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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    127486-63-9

    Molecular formula
    C24H29ClO7

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.59%
    Woody 34.48%
    Sweet 31.27%
    Spicy 26.73%
    Balsamic 26.61%
    Dry 25.05%
    Cooling 22.49%
    Fresh 22.44%
    Powdery 21.35%
    Mint 21.23%

     

    Flavor
    Bitter 91.37%
    Odorless 28.29%
    Bland 27.86%
    Sweet-like 21.69%
    Cedarleaf 21.26%
    Parsley 20.04%
    Lovage 19.34%
    Ripe apricot 19.26%
    Red fruit 19.18%
    Heather 19.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.13 (neutral)

    Molecular weight
    464.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    468°C

    Flash point

    • 231.92 ˚C est.

  • Synonyms

    • Armillarinin
    • 127486-63-9
    • [(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • ((2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta(e)inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • RefChem:916934
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7aR,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
    • (2r,2as,4ar,7ar,7br)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • SCHEMBL29934351
    • DTXSID30925898
    • (3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • 3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
    • 127486-63-9

  • Applications

    For Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7aR,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester (CAS 127486-63-9), applications are centered on fragrance chemistry and as a synthetic intermediate. It is commonly used as a fragrance ingredient or fragrance synthesis intermediate in perfumery and cosmetics, and may serve as a fixative in scent formulations. It can be evaluated as a chiral building block for pharmaceutical and agrochemical syntheses in industrial manufacturing. In coatings, inks, and plastics, it may be used as a fragrance additive to impart or retain aroma in finished products. The compound can also function as a starting material for further organic synthesis of additional intermediates used across multiple industrial sectors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.43
    methanol 15.81
    isopropanol 5.03
    water 0.01
    ethyl acetate 7.26
    n-propanol 9.72
    acetone 15.05
    n-butanol 6.51
    acetonitrile 7.59
    DMF 67.56
    toluene 1.74
    isobutanol 4.92
    1,4-dioxane 12.01
    methyl acetate 9.1
    THF 47.03
    2-butanone 13.82
    n-pentanol 4.68
    sec-butanol 4.59
    n-hexane 0.06
    ethylene glycol 5.24
    NMP 62.88
    cyclohexane 0.07
    DMSO 61.02
    n-butyl acetate 5.01
    n-octanol 1.93
    chloroform 35.71
    n-propyl acetate 5.6
    acetic acid 27.19
    dichloromethane 23.41
    cyclohexanone 16.76
    propylene glycol 9.18
    isopropyl acetate 4.77
    DMAc 55.57
    2-ethoxyethanol 19.13
    isopentanol 4.26
    n-heptane 0.07
    ethyl formate 7.49
    1,2-dichloroethane 9.72
    n-hexanol 4.24
    2-methoxyethanol 37.05
    isobutyl acetate 3.49
    tetrachloromethane 1.88
    n-pentyl acetate 5.46
    transcutol 15.82
    n-heptanol 3.34
    ethylbenzene 0.92
    MIBK 5.96
    2-propoxyethanol 26.54
    tert-butanol 4.08
    MTBE 2.14
    2-butoxyethanol 14.87
    propionic acid 11.06
    o-xylene 1.0
    formic acid 16.78
    diethyl ether 3.19
    m-xylene 1.13
    p-xylene 1.18
    chlorobenzene 3.76
    dimethyl carbonate 11.14
    n-octane 0.04
    formamide 20.68
    cyclopentanone 36.19
    2-pentanone 10.0
    anisole 4.58
