Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester

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  • Identifiers

    CAS number
    126006-69-7

    Molecular formula
    C23H32O7

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

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  • Odor profile

    Fragrance
    Odorless 57.82%
    Woody 30.27%
    Cooling 30.14%
    Balsamic 29.56%
    Spicy 28.2%
    Mint 25.55%
    Sweet 25.45%
    Phenolic 22.89%
    Dry 21.34%
    Fresh 19.8%

     

    Flavor
    Bitter 81.3%
    Odorless 30.4%
    Bland 28.93%
    Sweet-like 23.93%
    Cedarleaf 22.31%
    Parsley 20.47%
    Ripe apricot 20.25%
    Red fruit 20.12%
    Patchouli 19.98%
    Heather 19.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.4 (neutral)

    Molecular weight
    420.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1117°C

    Flash point

    • 238.42 ˚C est.

  • Synonyms

    • 126006-69-7
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
    • ((2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta(e)inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
    • [(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • RefChem:326559
    • DTXSID201099911
    • 126006-69-7

  • Applications

    Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester (CAS 126006-69-7) is typically encountered in perfumery as a fragrance ingredient and fixative, contributing to woody-spicy notes while helping to retain volatility; in cosmetics and personal care it may be used as a fragrance component within formulations; in household products it serves as an odorant/additive to impart lasting scents in products such as detergents and air fresheners; it can function as a chiral benzoate ester that is explored as an intermediate or building block in organic synthesis, including pharmaceutical and agrochemical development; and in research settings it is evaluated for use as a synthetic intermediate in the construction of more complex, stereochemically defined molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 41.96
    methanol 102.71
    isopropanol 19.99
    water 0.19
    ethyl acetate 11.17
    n-propanol 27.71
    acetone 35.15
    n-butanol 18.79
    acetonitrile 10.81
    DMF 109.12
    toluene 2.19
    isobutanol 12.6
    1,4-dioxane 24.18
    methyl acetate 11.65
    THF 136.56
    2-butanone 22.73
    n-pentanol 10.82
    sec-butanol 10.11
    n-hexane 0.19
    ethylene glycol 23.06
    NMP 67.4
    cyclohexane 0.2
    DMSO 269.52
    n-butyl acetate 8.06
    n-octanol 4.86
    chloroform 20.71
    n-propyl acetate 6.84
    acetic acid 50.95
    dichloromethane 14.93
    cyclohexanone 27.31
    propylene glycol 30.41
    isopropyl acetate 8.03
    DMAc 66.93
    2-ethoxyethanol 41.32
    isopentanol 11.59
    n-heptane 0.21
    ethyl formate 13.19
    1,2-dichloroethane 10.01
    n-hexanol 12.01
    2-methoxyethanol 110.71
    isobutyl acetate 4.16
    tetrachloromethane 2.35
    n-pentyl acetate 8.23
    transcutol 33.66
    n-heptanol 7.91
    ethylbenzene 1.17
    MIBK 12.34
    2-propoxyethanol 59.37
    tert-butanol 14.86
    MTBE 4.24
    2-butoxyethanol 30.79
    propionic acid 18.45
    o-xylene 1.32
    formic acid 50.46
    diethyl ether 6.62
    m-xylene 1.87
    p-xylene 1.28
    chlorobenzene 3.01
    dimethyl carbonate 13.67
    n-octane 0.1
    formamide 56.57
    cyclopentanone 64.62
    2-pentanone 20.19
    anisole 4.86
    cyclopentyl methyl ether 14.21
    gamma-butyrolactone 62.36
