(1S,7R,7aR)-7-(Acetyloxy)-1-[(1R,3S,4E)-5-carboxy-3-hydroxy-1-methyl-4-hexen-1-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]hept-1-yl]methyl]-2,6,7,7a-tetrahydro-1,7a-dimethyl-1H-indene-4-carboxylic acid

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  • Identifiers

    CAS number
    103847-17-2

    Molecular formula
    C31H42O9

    SMILES
    C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@@]1(CC=C2[C@@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)OC(=O)C)C)C

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  • Odor profile

    Fragrance
    Odorless 50.66%
    Woody 38.58%
    Dry 27.3%
    Musk 23.43%
    Amber 22.26%
    Cedar 21.47%
    Powdery 20.98%
    Cooling 20.54%
    Balsamic 19.89%
    Milky 19.85%

     

    Flavor
    Bitter 78.65%
    Odorless 32.36%
    Bland 25.5%
    Cedarleaf 20.61%
    Sweet-like 20.28%
    Heather 19.79%
    Broom 19.73%
    Parsley 19.63%
    Ripe apricot 19.23%
    Genet 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    3.83 (weak acid)

    Molecular weight
    558.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1013°C

    Flash point

    • 264.16 ˚C est.

  • Synonyms

    • DTXSID101098253
    • (1S,7R,7aR)-7-(Acetyloxy)-1-[(1R,3S,4E)-5-carboxy-3-hydroxy-1-methyl-4-hexen-1-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]hept-1-yl]methyl]-2,6,7,7a-tetrahydro-1,7a-dimethyl-1H-indene-4-carboxylic acid
    • 103847-17-2
    • 103847-17-2