    cyclopentyl methyl ether 6.77
    gamma-butyrolactone 43.28
    1-methoxy-2-propanol 29.66
    pyridine 14.77
    3-pentanone 6.7
    furfural 32.51
    n-dodecane 0.03
    diethylene glycol 22.88
    diisopropyl ether 0.57
    tert-amyl alcohol 4.08
    acetylacetone 14.97
    n-hexadecane 0.03
    acetophenone 7.61
    methyl propionate 11.58
    isopentyl acetate 4.43
    trichloroethylene 35.45
    n-nonanol 2.09
    cyclohexanol 3.21
    benzyl alcohol 6.88
    2-ethylhexanol 2.0
    isooctanol 2.49
    dipropyl ether 2.11
    1,2-dichlorobenzene 4.29
    ethyl lactate 7.99
    propylene carbonate 16.69
    n-methylformamide 30.83
    2-pentanol 2.68
    n-pentane 0.08
    1-propoxy-2-propanol 13.91
    1-methoxy-2-propyl acetate 12.59
    2-(2-methoxypropoxy) propanol 11.09
    mesitylene 0.52
    ε-caprolactone 16.99
    p-cymene 0.79
    epichlorohydrin 51.22
    1,1,1-trichloroethane 7.45
    2-aminoethanol 11.8
    morpholine-4-carbaldehyde 43.29
    sulfolane 62.73
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 11.08
    n-hexyl acetate 5.55
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 12.4
    sec-butyl acetate 3.16
    tert-butyl acetate 5.54
    decalin 0.07
    glycerin 19.12
    diglyme 21.76
    acrylic acid 15.58
    isopropyl myristate 1.56
    n-butyric acid 13.18
    acetyl acetate 6.45
    di(2-ethylhexyl) phthalate 4.27
    ethyl propionate 5.49
    nitromethane 48.17
    1,2-diethoxyethane 4.01
    benzonitrile 5.77
    trioctyl phosphate 2.81
    1-bromopropane 3.3
    gamma-valerolactone 54.62
    n-decanol 1.21
    triethyl phosphate 3.05
    4-methyl-2-pentanol 1.83
    propionitrile 7.23
    vinylene carbonate 18.28
    1,1,2-trichlorotrifluoroethane 53.82
    DMS 6.9
    cumene 0.66
    2-octanol 1.51
    2-hexanone 6.67
    octyl acetate 2.74
    limonene 1.0
    1,2-dimethoxyethane 20.52
    ethyl orthosilicate 2.58
    tributyl phosphate 2.52
    diacetone alcohol 13.7
    N,N-dimethylaniline 3.26
    acrylonitrile 13.07
    aniline 4.71
    1,3-propanediol 14.28
    bromobenzene 3.3
    dibromomethane 10.43
    1,1,2,2-tetrachloroethane 23.9
    2-methyl-cyclohexyl acetate 4.71
    tetrabutyl urea 4.27
    diisobutyl methanol 1.01
    2-phenylethanol 7.77
    styrene 1.11
    dioctyl adipate 3.89
    dimethyl sulfate 25.55
    ethyl butyrate 4.11
    methyl lactate 17.08
    butyl lactate 8.38
    diethyl carbonate 3.13
    propanediol butyl ether 11.92
    triethyl orthoformate 3.49
    p-tert-butyltoluene 0.76
    methyl 4-tert-butylbenzoate 9.83
    morpholine 21.96
    tert-butylamine 1.06
    n-dodecanol 0.69
    dimethoxymethane 35.27
    ethylene carbonate 12.34
    cyrene 22.11
    2-ethoxyethyl acetate 10.55
    2-ethylhexyl acetate 3.28
    1,2,4-trichlorobenzene 6.77
    4-methylpyridine 10.72
    dibutyl ether 1.03
    2,6-dimethyl-4-heptanol 1.01
    DEF 13.09
    dimethyl isosorbide 21.69
    tetrachloroethylene 12.91
    eugenol 12.4
    triacetin 9.51
    span 80 9.94
    1,4-butanediol 6.02
    1,1-dichloroethane 7.45
    2-methyl-1-pentanol 3.56
    methyl formate 21.07
    2-methyl-1-butanol 4.53
    n-decane 0.06
    butyronitrile 5.97
    3,7-dimethyl-1-octanol 1.64
    1-chlorooctane 0.63
    1-chlorotetradecane 0.17
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.07
    cyclooctane 0.03
    cyclopentanol 6.96
    tetrahydropyran 6.37
    tert-amyl methyl ether 2.38
    2,5,8-trioxanonane 14.32
    1-hexene 0.48
    2-isopropoxyethanol 10.24
    2,2,2-trifluoroethanol 12.08
    methyl butyrate 7.65

    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