(2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-YL]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

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  • Identifiers

    CAS number
    115939-25-8

    Molecular formula
    C36H30O16

    SMILES
    C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.6%
    Savory 23.96%
    Balsamic 22.64%
    Phenolic 21.61%
    Milky 21.53%
    Vanilla 20.8%
    Burnt 20.62%
    Spicy 16.41%
    Bitter 16.33%
    Dairy 15.93%

     

    Flavor
    Bitter 81.59%
    Odorless 53.34%
    Bland 38.01%
    Very mild 27.04%
    Sweet-like 24.2%
    Mild 24.0%
    Nitrile 18.93%
    Cedarleaf 18.75%
    Parsley 18.67%
    Lovage 18.58%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.26 (weak base)

    Molecular weight
    718.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1650°C

    Flash point

    • 321.22 ˚C est.

  • Synonyms

    • 115939-25-8
    • Salvianolic-acid-B
    • Salvianic acid B
    • MFCD07779133
    • (R)-2-(((2R,3R)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
    • C36H30O16
    • Danshensuan B
    • 1607436-77-0
    • (2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]CARBONYL}-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-4-YL]PROP-2-ENOYL]OXY}-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID
    • CHEMBL3747259
    • SCHEMBL31426471
    • SNKFFCBZYFGCQN-PDVBOLEISA-N
    • 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-
    • MFCD23115783
    • AKOS015920258
    • FS09426
    • (R)-2-(((2R,3R)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic aci
    • AS-56980
    • 939S258
    • BRD-K18898553-001-01-1
    • (2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
    • 115939-25-8

