(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid

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  • Identifiers

    CAS number
    197799-63-6

    Molecular formula
    C21H26O7

    SMILES
    CC(C)/C(=C/C1=C([C@@]23CCCC([C@@H]2[C@@H](C1=O)OC3=O)(C)C)C(=O)O)/C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 39.47%
    Fruity 34.19%
    Mint 33.28%
    Herbal 30.74%
    Woody 27.5%
    Sweet 26.27%
    Caramellic 24.27%
    Tobacco 23.18%
    Dry 22.58%
    Cooling 21.87%

     

    Flavor
    Bitter 86.69%
    Odorless 25.85%
    Bland 23.24%
    Cedarleaf 19.91%
    Parsley 19.18%
    Lovage 19.04%
    Heather 18.99%
    Broom 18.96%
    Sweet-like 18.93%
    Ripe apricot 18.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    3.32 (weak acid)

    Molecular weight
    390.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    673°C

    Flash point

    • 260.81 ˚C est.

  • Synonyms

    • 197799-63-6
    • Rosmic acid
    • (1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
    • 2H-1,4a-(Epoxymethano)naphthalene-4-carboxylic acid, 1,5,6,7,8,8a-hexahydro-3-[(1Z)-2-(methoxycarbonyl)-3-methyl-1-butenyl]-8,8-dimethyl-2,9-dioxo-, (1R,4aS,8aR)-rel-(+)-
    • orb1991360
    • SCHEMBL29382764
    • DTXSID001099153
    • AKOS040735426
    • 197799-63-6

