Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-27-yl ester

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  • Identifiers

    CAS number
    147103-19-3

    Molecular formula
    C44H32O22

    SMILES
    C1C2C(OC3=C1C(=CC(=C3C4C(C(C5=CC(=C(C(=C5OC6=CC(=CC(=C6O)O)C(=O)O2)O)O)O)OC7=CC(=CC(=C47)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.61%
    Phenolic 44.34%
    Burnt 27.85%
    Smoky 20.9%
    Spicy 18.51%
    Balsamic 16.94%
    Savory 16.68%
    Medicinal 16.51%
    Vanilla 13.86%
    Bitter 13.05%

     

    Flavor
    Bitter 93.79%
    Bland 29.23%
    Odorless 27.89%
    Sweet-like 22.91%
    Cedarleaf 19.95%
    Parsley 19.02%
    Eugenol 18.97%
    Lovage 18.89%
    Nitrile 18.58%
    Rotten 18.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    14.51 (strong base)

    Molecular weight
    912.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6743°C

    Flash point

    • 208.2 ˚C est.

  • Synonyms

    • 147103-19-3
    • Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester
    • Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-27-yl ester
    • RefChem:326980
    • Samarangenin B
    • SCHEMBL30960131
    • DTXSID301098035
    • 147103-19-3

  • Applications

    Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-27-yl ester; CAS number: 147103-19-3 is a highly functionalized benzoate ester that is primarily used as an advanced building block in organic synthesis. Its densely functionalized polyhydroxylated structure and macrocyclic ether framework enable several practical applications, including (1) as a multifunctional monomer or crosslinking/functional additive in polymers and plastics, (2) as a stabilizing or chelating component in coatings and inks and as a potential ligand in catalytic or sensor formulations, (3) as a molecular host or functional additive in electronics and optoelectronics, and (4) as an intermediate in pharmaceutical research for the synthesis of complex polyphenolic analogs; use should be evaluated within relevant regulatory and formulation guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.66
    methanol 3.78
    isopropanol 1.25
    water 0.12
    ethyl acetate 2.26
    n-propanol 2.07
    acetone 2.5
    n-butanol 0.95
    acetonitrile 0.91
    DMF 65.74
    toluene 0.23
    isobutanol 0.64
    1,4-dioxane 10.2
    methyl acetate 3.62
    THF 18.61
    2-butanone 2.94
    n-pentanol 0.42
    sec-butanol 1.11
    n-hexane 0.01
    ethylene glycol 11.66
    NMP 42.56
    cyclohexane 0.01
    DMSO 40.88
    n-butyl acetate 0.73
    n-octanol 0.91
    chloroform 0.45
    n-propyl acetate 0.91
    acetic acid 20.15
    dichloromethane 0.49
    cyclohexanone 1.96
    propylene glycol 14.16
    isopropyl acetate 1.16
    DMAc 55.7
    2-ethoxyethanol 21.7
    isopentanol 0.4
    n-heptane 0.02
    ethyl formate 2.51
    1,2-dichloroethane 0.4
    n-hexanol 0.26
    2-methoxyethanol 66.45
    isobutyl acetate 0.26
    tetrachloromethane 0.05
    n-pentyl acetate 1.44
    transcutol 27.87
    n-heptanol 0.79
    ethylbenzene 0.07
    MIBK 0.47
    2-propoxyethanol 14.11
    tert-butanol 0.79
    MTBE 0.62
    2-butoxyethanol 9.47
    propionic acid 6.03
    o-xylene 0.14
    formic acid 30.77
    diethyl ether 0.97
    m-xylene 0.12
    p-xylene 0.06
    chlorobenzene 0.08
    dimethyl carbonate 7.72
    n-octane 0.02
    formamide 31.35
    cyclopentanone 7.23
    2-pentanone 1.5
    anisole 0.69
    cyclopentyl methyl ether 2.01
