Armillaritin

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  • Identifiers

    CAS number
    135247-96-0

    Molecular formula
    C23H28O7

    SMILES
    CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.38%
    Woody 31.14%
    Spicy 26.11%
    Sweet 25.65%
    Balsamic 25.11%
    Cooling 23.97%
    Fresh 22.09%
    Mint 21.88%
    Dry 21.68%
    Phenolic 20.39%

     

    Flavor
    Bitter 91.04%
    Odorless 27.42%
    Bland 26.4%
    Sweet-like 21.56%
    Cedarleaf 21.44%
    Parsley 19.88%
    Lovage 19.7%
    Ripe apricot 19.48%
    Red fruit 19.47%
    Heather 19.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.71 (neutral)

    Molecular weight
    416.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1100°C

    Flash point

    • 247.53 ˚C est.

  • Synonyms

    • Armillaritin
    • 135247-96-0
    • [(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
    • SCHEMBL12242926
    • DTXSID40928916
    • CHEBI:175202
    • (2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
    • [(2R,2aS,4aR,7aR,7bR)-3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
    • 3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
    • 135247-96-0

  • Applications

    Armillaritin (CAS 135247-96-0) is a natural product mainly studied as a synthetic intermediate and a structural scaffold for drug development, with potential bioactivity that keeps it under consideration for pharmaceutical research; it is also evaluated as a biologically sourced lead with antifungal activity that could be explored as a precursor for bio-based agricultural products or biopesticides; in the cosmetics and personal-care field, armillaritin may be considered as an antioxidant or protective skin ingredient; at an industrial level, it can serve as a precursor or a research reference compound for polymer and plastic synthesis, with all uses contingent on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.97
    methanol 62.03
    isopropanol 8.99
    water 0.07
    ethyl acetate 10.9
    n-propanol 16.25
    acetone 27.02
    n-butanol 10.17
    acetonitrile 13.12
    DMF 158.87
    toluene 1.67
    isobutanol 7.1
    1,4-dioxane 15.75
    methyl acetate 12.17
    THF 91.86
    2-butanone 19.52
    n-pentanol 6.87
    sec-butanol 6.0
    n-hexane 0.11
    ethylene glycol 14.68
    NMP 100.53
    cyclohexane 0.08
    DMSO 209.84
    n-butyl acetate 6.73
    n-octanol 2.92
    chloroform 26.38
    n-propyl acetate 7.36
    acetic acid 54.16
    dichloromethane 20.37
    cyclohexanone 22.5
    propylene glycol 23.86
    isopropyl acetate 6.25
    DMAc 90.43
    2-ethoxyethanol 33.66
    isopentanol 5.99
    n-heptane 0.11
    ethyl formate 12.5
    1,2-dichloroethane 10.45
    n-hexanol 6.48
    2-methoxyethanol 92.44
    isobutyl acetate 4.1
    tetrachloromethane 1.51
    n-pentyl acetate 6.21
    transcutol 27.51
    n-heptanol 4.44
    ethylbenzene 0.9
    MIBK 8.45
    2-propoxyethanol 47.53
    tert-butanol 6.46
    MTBE 2.34
    2-butoxyethanol 21.15
    propionic acid 18.65
    o-xylene 0.98
    formic acid 53.22
    diethyl ether 4.23
    m-xylene 1.31
    p-xylene 1.07
    chlorobenzene 3.05
    dimethyl carbonate 16.62
    n-octane 0.05
    formamide 63.88
    cyclopentanone 57.63
    2-pentanone 15.14
    anisole 4.76
    cyclopentyl methyl ether 9.94
    gamma-butyrolactone 75.71
    1-methoxy-2-propanol 63.8
    pyridine 16.3
    3-pentanone 8.68
    furfural 46.8
    n-dodecane 0.04
