Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2R,2aR,4aR,7aR,7bS)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester

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  • Identifiers

    CAS number
    129741-56-6

    Molecular formula
    C24H30O6

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 40.35%
    Woody 35.79%
    Sweet 31.56%
    Fresh 31.49%
    Spicy 30.32%
    Balsamic 26.99%
    Mint 26.86%
    Herbal 26.58%
    Dry 23.26%
    Cooling 23.06%

     

    Flavor
    Bitter 87.7%
    Odorless 24.72%
    Bland 23.42%
    Cedarleaf 21.71%
    Sweet-like 20.4%
    Parsley 20.13%
    Heather 19.79%
    Lovage 19.75%
    Ripe apricot 19.58%
    Red fruit 19.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    6.47 (neutral)

    Molecular weight
    414.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    557°C

    Flash point

    • 214.8 ˚C est.

  • Synonyms

    • Armillaripin
    • 129741-56-6
    • Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • RefChem:916928
    • Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2R,2aR,4aR,7aR,7bS)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • (2r,2ar,4ar,7ar,7bs)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
    • [(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
    • SCHEMBL29934637
    • DTXSID60926479
    • 3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
    • 129741-56-6

  • Applications

    CAS 129741-56-6 and the compound Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2R,2aR,4aR,7aR,7bS)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester is typically considered a specialty chemical used as an intermediate and as a fragrance/aroma component in industrial formulations; its benzoate ester and rigid terpenoid-like framework can support odor retention in cosmetics and perfumery. It may be evaluated as a chiral building block for synthesis of more complex natural product–like compounds and pharmaceutical intermediates, and can serve as a precursor for esterification or functional group transformations in research or pilot-scale production. Its use would be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.51
    methanol 27.63
    isopropanol 11.56
    water 0.03
    ethyl acetate 20.32
    n-propanol 19.69
    acetone 43.24
    n-butanol 15.45
    acetonitrile 23.58
    DMF 110.95
    toluene 6.45
    isobutanol 11.62
    1,4-dioxane 23.92
    methyl acetate 22.21
    THF 101.28
    2-butanone 33.15
    n-pentanol 11.69
    sec-butanol 9.72
    n-hexane 0.25
    ethylene glycol 8.12
    NMP 100.95
    cyclohexane 0.23
    DMSO 127.2
    n-butyl acetate 14.34
    n-octanol 6.09
    chloroform 83.79
    n-propyl acetate 15.09
    acetic acid 53.56
    dichloromethane 59.56
    cyclohexanone 42.15
    propylene glycol 14.18
    isopropyl acetate 13.47
    DMAc 96.54
    2-ethoxyethanol 32.77
    isopentanol 11.04
    n-heptane 0.23
    ethyl formate 17.88
    1,2-dichloroethane 27.84
    n-hexanol 11.07
    2-methoxyethanol 58.56
    isobutyl acetate 11.46
    tetrachloromethane 4.7
    n-pentyl acetate 14.29
    transcutol 41.63
    n-heptanol 7.77
    ethylbenzene 2.88
    MIBK 18.26
    2-propoxyethanol 50.58
    tert-butanol 10.27
    MTBE 5.68
    2-butoxyethanol 26.97
    propionic acid 24.56
    o-xylene 3.3
    formic acid 29.29
    diethyl ether 8.07
    m-xylene 4.5
    p-xylene 3.6
    chlorobenzene 11.93
    dimethyl carbonate 25.17
    n-octane 0.12
    formamide 36.99
    cyclopentanone 83.15
    2-pentanone 27.38
    anisole 11.32
    cyclopentyl methyl ether 18.55
    gamma-butyrolactone 96.61