    gamma-butyrolactone 17.29
    1-methoxy-2-propanol 39.7
    pyridine 4.15
    3-pentanone 1.17
    furfural 13.82
    n-dodecane 0.02
    diethylene glycol 20.42
    diisopropyl ether 0.13
    tert-amyl alcohol 0.83
    acetylacetone 4.75
    n-hexadecane 0.02
    acetophenone 0.9
    methyl propionate 4.95
    isopentyl acetate 0.45
    trichloroethylene 1.12
    n-nonanol 0.98
    cyclohexanol 0.54
    benzyl alcohol 1.02
    2-ethylhexanol 0.16
    isooctanol 0.46
    dipropyl ether 0.92
    1,2-dichlorobenzene 0.09
    ethyl lactate 3.36
    propylene carbonate 3.47
    n-methylformamide 23.33
    2-pentanol 0.49
    n-pentane 0.01
    1-propoxy-2-propanol 8.91
    1-methoxy-2-propyl acetate 5.06
    2-(2-methoxypropoxy) propanol 6.94
    mesitylene 0.05
    ε-caprolactone 4.26
    p-cymene 0.07
    epichlorohydrin 9.84
    1,1,1-trichloroethane 0.12
    2-aminoethanol 11.78
    morpholine-4-carbaldehyde 65.24
    sulfolane 25.52
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.88
    n-hexyl acetate 1.5
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 11.66
    sec-butyl acetate 0.45
    tert-butyl acetate 1.13
    decalin 0.01
    glycerin 58.81
    diglyme 22.28
    acrylic acid 10.62
    isopropyl myristate 0.46
    n-butyric acid 3.71
    acetyl acetate 1.63
    di(2-ethylhexyl) phthalate 0.59
    ethyl propionate 1.24
    nitromethane 34.19
    1,2-diethoxyethane 3.39
    benzonitrile 0.37
    trioctyl phosphate 0.55
    1-bromopropane 0.13
    gamma-valerolactone 43.24
    n-decanol 0.61
    triethyl phosphate 0.61
    4-methyl-2-pentanol 0.19
    propionitrile 0.78
    vinylene carbonate 3.65
    1,1,2-trichlorotrifluoroethane 26.75
    DMS 2.43
    cumene 0.03
    2-octanol 0.5
    2-hexanone 0.53
    octyl acetate 0.95
    limonene 0.09
    1,2-dimethoxyethane 16.94
    ethyl orthosilicate 0.59
    tributyl phosphate 0.45
    diacetone alcohol 4.78
    N,N-dimethylaniline 0.58
    acrylonitrile 2.12
    aniline 0.89
    1,3-propanediol 12.76
    bromobenzene 0.06
    dibromomethane 0.16
    1,1,2,2-tetrachloroethane 1.0
    2-methyl-cyclohexyl acetate 0.42
    tetrabutyl urea 1.12
    diisobutyl methanol 0.13
    2-phenylethanol 0.62
    styrene 0.08
    dioctyl adipate 1.1
    dimethyl sulfate 16.13
    ethyl butyrate 0.88
    methyl lactate 16.66
    butyl lactate 3.3
    diethyl carbonate 0.66
    propanediol butyl ether 11.31
    triethyl orthoformate 1.3
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 2.53
    morpholine 18.65
    tert-butylamine 0.19
    n-dodecanol 0.36
    dimethoxymethane 28.64
    ethylene carbonate 2.42
    cyrene 7.69
    2-ethoxyethyl acetate 4.93
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.21
    4-methylpyridine 1.69
    dibutyl ether 0.63
    2,6-dimethyl-4-heptanol 0.13
    DEF 5.82
    dimethyl isosorbide 8.22
    tetrachloroethylene 0.58
    eugenol 3.05
    triacetin 4.32
    span 80 6.39
    1,4-butanediol 2.74
    1,1-dichloroethane 0.19
    2-methyl-1-pentanol 0.21
    methyl formate 15.88
    2-methyl-1-butanol 0.52
    n-decane 0.03
    butyronitrile 0.43
    3,7-dimethyl-1-octanol 0.34
    1-chlorooctane 0.14
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.52
    tetrahydropyran 1.89
    tert-amyl methyl ether 0.75
    2,5,8-trioxanonane 13.8
    1-hexene 0.03
    2-isopropoxyethanol 6.4
    2,2,2-trifluoroethanol 7.82
    methyl butyrate 1.45

    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