Hericenone D

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  • Identifiers

    CAS number
    137592-04-2

    Molecular formula
    C37H58O6

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 59.01%
    Waxy 39.12%
    Sweet 36.05%
    Woody 35.2%
    Fresh 33.1%
    Rose 31.24%
    Fruity 31.04%
    Balsamic 30.85%
    Odorless 28.05%
    Dry 27.01%

     

    Flavor
    Herbal 40.09%
    Woody 26.6%
    Bland 26.26%
    Bitter 24.94%
    Warm 23.1%
    Mild 22.97%
    Odorless 21.36%
    Outdoor 20.35%
    Parsley 20.33%
    Lovage 20.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    12.3

    pKa est.
    4.1 (weak acid)

    Molecular weight
    598.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    809°C

    Melting point expt.

    • 41 - 43 °C

    Flash point

    • 204.58 ˚C est.

  • Synonyms

    • Hericenone D
    • [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
    • (4-((2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl octadecanoate
    • RefChem:922866
    • 137592-04-2
    • orb2893479
    • SCHEMBL29350966
    • SCHEMBL29861965
    • CHEBI:172768
    • DTXSID301112740
    • {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
    • (E)-4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxybenzyl stearate
    • [4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
    • [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
    • 137592-04-2

  • Applications

    Hericenone D (CAS 137592-04-2) is a natural product derived from Hericium erinaceus that is primarily evaluated for fragrance and flavor applications in the perfumery and flavor industries; it may also function as an aroma ingredient in cosmetics and personal care; owing to its organic structure and potential biological activity, it is often considered as a chemical synthesis intermediate or a research material for industrial chemical routes; in addition, it is being explored for pharmaceutical/nutraceutical applications and for household products formulations containing fragrance, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.45
    methanol 31.05
    isopropanol 26.12
    water 0.11
    ethyl acetate 94.37
    n-propanol 41.2
    acetone 159.55
    n-butanol 30.64
    acetonitrile 42.62
    DMF 169.53
    toluene 42.46
    isobutanol 29.01
    1,4-dioxane 97.74
    methyl acetate 100.58
    THF 297.95
    2-butanone 148.53
    n-pentanol 32.16
    sec-butanol 37.61
    n-hexane 3.72
    ethylene glycol 3.12
    NMP 383.53
    cyclohexane 6.65
    DMSO 223.14
    n-butyl acetate 45.24
    n-octanol 13.1
    chloroform 344.68
    n-propyl acetate 69.47
    acetic acid 147.48
    dichloromethane 330.05
    cyclohexanone 242.33
    propylene glycol 9.18
    isopropyl acetate 57.48
    DMAc 394.53
    2-ethoxyethanol 60.58
    isopentanol 25.46
    n-heptane 1.79
    ethyl formate 57.66
    1,2-dichloroethane 194.41
    n-hexanol 16.75
    2-methoxyethanol 58.16
    isobutyl acetate 37.83
    tetrachloromethane 58.89
    n-pentyl acetate 64.05
    transcutol 116.03
    n-heptanol 16.1
    ethylbenzene 22.89
    MIBK 49.63
    2-propoxyethanol 50.39
    tert-butanol 30.62
    MTBE 39.43
    2-butoxyethanol 49.58
    propionic acid 79.78
    o-xylene 28.72
    formic acid 27.72
    diethyl ether 38.18
    m-xylene 21.04
    p-xylene 32.66
    chlorobenzene 81.15
    dimethyl carbonate 62.75
    n-octane 1.23
    formamide 49.67
    cyclopentanone 315.01
    2-pentanone 102.29
    anisole 45.28
    cyclopentyl methyl ether 90.15
    gamma-butyrolactone 340.93
    1-methoxy-2-propanol 58.08
    pyridine 144.38
