Benzoic acid, 2,4-dihydroxy-, (6R,13R)-7,13-dihydro-3-hydroxy-10-(6-hydroxy-2-benzofuranyl)-6-methyl-7-oxo-6,13-methano-6H-benzofuro[3,2-d][1]benzoxocin-8-yl ester, rel-(+)-

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  • Identifiers

    CAS number
    101365-03-1

    Molecular formula
    C34H22O10

    SMILES
    C[C@]12C[C@H](C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 49.97%
    Phenolic 43.58%
    Fruity 29.48%
    Sweet 24.76%
    Balsamic 24.61%
    Vanilla 23.7%
    Burnt 23.16%
    Spicy 21.38%
    Bitter 20.89%
    Powdery 20.67%

     

    Flavor
    Bitter 97.5%
    Odorless 23.66%
    Bland 23.21%
    Sweet-like 19.44%
    Cedarleaf 19.16%
    Parsley 18.31%
    Lovage 18.15%
    Very strong 18.02%
    Indole 17.91%
    Nitrile 17.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    8.52 (weak base)

    Molecular weight
    590.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2183°C

    Flash point

    • 328.8 ˚C est.

  • Synonyms

    • 101365-03-1
    • Benzoic acid, 2,4-dihydroxy-, (6R,13R)-7,13-dihydro-3-hydroxy-10-(6-hydroxy-2-benzofuranyl)-6-methyl-7-oxo-6,13-methano-6H-benzofuro[3,2-d][1]benzoxocin-8-yl ester, rel-(+)-
    • ((1R,12R)-16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo(10.7.1.02,10.04,9.014,19)icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl) 2,4-dihydroxybenzoate
    • [(1R,12R)-16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate
    • Benzoic acid, 2,4-dihydroxy-, (6R,13R)-7,13-dihydro-3-hydroxy-10-(6-hydroxy-2-benzofuranyl)-6-methyl-7-oxo-6,13-methano-6H-benzofuro(3,2-d)(1)benzoxocin-8-yl ester, rel-(+)-
    • RefChem:326557
    • DTXSID701099023
    • 101365-03-1