    1-methoxy-2-propanol 79.22
    pyridine 15.52
    3-pentanone 9.95
    furfural 37.93
    n-dodecane 0.06
    diethylene glycol 57.73
    diisopropyl ether 1.35
    tert-amyl alcohol 9.2
    acetylacetone 26.46
    n-hexadecane 0.08
    acetophenone 7.99
    methyl propionate 15.04
    isopentyl acetate 7.44
    trichloroethylene 24.62
    n-nonanol 4.66
    cyclohexanol 7.42
    benzyl alcohol 9.2
    2-ethylhexanol 4.25
    isooctanol 5.51
    dipropyl ether 3.47
    1,2-dichlorobenzene 3.19
    ethyl lactate 11.15
    propylene carbonate 19.96
    n-methylformamide 64.46
    2-pentanol 7.41
    n-pentane 0.24
    1-propoxy-2-propanol 27.49
    1-methoxy-2-propyl acetate 19.13
    2-(2-methoxypropoxy) propanol 17.64
    mesitylene 1.06
    ε-caprolactone 22.12
    p-cymene 1.27
    epichlorohydrin 70.73
    1,1,1-trichloroethane 6.14
    2-aminoethanol 44.08
    morpholine-4-carbaldehyde 56.44
    sulfolane 103.2
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 21.79
    n-hexyl acetate 9.09
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 25.08
    sec-butyl acetate 3.93
    tert-butyl acetate 9.64
    decalin 0.14
    glycerin 61.57
    diglyme 38.39
    acrylic acid 23.26
    isopropyl myristate 2.37
    n-butyric acid 23.71
    acetyl acetate 8.21
    di(2-ethylhexyl) phthalate 5.75
    ethyl propionate 6.44
    nitromethane 76.61
    1,2-diethoxyethane 6.6
    benzonitrile 5.99
    trioctyl phosphate 4.6
    1-bromopropane 4.17
    gamma-valerolactone 87.9
    n-decanol 2.71
    triethyl phosphate 3.88
    4-methyl-2-pentanol 4.96
    propionitrile 9.17
    vinylene carbonate 18.57
    1,1,2-trichlorotrifluoroethane 61.93
    DMS 7.7
    cumene 0.92
    2-octanol 3.63
    2-hexanone 9.87
    octyl acetate 4.19
    limonene 1.76
    1,2-dimethoxyethane 38.26
    ethyl orthosilicate 3.29
    tributyl phosphate 3.9
    diacetone alcohol 29.0
    N,N-dimethylaniline 3.69
    acrylonitrile 15.85
    aniline 5.77
    1,3-propanediol 51.08
    bromobenzene 2.32
    dibromomethane 7.89
    1,1,2,2-tetrachloroethane 19.15
    2-methyl-cyclohexyl acetate 5.97
    tetrabutyl urea 6.23
    diisobutyl methanol 2.31
    2-phenylethanol 11.88
    styrene 1.15
    dioctyl adipate 4.99
    dimethyl sulfate 31.99
    ethyl butyrate 5.43
    methyl lactate 27.86
    butyl lactate 13.27
    diethyl carbonate 3.5
    propanediol butyl ether 25.11
    triethyl orthoformate 4.36
    p-tert-butyltoluene 1.24
    methyl 4-tert-butylbenzoate 13.2
    morpholine 41.62
    tert-butylamine 3.62
    n-dodecanol 1.51
    dimethoxymethane 73.44
    ethylene carbonate 14.22
    cyrene 29.33
    2-ethoxyethyl acetate 14.7
    2-ethylhexyl acetate 4.85
    1,2,4-trichlorobenzene 4.72
    4-methylpyridine 9.99
    dibutyl ether 1.82
    2,6-dimethyl-4-heptanol 2.31
    DEF 17.67
    dimethyl isosorbide 30.19
    tetrachloroethylene 12.49
    eugenol 16.74
    triacetin 11.69
    span 80 16.76
    1,4-butanediol 16.59
    1,1-dichloroethane 6.93
    2-methyl-1-pentanol 6.87
    methyl formate 43.57
    2-methyl-1-butanol 10.16
    n-decane 0.15
    butyronitrile 8.61
    3,7-dimethyl-1-octanol 3.8
    1-chlorooctane 1.15
    1-chlorotetradecane 0.31
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.15
    cyclooctane 0.11
    cyclopentanol 15.21
    tetrahydropyran 13.04
    tert-amyl methyl ether 4.1
    2,5,8-trioxanonane 24.93
    1-hexene 0.89
    2-isopropoxyethanol 19.24
    2,2,2-trifluoroethanol 21.33
    methyl butyrate 9.16

    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