    3-pentanone 102.08
    furfural 179.17
    n-dodecane 0.79
    diethylene glycol 20.55
    diisopropyl ether 10.15
    tert-amyl alcohol 39.46
    acetylacetone 145.08
    n-hexadecane 0.91
    acetophenone 74.04
    methyl propionate 104.0
    isopentyl acetate 41.27
    trichloroethylene 408.57
    n-nonanol 14.29
    cyclohexanol 46.77
    benzyl alcohol 44.32
    2-ethylhexanol 12.41
    isooctanol 14.8
    dipropyl ether 22.01
    1,2-dichlorobenzene 82.8
    ethyl lactate 34.6
    propylene carbonate 147.81
    n-methylformamide 75.83
    2-pentanol 21.47
    n-pentane 2.85
    1-propoxy-2-propanol 39.86
    1-methoxy-2-propyl acetate 57.35
    2-(2-methoxypropoxy) propanol 42.65
    mesitylene 11.21
    ε-caprolactone 200.39
    p-cymene 9.61
    epichlorohydrin 302.78
    1,1,1-trichloroethane 211.55
    2-aminoethanol 13.24
    morpholine-4-carbaldehyde 175.2
    sulfolane 443.21
    2,2,4-trimethylpentane 2.37
    2-methyltetrahydrofuran 154.72
    n-hexyl acetate 55.2
    isooctane 0.92
    2-(2-butoxyethoxy)ethanol 49.78
    sec-butyl acetate 44.73
    tert-butyl acetate 59.23
    decalin 3.95
    glycerin 13.83
    diglyme 108.84
    acrylic acid 74.09
    isopropyl myristate 15.51
    n-butyric acid 98.55
    acetyl acetate 81.58
    di(2-ethylhexyl) phthalate 24.03
    ethyl propionate 63.69
    nitromethane 240.58
    1,2-diethoxyethane 46.04
    benzonitrile 46.88
    trioctyl phosphate 15.42
    1-bromopropane 82.99
    gamma-valerolactone 334.54
    n-decanol 8.74
    triethyl phosphate 27.88
    4-methyl-2-pentanol 11.85
    propionitrile 45.43
    vinylene carbonate 134.71
    1,1,2-trichlorotrifluoroethane 204.15
    DMS 57.45
    cumene 13.53
    2-octanol 11.82
    2-hexanone 74.36
    octyl acetate 23.41
    limonene 14.8
    1,2-dimethoxyethane 99.08
    ethyl orthosilicate 25.4
    tributyl phosphate 20.7
    diacetone alcohol 65.33
    N,N-dimethylaniline 33.18
    acrylonitrile 59.55
    aniline 53.55
    1,3-propanediol 21.93
    bromobenzene 84.79
    dibromomethane 185.23
    1,1,2,2-tetrachloroethane 343.28
    2-methyl-cyclohexyl acetate 40.13
    tetrabutyl urea 30.28
    diisobutyl methanol 7.24
    2-phenylethanol 29.35
    styrene 28.28
    dioctyl adipate 33.04
    dimethyl sulfate 125.95
    ethyl butyrate 42.02
    methyl lactate 47.85
    butyl lactate 49.35
    diethyl carbonate 30.47
    propanediol butyl ether 32.62
    triethyl orthoformate 33.4
    p-tert-butyltoluene 8.81
    methyl 4-tert-butylbenzoate 60.98
    morpholine 129.33
    tert-butylamine 14.21
    n-dodecanol 5.67
    dimethoxymethane 101.84
    ethylene carbonate 115.53
    cyrene 73.99
    2-ethoxyethyl acetate 90.05
    2-ethylhexyl acetate 33.43
    1,2,4-trichlorobenzene 116.44
    4-methylpyridine 113.16
    dibutyl ether 18.85
    2,6-dimethyl-4-heptanol 7.24
    DEF 115.99
    dimethyl isosorbide 94.17
    tetrachloroethylene 198.51
    eugenol 52.46
    triacetin 80.44
    span 80 39.84
    1,4-butanediol 12.58
    1,1-dichloroethane 175.22
    2-methyl-1-pentanol 30.51
    methyl formate 66.8
    2-methyl-1-butanol 31.83
    n-decane 1.73
    butyronitrile 37.42
    3,7-dimethyl-1-octanol 12.26
    1-chlorooctane 11.51
    1-chlorotetradecane 3.33
    n-nonane 1.49
    undecane 1.09
    tert-butylcyclohexane 2.88
    cyclooctane 1.94
    cyclopentanol 66.04
    tetrahydropyran 117.38
    tert-amyl methyl ether 39.86
    2,5,8-trioxanonane 62.27
    1-hexene 17.23
    2-isopropoxyethanol 45.57
    2,2,2-trifluoroethanol 63.19
    methyl butyrate 86.77

    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