Cyathusal B

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  • Identifiers

    CAS number
    943632-91-5

    Molecular formula
    C17H14O8

    SMILES
    C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)O)C=O)OC)O)O)C(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 47.3%
    Spicy 34.02%
    Phenolic 32.53%
    Vanilla 28.45%
    Burnt 27.69%
    Caramellic 23.87%
    Sweet 23.65%
    Milky 22.8%
    Smoky 21.12%
    Balsamic 20.77%

     

    Flavor
    Bitter 75.76%
    Odorless 26.21%
    Bland 20.2%
    Parsley 20.17%
    Lovage 19.85%
    Sweet-like 19.5%
    Cedarleaf 19.49%
    Leaves 19.01%
    Ham 19.01%
    Ethyl benzoate 18.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.92 (neutral)

    Molecular weight
    346.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1484°C

    Flash point

    • 284.06 ˚C est.

  • Synonyms

    • cyathusal B
    • 5SUP568U6Z
    • 943632-91-5
    • 1H,6H-Pyrano(4,3-C)(2)benzopyran-7-carboxaldehyde, 6,9,10-trihydroxy-8-methoxy-1-oxo-3-(1E)-1-propen-1-yl-
    • CHEBI:65703
    • 6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde
    • 6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
    • 6,9,10-trihydroxy-8-methoxy-1-oxo-3-((1E)-prop-1-en-1-yl)-1H,6H-pyrano(4,3-c)isochromene-7-carbaldehyde
    • 6,9,10-trihydroxy-8-methoxy-1-oxo-3-((E)-prop-1-enyl)-6H-pyrano(4,3-c)isochromene-7-carbaldehyde
    • RefChem:129155
    • (+/-)-Cyathusal B
    • Cyathusal B, (+/-)-
    • Cyathusal B [INCI]
    • UNII-5SUP568U6Z
    • CHEMBL228300
    • Q27134186
    • 943632-91-5

