[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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  • Identifiers

    CAS number
    102092-23-9

    Molecular formula
    C24H31ClO6

    SMILES
    CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.5%
    Woody 37.56%
    Sweet 37.17%
    Balsamic 33.49%
    Musk 29.79%
    Powdery 28.21%
    Spicy 27.33%
    Dry 27.28%
    Amber 26.5%
    Fresh 24.02%

     

    Flavor
    Bitter 87.89%
    Bland 29.7%
    Odorless 29.62%
    Sweet-like 22.37%
    Cedarleaf 21.26%
    Parsley 20.51%
    Ripe apricot 19.73%
    Red fruit 19.44%
    Heather 19.34%
    Lovage 19.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.28 (neutral)

    Molecular weight
    450.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    721°C

    Flash point

    • 224.25 ˚C est.

  • Synonyms

    • 102092-23-9
    • Arnamiol
    • [(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • (2r,4s,4ar,7as,7br)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • 4'-O-Methylmelleolide P
    • CH 205-J
    • SCHEMBL12291319
    • SCHEMBL29934977
    • DTXSID80907083
    • 4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
    • 102092-23-9

  • Applications

    This compound (CAS 102092-23-9) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, contributing to aroma profiles in fine fragrances and personal care formulations; it is also evaluated as an intermediate in organic synthesis for the construction of related aromatic compounds; in addition, it may serve as a specialty additive in coatings and inks to impart fragrance characteristics; and it can find use in household products as a fragrance component in air fresheners and cleaners, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.63
    methanol 11.05
    isopropanol 6.78
    water 0.01
    ethyl acetate 7.32
    n-propanol 10.03
    acetone 13.91
    n-butanol 8.57
    acetonitrile 4.88
    DMF 35.73
    toluene 2.26
    isobutanol 6.45
    1,4-dioxane 11.46
    methyl acetate 7.76
    THF 46.88
    2-butanone 14.22
    n-pentanol 6.04
    sec-butanol 5.66
    n-hexane 0.07
    ethylene glycol 3.22
    NMP 31.59
    cyclohexane 0.09
    DMSO 44.11
    n-butyl acetate 6.69
    n-octanol 3.41
    chloroform 29.72
    n-propyl acetate 6.01
    acetic acid 14.58
    dichloromethane 17.75
    cyclohexanone 19.16
    propylene glycol 5.59
    isopropyl acetate 5.87
    DMAc 38.02
    2-ethoxyethanol 16.99
    isopentanol 6.92
    n-heptane 0.09
    ethyl formate 6.2
    1,2-dichloroethane 9.31
    n-hexanol 6.58
    2-methoxyethanol 28.09
    isobutyl acetate 4.46
    tetrachloromethane 2.23
    n-pentyl acetate 8.79
    transcutol 19.35
    n-heptanol 5.66
    ethylbenzene 1.12
    MIBK 8.51
    2-propoxyethanol 27.89
    tert-butanol 6.23
    MTBE 3.4
    2-butoxyethanol 19.35
    propionic acid 7.68
    o-xylene 1.29
    formic acid 7.48
    diethyl ether 3.61
    m-xylene 1.64
    p-xylene 1.51
    chlorobenzene 4.38
    dimethyl carbonate 7.48
    n-octane 0.05
    formamide 9.6
    cyclopentanone 32.33
    2-pentanone 11.88
    anisole 4.84
    cyclopentyl methyl ether 7.38
    gamma-butyrolactone 29.95
    1-methoxy-2-propanol 25.75
    pyridine 12.31
    3-pentanone 7.41
    furfural 24.45
    n-dodecane 0.04
    diethylene glycol 20.43
    diisopropyl ether 0.86
    tert-amyl alcohol 5.96
