(2R,2aS,4aS,7aS,7bR)-2-((2,4-Dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)indene-3-carboxylic acid

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  • Identifiers

    CAS number
    129251-06-5

    Molecular formula
    C23H28O7

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

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  • Odor profile

    Fragrance
    Odorless 59.08%
    Woody 29.95%
    Balsamic 29.51%
    Spicy 24.63%
    Dry 23.71%
    Cooling 22.07%
    Phenolic 21.42%
    Fresh 21.13%
    Clean 19.67%
    Amber 19.41%

     

    Flavor
    Bitter 86.11%
    Odorless 36.05%
    Bland 29.22%
    Sweet-like 21.92%
    Cedarleaf 21.27%
    Parsley 20.02%
    Ripe apricot 19.94%
    Red fruit 19.9%
    Lovage 19.71%
    Heather 19.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    5.3 (weak acid)

    Molecular weight
    416.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    922°C

    Flash point

    • 242.16 ˚C est.

  • Synonyms

    • Armillaric acid
    • 129251-06-5
    • (2R,2aS,4aS,7aS,7bR)-2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic acid
    • 1H-Cyclobut(e)indene-3-carboxylic acid, 2-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-, (2R-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))-
    • (2R,2aS,4aS,7aS,7bR)-2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta(e)indene-3-carboxylic acid
    • RefChem:905833
    • (2R,2aS,4aS,7aS,7bR)-2-((2,4-Dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)indene-3-carboxylic acid
    • SCHEMBL29375841
    • DTXSID30926360
    • CHEBI:169037
    • (2R-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))-2-((2,4-Dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)indene-3-carboxylic acid
    • (2R,2aS,4aS,7aS,7bR)-2-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene-3-carboxylic acid
    • 2-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene-3-carboxylic acid
    • 129251-06-5