  • Applications

    Benzoic acid, 2,4-dihydroxy-, (6R,13R)-7,13-dihydro-3-hydroxy-10-(6-hydroxy-2-benzofuranyl)-6-methyl-7-oxo-6,13-methano-6H-benzofuro[3,2-d][1]benzoxocin-8-yl ester, rel-(+)- (CAS 101365-03-1) is primarily used in chemical synthesis as a chiral building block and intermediate for constructing complex polycyclic frameworks in medicinal chemistry. It is commonly evaluated as a precursor in the development of bioactive molecules, including pharmaceutical and agrochemical leads. In niche fragrance chemistry, this benzoate ester may be explored as a specialty fragrance ingredient or fixative. In research and development settings, it provides a scaffold for natural product–type derivatives and for structure–activity relationship studies and for exploring asymmetric transformations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.84
    methanol 1.33
    isopropanol 0.46
    water 0.0
    ethyl acetate 0.7
    n-propanol 0.96
    acetone 2.03
    n-butanol 0.62
    acetonitrile 0.37
    DMF 22.41
    toluene 0.07
    isobutanol 0.42
    1,4-dioxane 5.65
    methyl acetate 1.62
    THF 11.92
    2-butanone 3.46
    n-pentanol 0.43
    sec-butanol 0.54
    n-hexane 0.0
    ethylene glycol 1.42
    NMP 13.14
    cyclohexane 0.0
    DMSO 22.89
    n-butyl acetate 0.45
    n-octanol 0.41
    chloroform 0.62
    n-propyl acetate 0.7
    acetic acid 4.58
    dichloromethane 0.51
    cyclohexanone 3.67
    propylene glycol 2.21
    isopropyl acetate 0.41
    DMAc 24.29
    2-ethoxyethanol 6.76
    isopentanol 0.35
    n-heptane 0.0
    ethyl formate 1.5
    1,2-dichloroethane 0.33
    n-hexanol 0.13
    2-methoxyethanol 16.61
    isobutyl acetate 0.3
    tetrachloromethane 0.02
    n-pentyl acetate 0.88
    transcutol 12.82
    n-heptanol 0.28
    ethylbenzene 0.03
    MIBK 0.42
    2-propoxyethanol 5.02
    tert-butanol 0.24
    MTBE 0.2
    2-butoxyethanol 3.99
    propionic acid 2.42
    o-xylene 0.04
    formic acid 3.51
    diethyl ether 0.24
    m-xylene 0.03
    p-xylene 0.04
    chlorobenzene 0.09
    dimethyl carbonate 1.64
    n-octane 0.0
    formamide 4.82
    cyclopentanone 7.87
    2-pentanone 1.25
    anisole 0.43
    cyclopentyl methyl ether 0.6
    gamma-butyrolactone 8.93
    1-methoxy-2-propanol 9.2
    pyridine 3.28
    3-pentanone 0.83
    furfural 8.47
    n-dodecane 0.01
    diethylene glycol 5.06
    diisopropyl ether 0.03
    tert-amyl alcohol 0.35
    acetylacetone 2.39
    n-hexadecane 0.01
    acetophenone 0.78
    methyl propionate 1.67
    isopentyl acetate 0.34
    trichloroethylene 1.58
    n-nonanol 0.48
    cyclohexanol 0.34
    benzyl alcohol 0.84
    2-ethylhexanol 0.08
    isooctanol 0.19
    dipropyl ether 0.24
    1,2-dichlorobenzene 0.08
    ethyl lactate 1.37
    propylene carbonate 1.87
    n-methylformamide 7.27
    2-pentanol 0.2
    n-pentane 0.0
    1-propoxy-2-propanol 2.83
    1-methoxy-2-propyl acetate 1.75
    2-(2-methoxypropoxy) propanol 4.73
    mesitylene 0.01
    ε-caprolactone 4.03
    p-cymene 0.02
    epichlorohydrin 8.94
    1,1,1-trichloroethane 0.11
    2-aminoethanol 2.09
    morpholine-4-carbaldehyde 22.32
    sulfolane 16.82
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.63
    n-hexyl acetate 1.05
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.57
    sec-butyl acetate 0.32
    tert-butyl acetate 0.4
    decalin 0.0
    glycerin 8.69
    diglyme 11.14
    acrylic acid 3.81
    isopropyl myristate 0.37
    n-butyric acid 1.99
    acetyl acetate 0.49
    di(2-ethylhexyl) phthalate 0.67
    ethyl propionate 0.62
    nitromethane 10.23
    1,2-diethoxyethane 1.67
    benzonitrile 0.42
    trioctyl phosphate 0.42
    1-bromopropane 0.1
    gamma-valerolactone 36.21
    n-decanol 0.31
    triethyl phosphate 0.29
    4-methyl-2-pentanol 0.09
    propionitrile 0.55
    vinylene carbonate 2.3
    1,1,2-trichlorotrifluoroethane 14.74
    DMS 0.98
    cumene 0.02
    2-octanol 0.19
    2-hexanone 0.95
    octyl acetate 0.66
    limonene 0.03
    1,2-dimethoxyethane 9.89
    ethyl orthosilicate 0.25
    tributyl phosphate 0.44
    diacetone alcohol 1.88
    N,N-dimethylaniline 0.23
    acrylonitrile 1.47
    aniline 0.38
    1,3-propanediol 3.92
    bromobenzene 0.06
    dibromomethane 0.14
    1,1,2,2-tetrachloroethane 1.31
    2-methyl-cyclohexyl acetate 0.33
    tetrabutyl urea 1.07
    diisobutyl methanol 0.05
    2-phenylethanol 0.4
    styrene 0.04
    dioctyl adipate 1.04
    dimethyl sulfate 3.49
    ethyl butyrate 0.5
    methyl lactate 4.08
    butyl lactate 1.83
    diethyl carbonate 0.32
    propanediol butyl ether 4.88
    triethyl orthoformate 0.64
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.15
    morpholine 8.0
    tert-butylamine 0.04
    n-dodecanol 0.19
    dimethoxymethane 6.86
    ethylene carbonate 1.52
    cyrene 5.04
    2-ethoxyethyl acetate 2.67
    2-ethylhexyl acetate 0.25
    1,2,4-trichlorobenzene 0.21
    4-methylpyridine 1.25
    dibutyl ether 0.39
    2,6-dimethyl-4-heptanol 0.05
    DEF 2.67
    dimethyl isosorbide 5.12
    tetrachloroethylene 0.49
    eugenol 1.92
    triacetin 2.33
    span 80 3.55
    1,4-butanediol 1.19
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 0.27
    methyl formate 5.45
    2-methyl-1-butanol 0.46
    n-decane 0.01
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.06
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.73
    tetrahydropyran 1.23
    tert-amyl methyl ether 0.23
    2,5,8-trioxanonane 7.48
    1-hexene 0.02
    2-isopropoxyethanol 2.63
    2,2,2-trifluoroethanol 1.42
    methyl butyrate 1.19

    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