    acetylacetone 14.86
    n-hexadecane 0.05
    acetophenone 7.66
    methyl propionate 9.19
    isopentyl acetate 7.19
    trichloroethylene 29.16
    n-nonanol 3.67
    cyclohexanol 4.54
    benzyl alcohol 7.48
    2-ethylhexanol 3.24
    isooctanol 4.4
    dipropyl ether 2.42
    1,2-dichlorobenzene 4.54
    ethyl lactate 7.48
    propylene carbonate 13.51
    n-methylformamide 15.88
    2-pentanol 3.87
    n-pentane 0.09
    1-propoxy-2-propanol 16.93
    1-methoxy-2-propyl acetate 14.33
    2-(2-methoxypropoxy) propanol 14.13
    mesitylene 0.82
    ε-caprolactone 16.41
    p-cymene 1.22
    epichlorohydrin 41.28
    1,1,1-trichloroethane 8.28
    2-aminoethanol 7.68
    morpholine-4-carbaldehyde 29.58
    sulfolane 45.81
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 12.52
    n-hexyl acetate 8.71
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 16.21
    sec-butyl acetate 3.76
    tert-butyl acetate 6.74
    decalin 0.1
    glycerin 11.87
    diglyme 26.2
    acrylic acid 8.59
    isopropyl myristate 2.48
    n-butyric acid 12.47
    acetyl acetate 5.95
    di(2-ethylhexyl) phthalate 6.21
    ethyl propionate 5.49
    nitromethane 23.95
    1,2-diethoxyethane 5.12
    benzonitrile 6.47
    trioctyl phosphate 4.34
    1-bromopropane 3.75
    gamma-valerolactone 45.61
    n-decanol 2.11
    triethyl phosphate 3.7
    4-methyl-2-pentanol 3.11
    propionitrile 6.14
    vinylene carbonate 13.36
    1,1,2-trichlorotrifluoroethane 37.34
    DMS 7.32
    cumene 0.91
    2-octanol 2.76
    2-hexanone 8.23
    octyl acetate 4.17
    limonene 1.42
    1,2-dimethoxyethane 19.11
    ethyl orthosilicate 3.33
    tributyl phosphate 3.76
    diacetone alcohol 15.48
    N,N-dimethylaniline 3.45
    acrylonitrile 9.24
    aniline 4.99
    1,3-propanediol 13.21
    bromobenzene 3.93
    dibromomethane 8.85
    1,1,2,2-tetrachloroethane 21.46
    2-methyl-cyclohexyl acetate 6.13
    tetrabutyl urea 5.93
    diisobutyl methanol 1.71
    2-phenylethanol 9.9
    styrene 1.21
    dioctyl adipate 5.32
    dimethyl sulfate 15.42
    ethyl butyrate 4.91
    methyl lactate 12.54
    butyl lactate 11.11
    diethyl carbonate 3.44
    propanediol butyl ether 14.73
    triethyl orthoformate 4.37
    p-tert-butyltoluene 1.16
    methyl 4-tert-butylbenzoate 12.13
    morpholine 19.38
    tert-butylamine 1.8
    n-dodecanol 1.17
    dimethoxymethane 23.54
    ethylene carbonate 10.22
    cyrene 19.83
    2-ethoxyethyl acetate 14.38
    2-ethylhexyl acetate 5.2
    1,2,4-trichlorobenzene 7.18
    4-methylpyridine 10.4
    dibutyl ether 1.61
    2,6-dimethyl-4-heptanol 1.71
    DEF 11.5
    dimethyl isosorbide 23.25
    tetrachloroethylene 11.83
    eugenol 14.88
    triacetin 10.76
    span 80 12.6
    1,4-butanediol 5.45
    1,1-dichloroethane 7.93
    2-methyl-1-pentanol 5.23
    methyl formate 11.09
    2-methyl-1-butanol 6.67
    n-decane 0.1
    butyronitrile 6.31
    3,7-dimethyl-1-octanol 2.87
    1-chlorooctane 1.02
    1-chlorotetradecane 0.27
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.11
    cyclooctane 0.04
    cyclopentanol 7.21
    tetrahydropyran 7.6
    tert-amyl methyl ether 3.25
    2,5,8-trioxanonane 17.15
    1-hexene 0.54
    2-isopropoxyethanol 10.92
    2,2,2-trifluoroethanol 7.19
    methyl butyrate 7.58

    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