  • Applications

    Primarily used as a chiral synthetic intermediate and building block in pharmaceutical and agrochemical R&D, enabling the construction of more complex bioactive molecules. Its 2,4-dihydroxy-6-methylbenzoyl phenolic moiety and carboxylic acid functionality may impart antioxidant and metal-chelating properties, making it of interest as a stabilizer or antioxidant additive in polymers and coatings. It may be evaluated as a fragrance or cosmetic ingredient, or as a scaffold for fragrance chemistry due to the galloyl-like phenolic character. In materials science, it can serve as a versatile core for synthesis toward advanced polymers or electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.69
    methanol 95.79
    isopropanol 42.22
    water 0.05
    ethyl acetate 23.08
    n-propanol 58.05
    acetone 62.57
    n-butanol 43.54
    acetonitrile 19.25
    DMF 187.45
    toluene 5.1
    isobutanol 27.07
    1,4-dioxane 37.09
    methyl acetate 26.4
    THF 238.43
    2-butanone 56.4
    n-pentanol 23.33
    sec-butanol 30.93
    n-hexane 0.4
    ethylene glycol 20.6
    NMP 115.83
    cyclohexane 0.38
    DMSO 311.9
    n-butyl acetate 14.66
    n-octanol 7.69
    chloroform 57.78
    n-propyl acetate 13.34
    acetic acid 63.92
    dichloromethane 39.94
    cyclohexanone 53.12
    propylene glycol 42.17
    isopropyl acetate 15.3
    DMAc 125.88
    2-ethoxyethanol 57.96
    isopentanol 25.31
    n-heptane 0.32
    ethyl formate 20.91
    1,2-dichloroethane 25.1
    n-hexanol 21.3
    2-methoxyethanol 152.44
    isobutyl acetate 7.37
    tetrachloromethane 4.35
    n-pentyl acetate 13.22
    transcutol 46.75
    n-heptanol 11.83
    ethylbenzene 2.53
    MIBK 22.36
    2-propoxyethanol 83.52
    tert-butanol 30.98
    MTBE 10.52
    2-butoxyethanol 39.84
    propionic acid 34.17
    o-xylene 2.93
    formic acid 46.52
    diethyl ether 15.8
    m-xylene 3.66
    p-xylene 2.82
    chlorobenzene 7.08
    dimethyl carbonate 23.93
    n-octane 0.15
    formamide 59.81
    cyclopentanone 113.52
    2-pentanone 43.98
    anisole 10.08
    cyclopentyl methyl ether 28.34
    gamma-butyrolactone 102.08
    1-methoxy-2-propanol 124.15
    pyridine 33.58
    3-pentanone 23.88
    furfural 55.4
    n-dodecane 0.11
    diethylene glycol 64.01
    diisopropyl ether 2.6
    tert-amyl alcohol 23.67
    acetylacetone 40.12
    n-hexadecane 0.13
    acetophenone 14.58
    methyl propionate 32.65
    isopentyl acetate 12.48
    trichloroethylene 62.31
    n-nonanol 7.43
    cyclohexanol 17.84
    benzyl alcohol 16.79
    2-ethylhexanol 7.45
    isooctanol 8.31
    dipropyl ether 6.6
    1,2-dichlorobenzene 7.02
    ethyl lactate 17.21
    propylene carbonate 31.72
    n-methylformamide 99.53
    2-pentanol 19.06
    n-pentane 0.57
    1-propoxy-2-propanol 41.46
    1-methoxy-2-propyl acetate 28.94
    2-(2-methoxypropoxy) propanol 24.54
    mesitylene 1.82
    ε-caprolactone 42.51
    p-cymene 2.09
    epichlorohydrin 131.61
    1,1,1-trichloroethane 15.68
    2-aminoethanol 49.59
    morpholine-4-carbaldehyde 84.3
    sulfolane 161.75
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 50.31
    n-hexyl acetate 15.0
    isooctane 0.25
    2-(2-butoxyethoxy)ethanol 33.08
    sec-butyl acetate 8.0
    tert-butyl acetate 17.04
    decalin 0.26
    glycerin 67.76
    diglyme 48.49
    acrylic acid 35.79
    isopropyl myristate 4.09
    n-butyric acid 42.04
    acetyl acetate 13.09
    di(2-ethylhexyl) phthalate 8.06
    ethyl propionate 12.95
    nitromethane 94.08
    1,2-diethoxyethane 11.26
    benzonitrile 11.0
    trioctyl phosphate 6.77
    1-bromopropane 12.72
    gamma-valerolactone 130.67
    n-decanol 4.56
    triethyl phosphate 6.15
    4-methyl-2-pentanol 10.21
    propionitrile 22.16
    vinylene carbonate 28.78
    1,1,2-trichlorotrifluoroethane 94.27
    DMS 13.42
    cumene 1.82
    2-octanol 6.08
    2-hexanone 20.7
    octyl acetate 7.1
    limonene 3.05
    1,2-dimethoxyethane 56.88
    ethyl orthosilicate 5.34
    tributyl phosphate 6.01
    diacetone alcohol 46.38
    N,N-dimethylaniline 7.41
    acrylonitrile 32.78
    aniline 13.95
    1,3-propanediol 67.52
    bromobenzene 5.64
    dibromomethane 21.94
    1,1,2,2-tetrachloroethane 49.25
    2-methyl-cyclohexyl acetate 9.63
    tetrabutyl urea 9.87
    diisobutyl methanol 3.74
    2-phenylethanol 19.8
    styrene 2.63
    dioctyl adipate 7.75
    dimethyl sulfate 50.81
    ethyl butyrate 9.62
    methyl lactate 45.0
    butyl lactate 18.39
    diethyl carbonate 6.1
    propanediol butyl ether 31.06
    triethyl orthoformate 7.26
    p-tert-butyltoluene 1.98
    methyl 4-tert-butylbenzoate 19.06
    morpholine 73.04
    tert-butylamine 8.3
    n-dodecanol 2.64
    dimethoxymethane 113.53
    ethylene carbonate 22.24
    cyrene 37.15
    2-ethoxyethyl acetate 20.72
    2-ethylhexyl acetate 8.68
    1,2,4-trichlorobenzene 10.85
    4-methylpyridine 24.56
    dibutyl ether 3.21
    2,6-dimethyl-4-heptanol 3.74
    DEF 38.81
    dimethyl isosorbide 40.5
    tetrachloroethylene 26.24
    eugenol 22.44
    triacetin 15.53
    span 80 23.08
    1,4-butanediol 21.98
    1,1-dichloroethane 21.39
    2-methyl-1-pentanol 15.57
    methyl formate 58.38
    2-methyl-1-butanol 25.64
    n-decane 0.25
    butyronitrile 21.33
    3,7-dimethyl-1-octanol 6.24
    1-chlorooctane 2.09
    1-chlorotetradecane 0.57
    n-nonane 0.21
    undecane 0.16
    tert-butylcyclohexane 0.26
    cyclooctane 0.17
    cyclopentanol 33.52
    tetrahydropyran 29.48
    tert-amyl methyl ether 10.4
    2,5,8-trioxanonane 32.07
    1-hexene 2.36
    2-isopropoxyethanol 29.46
    2,2,2-trifluoroethanol 21.76
    methyl butyrate 17.83

    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