  • Applications

    For the chemical (2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-YL]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid, CAS 115939-25-8, typical applications include serving as an intermediate in pharmaceutical and biochemical research, acting as an antioxidant and stabilizer in polymer formulations, coatings, and inks, functioning as a cosmetic/personal care ingredient with antioxidant and chelating properties, being used as an additive or stabilizer in coatings, adhesives, and plastics manufacturing, and serving as a precursor or building block in specialty chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 120.28
    methanol 101.6
    isopropanol 85.86
    water 1.81
    ethyl acetate 54.27
    n-propanol 71.64
    acetone 482.28
    n-butanol 32.51
    acetonitrile 51.62
    DMF 725.69
    toluene 4.14
    isobutanol 23.41
    1,4-dioxane 300.59
    methyl acetate 107.27
    THF 932.27
    2-butanone 184.79
    n-pentanol 18.73
    sec-butanol 44.55
    n-hexane 0.24
    ethylene glycol 100.01
    NMP 276.39
    cyclohexane 0.59
    DMSO 1877.4
    n-butyl acetate 10.14
    n-octanol 14.01
    chloroform 13.47
    n-propyl acetate 20.32
    acetic acid 343.09
    dichloromethane 16.92
    cyclohexanone 91.13
    propylene glycol 117.6
    isopropyl acetate 27.3
    DMAc 567.72
    2-ethoxyethanol 257.66
    isopentanol 13.3
    n-heptane 0.35
    ethyl formate 56.97
    1,2-dichloroethane 19.33
    n-hexanol 6.36
    2-methoxyethanol 559.24
    isobutyl acetate 4.74
    tetrachloromethane 1.23
    n-pentyl acetate 16.52
    transcutol 192.95
    n-heptanol 8.98
    ethylbenzene 1.25
    MIBK 17.78
    2-propoxyethanol 104.71
    tert-butanol 53.72
    MTBE 28.1
    2-butoxyethanol 60.78
    propionic acid 81.13
    o-xylene 1.91
    formic acid 218.04
    diethyl ether 43.29
    m-xylene 1.37
    p-xylene 1.43
    chlorobenzene 2.66
    dimethyl carbonate 66.72
    n-octane 0.36
    formamide 348.1
    cyclopentanone 310.53
    2-pentanone 84.31
    anisole 13.42
    cyclopentyl methyl ether 49.84
    gamma-butyrolactone 287.4
    1-methoxy-2-propanol 317.34
    pyridine 99.83
    3-pentanone 44.2
    furfural 123.04
    n-dodecane 0.37
    diethylene glycol 111.13
    diisopropyl ether 3.76
    tert-amyl alcohol 29.88
    acetylacetone 160.45
    n-hexadecane 0.43
    acetophenone 14.38
    methyl propionate 72.78
    isopentyl acetate 5.06
    trichloroethylene 31.22
    n-nonanol 14.15
    cyclohexanol 17.51
    benzyl alcohol 16.75
    2-ethylhexanol 1.92
    isooctanol 4.66
    dipropyl ether 13.57
    1,2-dichlorobenzene 1.45
    ethyl lactate 18.7
    propylene carbonate 38.78
    n-methylformamide 278.26
    2-pentanol 16.39
    n-pentane 0.46
    1-propoxy-2-propanol 53.77
    1-methoxy-2-propyl acetate 27.36
    2-(2-methoxypropoxy) propanol 38.19
    mesitylene 0.62
    ε-caprolactone 75.03
    p-cymene 0.47
    epichlorohydrin 252.34
    1,1,1-trichloroethane 6.54
    2-aminoethanol 116.14
    morpholine-4-carbaldehyde 365.63
    sulfolane 370.31
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 130.33
    n-hexyl acetate 18.99
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 83.87
    sec-butyl acetate 8.47
    tert-butyl acetate 21.82
    decalin 0.11
    glycerin 214.7
    diglyme 161.82
    acrylic acid 92.79
    isopropyl myristate 6.86
    n-butyric acid 57.46
    acetyl acetate 27.53
    di(2-ethylhexyl) phthalate 3.73
    ethyl propionate 17.02
    nitromethane 661.36
    1,2-diethoxyethane 49.5
    benzonitrile 6.68
    trioctyl phosphate 4.58
    1-bromopropane 6.58
    gamma-valerolactone 575.57
    n-decanol 9.73
    triethyl phosphate 3.0
    4-methyl-2-pentanol 4.22
    propionitrile 22.11
    vinylene carbonate 30.33
    1,1,2-trichlorotrifluoroethane 139.92
    DMS 15.11
    cumene 0.52
    2-octanol 6.98
    2-hexanone 27.62
    octyl acetate 12.8
    limonene 0.89
    1,2-dimethoxyethane 265.99
    ethyl orthosilicate 3.13
    tributyl phosphate 3.77
    diacetone alcohol 63.2
    N,N-dimethylaniline 6.31
    acrylonitrile 36.62
    aniline 16.12
    1,3-propanediol 168.55
    bromobenzene 1.56
    dibromomethane 7.23
    1,1,2,2-tetrachloroethane 27.76
    2-methyl-cyclohexyl acetate 3.61
    tetrabutyl urea 11.89
    diisobutyl methanol 1.29
    2-phenylethanol 6.78
    styrene 1.81
    dioctyl adipate 11.51
    dimethyl sulfate 97.7
    ethyl butyrate 9.02
    methyl lactate 80.04
    butyl lactate 16.02
    diethyl carbonate 4.37
    propanediol butyl ether 59.23
    triethyl orthoformate 8.0
    p-tert-butyltoluene 0.52
    methyl 4-tert-butylbenzoate 12.36
    morpholine 356.68
    tert-butylamine 10.46
    n-dodecanol 6.68
    dimethoxymethane 381.52
    ethylene carbonate 28.23
    cyrene 42.7
    2-ethoxyethyl acetate 41.08
    2-ethylhexyl acetate 3.01
    1,2,4-trichlorobenzene 3.08
    4-methylpyridine 39.89
    dibutyl ether 13.1
    2,6-dimethyl-4-heptanol 1.29
    DEF 91.89
    dimethyl isosorbide 33.97
    tetrachloroethylene 12.29
    eugenol 12.14
    triacetin 22.72
    span 80 34.75
    1,4-butanediol 55.26
    1,1-dichloroethane 14.76
    2-methyl-1-pentanol 6.77
    methyl formate 231.13
    2-methyl-1-butanol 13.49
    n-decane 0.69
    butyronitrile 17.05
    3,7-dimethyl-1-octanol 4.53
    1-chlorooctane 2.85
    1-chlorotetradecane 1.13
    n-nonane 0.57
    undecane 0.49
    tert-butylcyclohexane 0.06
    cyclooctane 0.19
    cyclopentanol 58.26
    tetrahydropyran 107.99
    tert-amyl methyl ether 17.29
    2,5,8-trioxanonane 103.68
    1-hexene 1.55
    2-isopropoxyethanol 92.69
    2,2,2-trifluoroethanol 94.94
    methyl butyrate 24.15

    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