    1-methoxy-2-propanol 55.86
    pyridine 30.55
    3-pentanone 18.76
    furfural 63.78
    n-dodecane 0.11
    diethylene glycol 40.62
    diisopropyl ether 1.81
    tert-amyl alcohol 8.78
    acetylacetone 37.61
    n-hexadecane 0.14
    acetophenone 18.99
    methyl propionate 29.88
    isopentyl acetate 14.15
    trichloroethylene 81.53
    n-nonanol 6.26
    cyclohexanol 8.67
    benzyl alcohol 16.12
    2-ethylhexanol 5.84
    isooctanol 6.3
    dipropyl ether 5.55
    1,2-dichlorobenzene 13.43
    ethyl lactate 18.56
    propylene carbonate 38.96
    n-methylformamide 54.21
    2-pentanol 7.02
    n-pentane 0.25
    1-propoxy-2-propanol 30.83
    1-methoxy-2-propyl acetate 30.9
    2-(2-methoxypropoxy) propanol 24.97
    mesitylene 2.15
    ε-caprolactone 39.36
    p-cymene 2.47
    epichlorohydrin 104.41
    1,1,1-trichloroethane 20.52
    2-aminoethanol 18.06
    morpholine-4-carbaldehyde 72.15
    sulfolane 123.32
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 27.62
    n-hexyl acetate 17.22
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 28.62
    sec-butyl acetate 9.1
    tert-butyl acetate 14.63
    decalin 0.27
    glycerin 28.6
    diglyme 45.89
    acrylic acid 30.92
    isopropyl myristate 5.18
    n-butyric acid 29.84
    acetyl acetate 16.95
    di(2-ethylhexyl) phthalate 11.01
    ethyl propionate 15.04
    nitromethane 97.97
    1,2-diethoxyethane 10.97
    benzonitrile 17.07
    trioctyl phosphate 7.73
    1-bromopropane 10.81
    gamma-valerolactone 105.23
    n-decanol 3.98
    triethyl phosphate 7.82
    4-methyl-2-pentanol 5.47
    propionitrile 19.09
    vinylene carbonate 39.27
    1,1,2-trichlorotrifluoroethane 83.65
    DMS 18.11
    cumene 2.14
    2-octanol 4.07
    2-hexanone 17.56
    octyl acetate 8.36
    limonene 3.02
    1,2-dimethoxyethane 37.55
    ethyl orthosilicate 6.76
    tributyl phosphate 7.79
    diacetone alcohol 31.34
    N,N-dimethylaniline 8.31
    acrylonitrile 31.73
    aniline 12.24
    1,3-propanediol 24.26
    bromobenzene 11.25
    dibromomethane 28.42
    1,1,2,2-tetrachloroethane 54.59
    2-methyl-cyclohexyl acetate 12.88
    tetrabutyl urea 11.38
    diisobutyl methanol 3.1
    2-phenylethanol 17.72
    styrene 3.51
    dioctyl adipate 11.03
    dimethyl sulfate 51.22
    ethyl butyrate 11.21
    methyl lactate 34.89
    butyl lactate 19.08
    diethyl carbonate 8.18
    propanediol butyl ether 25.69
    triethyl orthoformate 8.7
    p-tert-butyltoluene 2.25
    methyl 4-tert-butylbenzoate 22.8
    morpholine 37.36
    tert-butylamine 3.12
    n-dodecanol 2.4
    dimethoxymethane 64.14
    ethylene carbonate 28.9
    cyrene 40.81
    2-ethoxyethyl acetate 24.16
    2-ethylhexyl acetate 10.28
    1,2,4-trichlorobenzene 19.74
    4-methylpyridine 26.5
    dibutyl ether 3.51
    2,6-dimethyl-4-heptanol 3.1
    DEF 29.72
    dimethyl isosorbide 47.57
    tetrachloroethylene 28.34
    eugenol 24.58
    triacetin 24.55
    span 80 22.19
    1,4-butanediol 11.43
    1,1-dichloroethane 22.5
    2-methyl-1-pentanol 9.13
    methyl formate 40.94
    2-methyl-1-butanol 10.89
    n-decane 0.24
    butyronitrile 17.0
    3,7-dimethyl-1-octanol 5.68
    1-chlorooctane 2.26
    1-chlorotetradecane 0.69
    n-nonane 0.19
    undecane 0.16
    tert-butylcyclohexane 0.28
    cyclooctane 0.11
    cyclopentanol 15.34
    tetrahydropyran 15.92
    tert-amyl methyl ether 6.23
    2,5,8-trioxanonane 32.14
    1-hexene 1.61
    2-isopropoxyethanol 21.23
    2,2,2-trifluoroethanol 24.97
    methyl butyrate 19.52

    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