  • Applications

    For reference, the compound with CAS 103847-17-2, (1S,7R,7aR)-7-(Acetyloxy)-1-[(1R,3S,4E)-5-carboxy-3-hydroxy-1-methyl-4-hexen-1-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]hept-1-yl]methyl]-2,6,7,7a-tetrahydro-1,7a-dimethyl-1H-indene-4-carboxylic acid, is primarily evaluated as a pharmaceutical intermediate and chiral building block for medicinal chemistry, enabling SAR explorations and later-stage functionalization via amide or ester coupling. It also serves as a versatile fine-chemical building block for the synthesis of complex, natural product–like scaffolds. In polymer science, its norbornene-type fragment makes it a potential functionalized monomer or crosslinkable additive for ROMP-derived polymers and specialty resins. Additionally, the rigid, multifunctional scaffold can be used as a reactive intermediate in coatings or adhesive formulations, where diversification through the carboxyl and hydroxy groups is useful.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.43
    methanol 108.45
    isopropanol 25.06
    water 0.11
    ethyl acetate 17.95
    n-propanol 40.5
    acetone 48.36
    n-butanol 19.15
    acetonitrile 14.84
    DMF 321.08
    toluene 2.61
    isobutanol 14.65
    1,4-dioxane 57.89
    methyl acetate 25.57
    THF 159.64
    2-butanone 33.8
    n-pentanol 13.57
    sec-butanol 14.33
    n-hexane 0.16
    ethylene glycol 20.55
    NMP 210.16
    cyclohexane 0.15
    DMSO 182.78
    n-butyl acetate 5.98
    n-octanol 3.28
    chloroform 69.74
    n-propyl acetate 8.7
    acetic acid 146.1
    dichloromethane 52.64
    cyclohexanone 37.68
    propylene glycol 40.54
    isopropyl acetate 8.17
    DMAc 195.05
    2-ethoxyethanol 76.51
    isopentanol 8.19
    n-heptane 0.1
    ethyl formate 20.56
    1,2-dichloroethane 21.01
    n-hexanol 7.04
    2-methoxyethanol 187.13
    isobutyl acetate 3.81
    tetrachloromethane 4.09
    n-pentyl acetate 7.45
    transcutol 60.23
    n-heptanol 5.08
    ethylbenzene 1.21
    MIBK 7.51
    2-propoxyethanol 69.86
    tert-butanol 9.94
    MTBE 4.77
    2-butoxyethanol 32.22
    propionic acid 37.87
    o-xylene 1.3
    formic acid 92.39
    diethyl ether 9.64
    m-xylene 1.34
    p-xylene 1.44
    chlorobenzene 5.48
    dimethyl carbonate 29.75
    n-octane 0.05
    formamide 110.54
    cyclopentanone 92.1
    2-pentanone 20.8
    anisole 7.26
    cyclopentyl methyl ether 14.68
    gamma-butyrolactone 129.04
    1-methoxy-2-propanol 113.12
    pyridine 38.81
    3-pentanone 13.84
    furfural 79.01
    n-dodecane 0.04
    diethylene glycol 65.96
    diisopropyl ether 0.92
    tert-amyl alcohol 7.77
    acetylacetone 30.93
    n-hexadecane 0.05
    acetophenone 9.8
    methyl propionate 27.86
    isopentyl acetate 4.58
    trichloroethylene 67.87
    n-nonanol 3.28
    cyclohexanol 6.76
    benzyl alcohol 13.2
    2-ethylhexanol 1.98
    isooctanol 3.07
    dipropyl ether 3.23
    1,2-dichlorobenzene 5.28
    ethyl lactate 10.54
    propylene carbonate 36.44
    n-methylformamide 143.89
    2-pentanol 6.08
    n-pentane 0.17
    1-propoxy-2-propanol 26.39
    1-methoxy-2-propyl acetate 15.42
    2-(2-methoxypropoxy) propanol 16.51
    mesitylene 0.54
    ε-caprolactone 40.24
    p-cymene 0.49
    epichlorohydrin 127.03
    1,1,1-trichloroethane 11.94
    2-aminoethanol 55.33
    morpholine-4-carbaldehyde 203.57
    sulfolane 139.85
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 32.47
    n-hexyl acetate 8.26
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 26.04
    sec-butyl acetate 4.06
    tert-butyl acetate 6.27
    decalin 0.1
    glycerin 72.69
    diglyme 50.1
    acrylic acid 48.42
    isopropyl myristate 1.56
    n-butyric acid 40.27
    acetyl acetate 13.95
    di(2-ethylhexyl) phthalate 4.03
    ethyl propionate 8.12
    nitromethane 189.0
    1,2-diethoxyethane 8.6
    benzonitrile 7.17
    trioctyl phosphate 2.55
    1-bromopropane 6.84
    gamma-valerolactone 215.89
    n-decanol 1.76
    triethyl phosphate 2.66
    4-methyl-2-pentanol 2.52
    propionitrile 10.91
    vinylene carbonate 40.06
    1,1,2-trichlorotrifluoroethane 121.95
    DMS 10.03
    cumene 0.67
    2-octanol 2.13
    2-hexanone 10.98
    octyl acetate 3.25
    limonene 0.69
    1,2-dimethoxyethane 65.89
    ethyl orthosilicate 2.37
    tributyl phosphate 2.41
    diacetone alcohol 19.19
    N,N-dimethylaniline 4.73
    acrylonitrile 22.34
    aniline 8.98
    1,3-propanediol 65.83
    bromobenzene 4.27
    dibromomethane 22.5
    1,1,2,2-tetrachloroethane 46.1
    2-methyl-cyclohexyl acetate 4.21
    tetrabutyl urea 4.3
    diisobutyl methanol 0.84
    2-phenylethanol 9.68
    styrene 1.61
    dioctyl adipate 4.15
    dimethyl sulfate 53.72
    ethyl butyrate 4.43
    methyl lactate 37.53
    butyl lactate 10.29
    diethyl carbonate 2.99
    propanediol butyl ether 27.44
    triethyl orthoformate 3.68
    p-tert-butyltoluene 0.46
    methyl 4-tert-butylbenzoate 10.45
    morpholine 98.6
    tert-butylamine 2.36
    n-dodecanol 0.95
    dimethoxymethane 127.25
    ethylene carbonate 27.02
    cyrene 34.64
    2-ethoxyethyl acetate 17.75
    2-ethylhexyl acetate 3.09
    1,2,4-trichlorobenzene 9.02
    4-methylpyridine 23.5
    dibutyl ether 1.72
    2,6-dimethyl-4-heptanol 0.84
    DEF 34.04
    dimethyl isosorbide 26.6
    tetrachloroethylene 25.05
    eugenol 14.82
    triacetin 12.27
    span 80 15.33
    1,4-butanediol 23.42
    1,1-dichloroethane 17.41
    2-methyl-1-pentanol 6.32
    methyl formate 87.92
    2-methyl-1-butanol 9.2
    n-decane 0.1
    butyronitrile 8.3
    3,7-dimethyl-1-octanol 1.96
    1-chlorooctane 0.76
    1-chlorotetradecane 0.2
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.08
    cyclooctane 0.05
    cyclopentanol 19.14
    tetrahydropyran 24.38
    tert-amyl methyl ether 3.94
    2,5,8-trioxanonane 26.96
    1-hexene 1.06
    2-isopropoxyethanol 28.61
    2,2,2-trifluoroethanol 45.73
    methyl butyrate 11.51

    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