  • Applications

    For the compound (1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid (CAS 197799-63-6), practical applications focus on its role as an advanced synthetic intermediate and stereochemical scaffold for the synthesis of pharmaceutical and agrochemical candidates; it is viewed as a building block for complex derivatives in pharmaceutical and agrochemical R&D; it can also be evaluated as a fragrance intermediate or cosmetic ingredient in the perfumery/cosmetics sector; and it may be studied as a precursor for polymer or coating systems where the rigid tricyclic framework and stereochemical features confer targeted properties, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.0
    methanol 65.25
    isopropanol 60.01
    water 0.14
    ethyl acetate 89.39
    n-propanol 63.0
    acetone 128.47
    n-butanol 69.66
    acetonitrile 65.55
    DMF 283.41
    toluene 30.55
    isobutanol 48.82
    1,4-dioxane 136.6
    methyl acetate 101.98
    THF 313.3
    2-butanone 120.52
    n-pentanol 47.97
    sec-butanol 55.18
    n-hexane 1.45
    ethylene glycol 17.79
    NMP 349.38
    cyclohexane 2.5
    DMSO 234.27
    n-butyl acetate 63.62
    n-octanol 12.5
    chloroform 170.58
    n-propyl acetate 57.99
    acetic acid 180.08
    dichloromethane 143.65
    cyclohexanone 176.54
    propylene glycol 24.06
    isopropyl acetate 64.68
    DMAc 297.56
    2-ethoxyethanol 104.58
    isopentanol 58.69
    n-heptane 0.69
    ethyl formate 66.46
    1,2-dichloroethane 116.48
    n-hexanol 50.63
    2-methoxyethanol 184.51
    isobutyl acetate 34.96
    tetrachloromethane 21.06
    n-pentyl acetate 46.02
    transcutol 89.1
    n-heptanol 23.59
    ethylbenzene 15.15
    MIBK 62.6
    2-propoxyethanol 145.66
    tert-butanol 54.91
    MTBE 31.0
    2-butoxyethanol 77.22
    propionic acid 74.79
    o-xylene 19.78
    formic acid 81.06
    diethyl ether 44.75
    m-xylene 19.69
    p-xylene 19.7
    chlorobenzene 46.63
    dimethyl carbonate 74.76
    n-octane 0.45
    formamide 119.8
    cyclopentanone 237.81
    2-pentanone 102.07
    anisole 36.58
    cyclopentyl methyl ether 80.92
    gamma-butyrolactone 278.02
    1-methoxy-2-propanol 141.53
    pyridine 140.17
    3-pentanone 72.1
    furfural 192.92
    n-dodecane 0.45
    diethylene glycol 107.99
    diisopropyl ether 10.27
    tert-amyl alcohol 50.04
    acetylacetone 112.25
    n-hexadecane 0.54
    acetophenone 61.34
    methyl propionate 95.44
    isopentyl acetate 58.75
    trichloroethylene 237.51
    n-nonanol 14.04
    cyclohexanol 62.83
    benzyl alcohol 59.77
    2-ethylhexanol 23.26
    isooctanol 18.42
    dipropyl ether 16.1
    1,2-dichlorobenzene 47.64
    ethyl lactate 40.06
    propylene carbonate 125.46
    n-methylformamide 138.93
    2-pentanol 43.41
    n-pentane 1.67
    1-propoxy-2-propanol 75.77
    1-methoxy-2-propyl acetate 89.43
    2-(2-methoxypropoxy) propanol 52.63
    mesitylene 9.72
    ε-caprolactone 172.65
    p-cymene 10.2
    epichlorohydrin 323.21
    1,1,1-trichloroethane 82.98
    2-aminoethanol 38.67
    morpholine-4-carbaldehyde 302.51
    sulfolane 320.5
    2,2,4-trimethylpentane 1.17
    2-methyltetrahydrofuran 155.45
    n-hexyl acetate 45.6
    isooctane 0.74
    2-(2-butoxyethoxy)ethanol 62.93
    sec-butyl acetate 41.07
    tert-butyl acetate 59.36
    decalin 2.06
    glycerin 52.59
    diglyme 108.88
    acrylic acid 83.51
    isopropyl myristate 14.72
    n-butyric acid 116.45
    acetyl acetate 70.86
    di(2-ethylhexyl) phthalate 26.83
    ethyl propionate 52.49
    nitromethane 240.61
    1,2-diethoxyethane 36.88
    benzonitrile 61.88
    trioctyl phosphate 19.81
    1-bromopropane 48.3
    gamma-valerolactone 328.64
    n-decanol 9.79
    triethyl phosphate 25.44
    4-methyl-2-pentanol 25.63
    propionitrile 59.99
    vinylene carbonate 119.43
    1,1,2-trichlorotrifluoroethane 187.92
    DMS 61.89
    cumene 10.56
    2-octanol 13.4
    2-hexanone 65.77
    octyl acetate 22.77
    limonene 13.52
    1,2-dimethoxyethane 125.83
    ethyl orthosilicate 22.53
    tributyl phosphate 21.39
    diacetone alcohol 94.33
    N,N-dimethylaniline 28.44
    acrylonitrile 84.06
    aniline 64.54
    1,3-propanediol 86.03
    bromobenzene 40.15
    dibromomethane 86.32
    1,1,2,2-tetrachloroethane 166.4
    2-methyl-cyclohexyl acetate 42.79
    tetrabutyl urea 33.09
    diisobutyl methanol 11.22
    2-phenylethanol 67.46
    styrene 16.57
    dioctyl adipate 26.33
    dimethyl sulfate 128.73
    ethyl butyrate 36.47
    methyl lactate 77.86
    butyl lactate 40.47
    diethyl carbonate 29.09
    propanediol butyl ether 42.4
    triethyl orthoformate 26.87
    p-tert-butyltoluene 8.92
    methyl 4-tert-butylbenzoate 51.78
    morpholine 207.09
    tert-butylamine 20.08
    n-dodecanol 6.67
    dimethoxymethane 153.07
    ethylene carbonate 102.62
    cyrene 88.49
    2-ethoxyethyl acetate 70.06
    2-ethylhexyl acetate 45.51
    1,2,4-trichlorobenzene 66.92
    4-methylpyridine 128.87
    dibutyl ether 9.59
    2,6-dimethyl-4-heptanol 11.22
    DEF 124.07
    dimethyl isosorbide 102.75
    tetrachloroethylene 101.05
    eugenol 56.42
    triacetin 46.5
    span 80 43.42
    1,4-butanediol 34.09
    1,1-dichloroethane 94.68
    2-methyl-1-pentanol 44.53
    methyl formate 104.4
    2-methyl-1-butanol 59.15
    n-decane 0.74
    butyronitrile 62.94
    3,7-dimethyl-1-octanol 14.84
    1-chlorooctane 6.19
    1-chlorotetradecane 2.61
    n-nonane 0.54
    undecane 0.57
    tert-butylcyclohexane 1.44
    cyclooctane 0.82
    cyclopentanol 89.79
    tetrahydropyran 103.81
    tert-amyl methyl ether 30.16
    2,5,8-trioxanonane 71.2
    1-hexene 9.39
    2-isopropoxyethanol 70.87
    2,2,2-trifluoroethanol 88.12
    methyl butyrate 70.33

    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