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

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  • Identifiers

    CAS number
    96684-80-9

    Molecular formula
    C24H29ClO6

    SMILES
    CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C

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  • Odor profile

    Fragrance
    Odorless 48.73%
    Woody 38.48%
    Dry 27.3%
    Spicy 26.29%
    Balsamic 25.84%
    Amber 24.14%
    Sweet 23.42%
    Fresh 23.11%
    Musk 22.78%
    Powdery 21.65%

     

    Flavor
    Bitter 90.58%
    Odorless 28.29%
    Bland 26.83%
    Cedarleaf 20.98%
    Sweet-like 20.87%
    Parsley 20.15%
    Lovage 19.33%
    Heather 19.31%
    Ripe apricot 19.24%
    Broom 19.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    5.75 (weak acid)

    Molecular weight
    448.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    443°C

    Flash point

    • 211.91 ˚C est.

  • Synonyms

    • Armillaridin
    • RefChem:916936
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
    • ((2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta(e)inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • 96684-80-9
    • CHEMBL1762764
    • CHEBI:185923
    • [(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • 96684-80-9

  • Applications

    CAS 96684-80-9 corresponds to Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester. In practical terms, chiral benzoate esters like this are commonly employed as intermediates in the synthesis of specialty chemicals, including pharmaceutical and agrochemical development. They may also function as fragrance ingredients or fragrance fixatives for perfumery and cosmetics due to their complex cyclic framework and aldehyde functionality. Additionally, they can serve as building blocks in polymer or coating formulations and may act as processing aids in industrial manufacturing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.42
    methanol 11.84
    isopropanol 9.99
    water 0.01
    ethyl acetate 17.01
    n-propanol 15.35
    acetone 25.31
    n-butanol 12.65
    acetonitrile 10.68
    DMF 66.02
    toluene 6.78
    isobutanol 9.95
    1,4-dioxane 22.64
    methyl acetate 18.01
    THF 78.05
    2-butanone 28.34
    n-pentanol 8.6
    sec-butanol 10.02
    n-hexane 0.16
    ethylene glycol 4.1
    NMP 73.51
    cyclohexane 0.25
    DMSO 55.5
    n-butyl acetate 11.25
    n-octanol 3.8
    chloroform 98.36
    n-propyl acetate 11.61
    acetic acid 29.34
    dichloromethane 53.92
    cyclohexanone 35.86
    propylene glycol 9.13
    isopropyl acetate 12.4
    DMAc 73.78
    2-ethoxyethanol 23.73
    isopentanol 9.76
    n-heptane 0.18
    ethyl formate 10.97
    1,2-dichloroethane 23.85
    n-hexanol 8.88
    2-methoxyethanol 39.49
    isobutyl acetate 7.99
    tetrachloromethane 5.92
    n-pentyl acetate 11.71
    transcutol 28.71
    n-heptanol 6.61
    ethylbenzene 3.0
    MIBK 13.45
    2-propoxyethanol 37.24
    tert-butanol 9.84
    MTBE 6.4
    2-butoxyethanol 22.58
    propionic acid 16.59
    o-xylene 3.62
    formic acid 11.86
    diethyl ether 7.57
    m-xylene 4.24
    p-xylene 3.84
    chlorobenzene 12.35
    dimethyl carbonate 19.27
    n-octane 0.08
    formamide 17.29
    cyclopentanone 60.14
    2-pentanone 21.77
    anisole 11.57
    cyclopentyl methyl ether 15.87
    gamma-butyrolactone 62.78
    1-methoxy-2-propanol 40.11
    pyridine 29.5
    3-pentanone 15.91
    furfural 48.85
    n-dodecane 0.07
