    cyclopentanone 83.84
    2-pentanone 27.54
    anisole 14.26
    cyclopentyl methyl ether 17.98
    gamma-butyrolactone 68.55
    1-methoxy-2-propanol 42.47
    pyridine 54.12
    3-pentanone 22.82
    furfural 56.16
    n-dodecane 0.25
    diethylene glycol 30.89
    diisopropyl ether 1.38
    tert-amyl alcohol 8.96
    acetylacetone 36.49
    n-hexadecane 0.29
    acetophenone 22.0
    methyl propionate 23.13
    isopentyl acetate 15.06
    trichloroethylene 129.18
    n-nonanol 8.17
    cyclohexanol 11.57
    benzyl alcohol 23.74
    2-ethylhexanol 5.93
    isooctanol 8.14
    dipropyl ether 5.5
    1,2-dichlorobenzene 18.52
    ethyl lactate 15.41
    propylene carbonate 31.13
    n-methylformamide 29.3
    2-pentanol 6.41
    n-pentane 0.17
    1-propoxy-2-propanol 28.84
    1-methoxy-2-propyl acetate 24.32
    2-(2-methoxypropoxy) propanol 28.37
    mesitylene 2.01
    ε-caprolactone 47.64
    p-cymene 2.92
    epichlorohydrin 101.35
    1,1,1-trichloroethane 29.12
    2-aminoethanol 10.6
    morpholine-4-carbaldehyde 68.69
    sulfolane 84.06
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 32.04
    n-hexyl acetate 17.76
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 36.79
    sec-butyl acetate 10.11
    tert-butyl acetate 12.02
    decalin 0.35
    glycerin 15.19
    diglyme 63.64
    acrylic acid 22.26
    isopropyl myristate 6.94
    n-butyric acid 31.98
    acetyl acetate 15.78
    di(2-ethylhexyl) phthalate 13.43
    ethyl propionate 13.07
    nitromethane 68.63
    1,2-diethoxyethane 20.8
    benzonitrile 20.51
    trioctyl phosphate 8.1
    1-bromopropane 13.97
    gamma-valerolactone 119.59
    n-decanol 5.42
    triethyl phosphate 8.71
    4-methyl-2-pentanol 5.04
    propionitrile 15.91
    vinylene carbonate 34.12
    1,1,2-trichlorotrifluoroethane 80.96
    DMS 17.9
    cumene 2.9
    2-octanol 5.22
    2-hexanone 24.45
    octyl acetate 9.78
    limonene 3.29
    1,2-dimethoxyethane 47.28
    ethyl orthosilicate 8.15
    tributyl phosphate 9.41
    diacetone alcohol 24.98
    N,N-dimethylaniline 9.89
    acrylonitrile 23.37
    aniline 18.12
    1,3-propanediol 18.65
    bromobenzene 19.22
    dibromomethane 46.69
    1,1,2,2-tetrachloroethane 96.74
    2-methyl-cyclohexyl acetate 15.62
    tetrabutyl urea 14.61
    diisobutyl methanol 3.15
    2-phenylethanol 21.72
    styrene 5.62
    dioctyl adipate 14.9
    dimethyl sulfate 32.05
    ethyl butyrate 10.99
    methyl lactate 21.6
    butyl lactate 20.62
    diethyl carbonate 8.47
    propanediol butyl ether 26.46
    triethyl orthoformate 11.2
    p-tert-butyltoluene 2.36
    methyl 4-tert-butylbenzoate 22.85
    morpholine 56.48
    tert-butylamine 3.06
    n-dodecanol 3.62
    dimethoxymethane 49.39
    ethylene carbonate 25.99
    cyrene 40.77
    2-ethoxyethyl acetate 27.64
    2-ethylhexyl acetate 11.63
    1,2,4-trichlorobenzene 28.36
    4-methylpyridine 36.67
    dibutyl ether 6.14
    2,6-dimethyl-4-heptanol 3.15
    DEF 29.49
    dimethyl isosorbide 50.66
    tetrachloroethylene 48.81
    eugenol 28.69
    triacetin 26.27
    span 80 23.85
    1,4-butanediol 11.08
    1,1-dichloroethane 36.76
    2-methyl-1-pentanol 14.66
    methyl formate 24.0
    2-methyl-1-butanol 13.79
    n-decane 0.45
    butyronitrile 14.94
    3,7-dimethyl-1-octanol 7.13
    1-chlorooctane 3.38
    1-chlorotetradecane 1.25
    n-nonane 0.33
    undecane 0.33
    tert-butylcyclohexane 0.31
    cyclooctane 0.12
    cyclopentanol 15.84
    tetrahydropyran 29.83
    tert-amyl methyl ether 5.4
    2,5,8-trioxanonane 46.08
    1-hexene 1.94
    2-isopropoxyethanol 28.5
    2,2,2-trifluoroethanol 15.29
    methyl butyrate 18.46

    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