  • Applications

    Cyathusal B (CAS 943632-91-5) is viewed primarily as an intermediate in organic synthesis and as a scaffold for developing derivatives in pharmaceutical research. It is also evaluated as a building block for polymer systems and for coatings or inks in industrial applications. In addition, it may be used as a solvent or processing aid in niche applications and can serve as a research chemical for analytical development and exploration of new chemical space; any use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.6
    methanol 0.58
    isopropanol 0.56
    water 0.02
    ethyl acetate 2.43
    n-propanol 0.76
    acetone 2.46
    n-butanol 0.6
    acetonitrile 1.93
    DMF 13.63
    toluene 0.43
    isobutanol 0.5
    1,4-dioxane 5.05
    methyl acetate 3.7
    THF 11.87
    2-butanone 3.15
    n-pentanol 0.56
    sec-butanol 0.58
    n-hexane 0.04
    ethylene glycol 1.73
    NMP 36.5
    cyclohexane 0.07
    DMSO 31.81
    n-butyl acetate 2.48
    n-octanol 0.77
    chloroform 1.06
    n-propyl acetate 2.38
    acetic acid 5.41
    dichloromethane 1.75
    cyclohexanone 6.52
    propylene glycol 0.72
    isopropyl acetate 1.61
    DMAc 27.91
    2-ethoxyethanol 4.2
    isopentanol 0.65
    n-heptane 0.07
    ethyl formate 1.66
    1,2-dichloroethane 2.08
    n-hexanol 0.74
    2-methoxyethanol 7.83
    isobutyl acetate 1.22
    tetrachloromethane 0.27
    n-pentyl acetate 2.07
    transcutol 5.24
    n-heptanol 0.94
    ethylbenzene 0.37
    MIBK 1.3
    2-propoxyethanol 6.96
    tert-butanol 0.99
    MTBE 0.62
    2-butoxyethanol 4.36
    propionic acid 2.6
    o-xylene 0.55
    formic acid 5.76
    diethyl ether 0.91
    m-xylene 0.38
    p-xylene 0.53
    chlorobenzene 0.55
    dimethyl carbonate 5.59
    n-octane 0.05
    formamide 8.78
    cyclopentanone 11.32
    2-pentanone 1.76
    anisole 1.23
    cyclopentyl methyl ether 2.67
    gamma-butyrolactone 16.24
    1-methoxy-2-propanol 4.46
    pyridine 4.55
    3-pentanone 2.22
    furfural 9.85
    n-dodecane 0.07
    diethylene glycol 8.74
    diisopropyl ether 0.29
    tert-amyl alcohol 0.88
    acetylacetone 4.33
    n-hexadecane 0.08
    acetophenone 2.58
    methyl propionate 4.06
    isopentyl acetate 2.39
    trichloroethylene 3.62
    n-nonanol 0.94
    cyclohexanol 1.14
    benzyl alcohol 1.48
    2-ethylhexanol 0.8
    isooctanol 0.82
    dipropyl ether 1.31
    1,2-dichlorobenzene 0.85
    ethyl lactate 2.51
    propylene carbonate 4.62
    n-methylformamide 5.22
    2-pentanol 0.4
    n-pentane 0.03
    1-propoxy-2-propanol 3.91
    1-methoxy-2-propyl acetate 4.86
    2-(2-methoxypropoxy) propanol 4.62
    mesitylene 0.29
    ε-caprolactone 7.01
    p-cymene 0.58
    epichlorohydrin 10.97
    1,1,1-trichloroethane 0.99
    2-aminoethanol 1.57
    morpholine-4-carbaldehyde 20.49
    sulfolane 34.63
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.05
    n-hexyl acetate 2.15
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.91
    sec-butyl acetate 1.43
    tert-butyl acetate 2.06
    decalin 0.07
    glycerin 4.51
    diglyme 9.87
    acrylic acid 4.32
    isopropyl myristate 1.19
    n-butyric acid 1.87
    acetyl acetate 2.5
    di(2-ethylhexyl) phthalate 1.9
    ethyl propionate 2.73
    nitromethane 14.76
    1,2-diethoxyethane 2.22
    benzonitrile 1.83
    trioctyl phosphate 1.59
    1-bromopropane 0.66
    gamma-valerolactone 16.46
    n-decanol 0.74
    triethyl phosphate 2.83
    4-methyl-2-pentanol 0.36
    propionitrile 1.83
    vinylene carbonate 4.38
    1,1,2-trichlorotrifluoroethane 13.7
    DMS 4.31
    cumene 0.31
    2-octanol 0.58
    2-hexanone 2.12
    octyl acetate 1.73
    limonene 0.71
    1,2-dimethoxyethane 7.61
    ethyl orthosilicate 2.25
    tributyl phosphate 1.6
    diacetone alcohol 4.05
    N,N-dimethylaniline 1.31
    acrylonitrile 3.5
    aniline 1.36
    1,3-propanediol 2.25
    bromobenzene 0.47
    dibromomethane 0.89
    1,1,2,2-tetrachloroethane 3.03
    2-methyl-cyclohexyl acetate 2.84
    tetrabutyl urea 3.09
    diisobutyl methanol 0.57
    2-phenylethanol 2.26
    styrene 0.38
    dioctyl adipate 2.3
    dimethyl sulfate 15.19
    ethyl butyrate 2.33
    methyl lactate 4.44
    butyl lactate 2.09
    diethyl carbonate 2.33
    propanediol butyl ether 2.38
    triethyl orthoformate 2.53
    p-tert-butyltoluene 0.48
    methyl 4-tert-butylbenzoate 3.92
    morpholine 6.62
    tert-butylamine 0.35
    n-dodecanol 0.58
    dimethoxymethane 7.64
    ethylene carbonate 3.91
    cyrene 7.97
    2-ethoxyethyl acetate 3.6
    2-ethylhexyl acetate 2.11
    1,2,4-trichlorobenzene 1.63
    4-methylpyridine 2.82
    dibutyl ether 0.85
    2,6-dimethyl-4-heptanol 0.57
    DEF 5.09
    dimethyl isosorbide 10.07
    tetrachloroethylene 2.42
    eugenol 4.36
    triacetin 3.81
    span 80 3.11
    1,4-butanediol 0.98
    1,1-dichloroethane 0.74
    2-methyl-1-pentanol 0.66
    methyl formate 4.57
    2-methyl-1-butanol 0.62
    n-decane 0.1
    butyronitrile 1.05
    3,7-dimethyl-1-octanol 0.71
    1-chlorooctane 0.4
    1-chlorotetradecane 0.24
    n-nonane 0.07
    undecane 0.08
    tert-butylcyclohexane 0.05
    cyclooctane 0.04
    cyclopentanol 1.8
    tetrahydropyran 2.29
    tert-amyl methyl ether 0.88
    2,5,8-trioxanonane 8.23
    1-hexene 0.18
    2-isopropoxyethanol 2.79
    2,2,2-trifluoroethanol 4.28
    methyl butyrate 3.02

    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