Cyathusal A

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  • Identifiers

    CAS number
    943632-90-4

    Molecular formula
    C17H14O7

    SMILES
    C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Spicy 39.06%
    Odorless 35.93%
    Phenolic 32.55%
    Burnt 31.06%
    Fruity 29.59%
    Vanilla 28.83%
    Caramellic 28.24%
    Sweet 26.52%
    Dry 22.19%
    Roasted 21.56%

     

    Flavor
    Bitter 72.95%
    Odorless 22.47%
    Parsley 20.4%
    Lovage 20.02%
    Cedarleaf 19.3%
    Leaves 19.1%
    Ham 19.09%
    Eugenol 18.96%
    Fenugreek 18.91%
    Seedy 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.06 (weak base)

    Molecular weight
    330.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1335°C

    Flash point

    • 268.65 ˚C est.

  • Synonyms

    • cyathusal A
    • V5JT94K55J
    • 943632-90-4
    • 1H,6H-Pyrano(4,3-C)(2)benzopyran-7-carboxaldehyde, 9,10-dihydroxy-8-methoxy-1-oxo-3-(1E)-1-propen-1-yl-
    • CHEBI:65702
    • DTXSID10241442
    • 9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde
    • 9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
    • 9,10-dihydroxy-8-methoxy-1-oxo-3-((1E)-prop-1-en-1-yl)-1H,6H-pyrano(4,3-c)isochromene-7-carbaldehyde
    • 9,10-dihydroxy-8-methoxy-1-oxo-3-((E)-prop-1-enyl)-6H-pyrano(4,3-c)isochromene-7-carbaldehyde
    • RefChem:129154
    • DTXCID10163933
    • Cyathusal A [INCI]
    • UNII-V5JT94K55J
    • CHEMBL375925
    • Q27134185
    • 9,10-Dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c][2]benzopyran-7-carbaldehyde
    • 943632-90-4