    diethylene glycol 47.2
    diisopropyl ether 0.69
    tert-amyl alcohol 5.01
    acetylacetone 24.14
    n-hexadecane 0.04
    acetophenone 8.74
    methyl propionate 17.33
    isopentyl acetate 5.62
    trichloroethylene 32.25
    n-nonanol 2.92
    cyclohexanol 3.8
    benzyl alcohol 8.16
    2-ethylhexanol 2.61
    isooctanol 3.2
    dipropyl ether 2.7
    1,2-dichlorobenzene 3.55
    ethyl lactate 11.79
    propylene carbonate 23.25
    n-methylformamide 80.31
    2-pentanol 3.93
    n-pentane 0.12
    1-propoxy-2-propanol 23.1
    1-methoxy-2-propyl acetate 17.51
    2-(2-methoxypropoxy) propanol 14.89
    mesitylene 0.65
    ε-caprolactone 22.19
    p-cymene 0.85
    epichlorohydrin 77.77
    1,1,1-trichloroethane 5.68
    2-aminoethanol 29.82
    morpholine-4-carbaldehyde 70.66
    sulfolane 112.47
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 14.76
    n-hexyl acetate 6.99
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 19.23
    sec-butyl acetate 3.73
    tert-butyl acetate 7.19
    decalin 0.08
    glycerin 50.05
    diglyme 31.52
    acrylic acid 26.77
    isopropyl myristate 1.82
    n-butyric acid 20.69
    acetyl acetate 8.29
    di(2-ethylhexyl) phthalate 4.69
    ethyl propionate 7.34
    nitromethane 104.17
    1,2-diethoxyethane 5.26
    benzonitrile 6.34
    trioctyl phosphate 3.4
    1-bromopropane 3.69
    gamma-valerolactone 91.75
    n-decanol 1.74
    triethyl phosphate 3.49
    4-methyl-2-pentanol 2.61
    propionitrile 10.18
    vinylene carbonate 22.41
    1,1,2-trichlorotrifluoroethane 67.68
    DMS 8.33
    cumene 0.66
    2-octanol 2.04
    2-hexanone 8.74
    octyl acetate 3.22
    limonene 1.07
    1,2-dimethoxyethane 34.01
    ethyl orthosilicate 2.83
    tributyl phosphate 3.11
    diacetone alcohol 22.15
    N,N-dimethylaniline 3.48
    acrylonitrile 20.44
    aniline 5.23
    1,3-propanediol 31.41
    bromobenzene 2.39
    dibromomethane 8.97
    1,1,2,2-tetrachloroethane 21.51
    2-methyl-cyclohexyl acetate 5.27
    tetrabutyl urea 4.95
    diisobutyl methanol 1.38
    2-phenylethanol 9.61
    styrene 1.02
    dioctyl adipate 4.4
    dimethyl sulfate 39.19
    ethyl butyrate 5.13
    methyl lactate 31.58
    butyl lactate 10.85
    diethyl carbonate 3.49
    propanediol butyl ether 19.12
    triethyl orthoformate 3.88
    p-tert-butyltoluene 0.79
    methyl 4-tert-butylbenzoate 11.42
    morpholine 30.35
    tert-butylamine 1.5
    n-dodecanol 0.98
    dimethoxymethane 73.98
    ethylene carbonate 15.46
    cyrene 29.61
    2-ethoxyethyl acetate 11.88
    2-ethylhexyl acetate 3.8
    1,2,4-trichlorobenzene 5.42
    4-methylpyridine 11.51
    dibutyl ether 1.28
    2,6-dimethyl-4-heptanol 1.38
    DEF 19.12
    dimethyl isosorbide 29.92
    tetrachloroethylene 11.71
    eugenol 15.05
    triacetin 11.15
    span 80 13.47
    1,4-butanediol 11.12
    1,1-dichloroethane 6.81
    2-methyl-1-pentanol 4.34
    methyl formate 51.23
    2-methyl-1-butanol 5.76
    n-decane 0.08
    butyronitrile 8.22
    3,7-dimethyl-1-octanol 2.38
    1-chlorooctane 0.74
    1-chlorotetradecane 0.2
    n-nonane 0.07
    undecane 0.05
    tert-butylcyclohexane 0.08
    cyclooctane 0.04
    cyclopentanol 9.33
    tetrahydropyran 7.58
    tert-amyl methyl ether 2.61
    2,5,8-trioxanonane 20.48
    1-hexene 0.67
    2-isopropoxyethanol 15.6
    2,2,2-trifluoroethanol 20.89
    methyl butyrate 10.18

    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