    diethylene glycol 26.55
    diisopropyl ether 1.78
    tert-amyl alcohol 10.23
    acetylacetone 29.89
    n-hexadecane 0.08
    acetophenone 16.32
    methyl propionate 21.7
    isopentyl acetate 10.85
    trichloroethylene 84.06
    n-nonanol 4.27
    cyclohexanol 8.77
    benzyl alcohol 13.83
    2-ethylhexanol 4.56
    isooctanol 5.37
    dipropyl ether 4.48
    1,2-dichlorobenzene 12.47
    ethyl lactate 13.04
    propylene carbonate 29.4
    n-methylformamide 28.98
    2-pentanol 6.78
    n-pentane 0.21
    1-propoxy-2-propanol 22.81
    1-methoxy-2-propyl acetate 24.29
    2-(2-methoxypropoxy) propanol 19.06
    mesitylene 1.92
    ε-caprolactone 32.81
    p-cymene 2.31
    epichlorohydrin 80.75
    1,1,1-trichloroethane 22.94
    2-aminoethanol 10.5
    morpholine-4-carbaldehyde 56.81
    sulfolane 84.33
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 23.86
    n-hexyl acetate 11.72
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 20.48
    sec-butyl acetate 7.76
    tert-butyl acetate 13.74
    decalin 0.23
    glycerin 17.89
    diglyme 35.51
    acrylic acid 20.44
    isopropyl myristate 3.85
    n-butyric acid 23.6
    acetyl acetate 14.83
    di(2-ethylhexyl) phthalate 8.42
    ethyl propionate 11.41
    nitromethane 51.78
    1,2-diethoxyethane 8.31
    benzonitrile 12.71
    trioctyl phosphate 5.57
    1-bromopropane 9.67
    gamma-valerolactone 80.04
    n-decanol 2.55
    triethyl phosphate 6.5
    4-methyl-2-pentanol 4.78
    propionitrile 12.61
    vinylene carbonate 29.24
    1,1,2-trichlorotrifluoroethane 79.07
    DMS 14.44
    cumene 2.03
    2-octanol 3.25
    2-hexanone 13.04
    octyl acetate 6.19
    limonene 2.8
    1,2-dimethoxyethane 28.4
    ethyl orthosilicate 5.77
    tributyl phosphate 5.25
    diacetone alcohol 25.96
    N,N-dimethylaniline 7.57
    acrylonitrile 19.33
    aniline 12.53
    1,3-propanediol 17.31
    bromobenzene 12.01
    dibromomethane 27.24
    1,1,2,2-tetrachloroethane 59.77
    2-methyl-cyclohexyl acetate 10.54
    tetrabutyl urea 8.19
    diisobutyl methanol 2.58
    2-phenylethanol 16.46
    styrene 3.59
    dioctyl adipate 8.29
    dimethyl sulfate 37.47
    ethyl butyrate 9.04
    methyl lactate 25.12
    butyl lactate 14.56
    diethyl carbonate 6.88
    propanediol butyl ether 17.94
    triethyl orthoformate 7.62
    p-tert-butyltoluene 2.24
    methyl 4-tert-butylbenzoate 18.66
    morpholine 36.4
    tert-butylamine 3.28
    n-dodecanol 1.5
    dimethoxymethane 43.08
    ethylene carbonate 21.4
    cyrene 30.73
    2-ethoxyethyl acetate 20.26
    2-ethylhexyl acetate 8.24
    1,2,4-trichlorobenzene 19.74
    4-methylpyridine 24.97
    dibutyl ether 2.34
    2,6-dimethyl-4-heptanol 2.58
    DEF 23.78
    dimethyl isosorbide 36.52
    tetrachloroethylene 31.23
    eugenol 20.97
    triacetin 17.81
    span 80 16.79
    1,4-butanediol 7.3
    1,1-dichloroethane 22.83
    2-methyl-1-pentanol 7.58
    methyl formate 21.02
    2-methyl-1-butanol 10.24
    n-decane 0.15
    butyronitrile 11.21
    3,7-dimethyl-1-octanol 3.73
    1-chlorooctane 1.51
    1-chlorotetradecane 0.44
    n-nonane 0.12
    undecane 0.1
    tert-butylcyclohexane 0.23
    cyclooctane 0.11
    cyclopentanol 13.73
    tetrahydropyran 15.44
    tert-amyl methyl ether 6.4
    2,5,8-trioxanonane 23.64
    1-hexene 1.17
    2-isopropoxyethanol 15.92
    2,2,2-trifluoroethanol 15.49
    methyl butyrate 14.66

    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