  • Applications

    Cyathusal A (CAS 943632-90-4) is a complex natural product primarily of interest as a research chemical. In pharmaceutical and chemical manufacturing contexts, it is often used as a synthetic intermediate or structural scaffold in medicinal chemistry, providing a framework for designing biologically active analogs. It can also serve as a chiral building block for asymmetric synthesis and has potential as a lead compound in exploratory pharmaceutical and agrochemical programs. Additionally, it may be evaluated for specialized applications in coatings and polymer research as a reagent or building block for advanced formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.41
    methanol 0.44
    isopropanol 0.48
    water 0.0
    ethyl acetate 3.36
    n-propanol 0.55
    acetone 4.04
    n-butanol 0.59
    acetonitrile 2.28
    DMF 9.94
    toluene 0.71
    isobutanol 0.52
    1,4-dioxane 4.66
    methyl acetate 4.31
    THF 13.62
    2-butanone 4.39
    n-pentanol 0.61
    sec-butanol 0.52
    n-hexane 0.04
    ethylene glycol 0.69
    NMP 22.45
    cyclohexane 0.08
    DMSO 25.4
    n-butyl acetate 3.61
    n-octanol 0.68
    chloroform 2.66
    n-propyl acetate 3.09
    acetic acid 4.55
    dichloromethane 3.76
    cyclohexanone 8.9
    propylene glycol 0.35
    isopropyl acetate 2.67
    DMAc 21.86
    2-ethoxyethanol 3.1
    isopentanol 0.89
    n-heptane 0.07
    ethyl formate 2.06
    1,2-dichloroethane 4.25
    n-hexanol 0.88
    2-methoxyethanol 5.17
    isobutyl acetate 1.96
    tetrachloromethane 0.63
    n-pentyl acetate 2.72
    transcutol 5.43
    n-heptanol 0.95
    ethylbenzene 0.57
    MIBK 2.57
    2-propoxyethanol 6.3
    tert-butanol 1.15
    MTBE 0.92
    2-butoxyethanol 4.17
    propionic acid 2.03
    o-xylene 0.84
    formic acid 2.77
    diethyl ether 1.04
    m-xylene 0.67
    p-xylene 0.9
    chlorobenzene 1.29
    dimethyl carbonate 5.47
    n-octane 0.05
    formamide 4.92
    cyclopentanone 13.72
    2-pentanone 2.99
    anisole 1.74
    cyclopentyl methyl ether 3.09
    gamma-butyrolactone 15.91
    1-methoxy-2-propanol 3.22
    pyridine 5.09
    3-pentanone 3.4
    furfural 11.1
    n-dodecane 0.08
    diethylene glycol 7.05
    diisopropyl ether 0.45
    tert-amyl alcohol 1.01
    acetylacetone 6.94
    n-hexadecane 0.1
    acetophenone 3.7
    methyl propionate 4.17
    isopentyl acetate 4.09
    trichloroethylene 7.68
    n-nonanol 0.9
    cyclohexanol 1.2
    benzyl alcohol 1.87
    2-ethylhexanol 1.11
    isooctanol 0.98
    dipropyl ether 1.45
    1,2-dichlorobenzene 1.96
    ethyl lactate 2.47
    propylene carbonate 5.72
    n-methylformamide 3.56
    2-pentanol 0.45
    n-pentane 0.03
    1-propoxy-2-propanol 3.91
    1-methoxy-2-propyl acetate 6.4
    2-(2-methoxypropoxy) propanol 5.18
    mesitylene 0.51
    ε-caprolactone 7.43
    p-cymene 0.99
    epichlorohydrin 13.93
    1,1,1-trichloroethane 2.9
    2-aminoethanol 0.71
    morpholine-4-carbaldehyde 14.79
    sulfolane 29.24
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 4.33
    n-hexyl acetate 2.59
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 4.91
    sec-butyl acetate 2.06
    tert-butyl acetate 3.51
    decalin 0.11
    glycerin 2.16
    diglyme 10.74
    acrylic acid 3.23
    isopropyl myristate 1.66
    n-butyric acid 2.26
    acetyl acetate 3.71
    di(2-ethylhexyl) phthalate 2.56
    ethyl propionate 3.42
    nitromethane 13.66
    1,2-diethoxyethane 2.88
    benzonitrile 2.87
    trioctyl phosphate 1.99
    1-bromopropane 1.21
    gamma-valerolactone 15.93
    n-decanol 0.75
    triethyl phosphate 3.7
    4-methyl-2-pentanol 0.56
    propionitrile 2.26
    vinylene carbonate 5.27
    1,1,2-trichlorotrifluoroethane 13.44
    DMS 5.4
    cumene 0.55
    2-octanol 0.6
    2-hexanone 3.08
    octyl acetate 2.13
    limonene 1.21
    1,2-dimethoxyethane 7.67
    ethyl orthosilicate 3.07
    tributyl phosphate 2.33
    diacetone alcohol 5.4
    N,N-dimethylaniline 1.73
    acrylonitrile 4.02
    aniline 1.67
    1,3-propanediol 1.54
    bromobenzene 1.18
    dibromomethane 2.02
    1,1,2,2-tetrachloroethane 5.92
    2-methyl-cyclohexyl acetate 3.94
    tetrabutyl urea 4.03
    diisobutyl methanol 0.89
    2-phenylethanol 3.08
    styrene 0.58
    dioctyl adipate 3.03
    dimethyl sulfate 13.68
    ethyl butyrate 3.32
    methyl lactate 3.51
    butyl lactate 2.52
    diethyl carbonate 3.19
    propanediol butyl ether 2.06
    triethyl orthoformate 3.17
    p-tert-butyltoluene 0.83
    methyl 4-tert-butylbenzoate 5.16
    morpholine 5.41
    tert-butylamine 0.47
    n-dodecanol 0.63
    dimethoxymethane 6.9
    ethylene carbonate 4.68
    cyrene 7.55
    2-ethoxyethyl acetate 4.47
    2-ethylhexyl acetate 3.44
    1,2,4-trichlorobenzene 3.17
    4-methylpyridine 3.72
    dibutyl ether 1.11
    2,6-dimethyl-4-heptanol 0.89
    DEF 5.3
    dimethyl isosorbide 11.74
    tetrachloroethylene 4.4
    eugenol 5.39
    triacetin 4.48
    span 80 3.12
    1,4-butanediol 0.67
    1,1-dichloroethane 1.86
    2-methyl-1-pentanol 0.92
    methyl formate 3.91
    2-methyl-1-butanol 0.73
    n-decane 0.1
    butyronitrile 1.48
    3,7-dimethyl-1-octanol 0.94
    1-chlorooctane 0.53
    1-chlorotetradecane 0.35
    n-nonane 0.07
    undecane 0.09
    tert-butylcyclohexane 0.08
    cyclooctane 0.05
    cyclopentanol 1.54
    tetrahydropyran 2.61
    tert-amyl methyl ether 1.2
    2,5,8-trioxanonane 8.97
    1-hexene 0.21
    2-isopropoxyethanol 2.47
    2,2,2-trifluoroethanol 3.57
    methyl butyrate 3.98

    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