Argophyllin B

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  • Identifiers

    CAS number
    81686-18-2

    Molecular formula
    C20H28O7

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H]([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 42.27%
    Odorless 41.55%
    Mint 26.85%
    Caramellic 26.84%
    Spicy 23.0%
    Nutty 22.23%
    Woody 22.05%
    Lactonic 21.69%
    Vanilla 19.51%
    Floral 19.36%

     

    Flavor
    Bitter 85.52%
    Cedarleaf 21.01%
    Sweet-like 19.94%
    Lovage 19.9%
    Leaves 19.77%
    Parsley 19.52%
    Seedy 19.2%
    Fenugreek 19.19%
    Ripe apricot 19.17%
    Basil 19.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.31 (neutral)

    Molecular weight
    380.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    959°C

    Flash point

    • 211.51 ˚C est.

  • Synonyms

    • Argophyllin B
    • DTXSID601383180
    • NS00094018
    • 81686-18-2
    • 81686-18-2

  • Applications

    Argophyllin B (CAS 81686-18-2) is primarily encountered in pharmaceutical and medicinal chemistry research as a complex natural-product scaffold. It is often evaluated as a lead compound or chemical probe to explore structure–activity relationships and biological mechanisms in academic and industrial laboratories. In synthetic chemistry contexts, it serves as an intermediate or starting point for the preparation of analogs and derivatives of related natural products. It also functions as a reference material or tool compound for natural product synthesis studies and method development, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 302.52
    methanol 339.83
    isopropanol 217.72
    water 0.23
    ethyl acetate 191.48
    n-propanol 249.96
    acetone 427.21
    n-butanol 210.35
    acetonitrile 170.53
    DMF 614.22
    toluene 28.77
    isobutanol 138.51
    1,4-dioxane 308.45
    methyl acetate 204.78
    THF 659.64
    2-butanone 315.18
    n-pentanol 134.44
    sec-butanol 171.87
    n-hexane 1.21
    ethylene glycol 51.98
    NMP 422.1
    cyclohexane 2.71
    DMSO 854.92
    n-butyl acetate 84.23
    n-octanol 29.63
    chloroform 374.45
    n-propyl acetate 106.33
    acetic acid 716.36
    dichloromethane 278.59
    cyclohexanone 311.71
    propylene glycol 95.18
    isopropyl acetate 119.93
    DMAc 667.39
    2-ethoxyethanol 338.81
    isopentanol 143.12
    n-heptane 0.79
    ethyl formate 155.02
    1,2-dichloroethane 166.6
    n-hexanol 76.51
    2-methoxyethanol 559.82
    isobutyl acetate 59.43
    tetrachloromethane 25.01
    n-pentyl acetate 61.0
    transcutol 455.11
    n-heptanol 38.43
    ethylbenzene 13.88
    MIBK 115.07
    2-propoxyethanol 265.01
    tert-butanol 139.2
    MTBE 70.7
    2-butoxyethanol 148.1
    propionic acid 225.24
    o-xylene 17.18
    formic acid 311.69
    diethyl ether 119.04
    m-xylene 15.73
    p-xylene 17.24
    chlorobenzene 51.73
    dimethyl carbonate 117.5
    n-octane 0.41
    formamide 415.13
    cyclopentanone 382.66
    2-pentanone 229.36
    anisole 69.63
    cyclopentyl methyl ether 118.7
    gamma-butyrolactone 382.02
    1-methoxy-2-propanol 391.32
    pyridine 220.92
    3-pentanone 137.78
    furfural 303.35
    n-dodecane 0.51
    diethylene glycol 209.07
    diisopropyl ether 17.39
    tert-amyl alcohol 114.64
    acetylacetone 253.16
    n-hexadecane 0.61
    acetophenone 93.64
    methyl propionate 172.74
    isopentyl acetate 75.21
    trichloroethylene 367.27
    n-nonanol 31.24
    cyclohexanol 111.56
    benzyl alcohol 100.52
    2-ethylhexanol 29.71
    isooctanol 29.2
    dipropyl ether 27.43
    1,2-dichlorobenzene 49.77
    ethyl lactate 88.72
    propylene carbonate 189.25
    n-methylformamide 354.93
    2-pentanol 98.86
    n-pentane 1.72
    1-propoxy-2-propanol 139.6
    1-methoxy-2-propyl acetate 141.63
    2-(2-methoxypropoxy) propanol 122.05
    mesitylene 8.22
    ε-caprolactone 274.03
    p-cymene 8.59
    epichlorohydrin 513.05
    1,1,1-trichloroethane 106.69
    2-aminoethanol 144.91
    morpholine-4-carbaldehyde 448.71
    sulfolane 410.5
    2,2,4-trimethylpentane 1.35
    2-methyltetrahydrofuran 265.29
    n-hexyl acetate 81.58
    isooctane 0.86
    2-(2-butoxyethoxy)ethanol 175.81
    sec-butyl acetate 66.13
    tert-butyl acetate 97.51
    decalin 1.68
    glycerin 165.3
    diglyme 319.45
    acrylic acid 226.15
    isopropyl myristate 24.23
    n-butyric acid 296.14
    acetyl acetate 128.07
    di(2-ethylhexyl) phthalate 39.55
    ethyl propionate 86.84
    nitromethane 688.27
    1,2-diethoxyethane 91.24
    benzonitrile 84.81
    trioctyl phosphate 26.75
    1-bromopropane 71.88
    gamma-valerolactone 624.37
    n-decanol 19.34
    triethyl phosphate 37.88
    4-methyl-2-pentanol 47.88
    propionitrile 126.54
    vinylene carbonate 194.17
    1,1,2-trichlorotrifluoroethane 396.83
    DMS 78.75
    cumene 9.58
    2-octanol 19.42
    2-hexanone 120.1
    octyl acetate 39.07
    limonene 13.79
    1,2-dimethoxyethane 347.62
    ethyl orthosilicate 32.44
    tributyl phosphate 33.47
    diacetone alcohol 173.18
    N,N-dimethylaniline 43.31
    acrylonitrile 174.93
    aniline 85.25
    1,3-propanediol 264.88
    bromobenzene 38.64
    dibromomethane 152.07
    1,1,2,2-tetrachloroethane 262.39
    2-methyl-cyclohexyl acetate 58.35
    tetrabutyl urea 46.18
    diisobutyl methanol 14.4
    2-phenylethanol 84.73
    styrene 18.73
    dioctyl adipate 49.74
    dimethyl sulfate 190.97
    ethyl butyrate 60.49
    methyl lactate 158.2
    butyl lactate 72.18
    diethyl carbonate 45.74
    propanediol butyl ether 119.58
    triethyl orthoformate 46.0
    p-tert-butyltoluene 7.82
    methyl 4-tert-butylbenzoate 77.76
    morpholine 466.61
    tert-butylamine 40.39
    n-dodecanol 12.17
    dimethoxymethane 360.52
    ethylene carbonate 163.11
    cyrene 151.39
    2-ethoxyethyl acetate 116.09
    2-ethylhexyl acetate 52.33
    1,2,4-trichlorobenzene 76.34
    4-methylpyridine 175.99
    dibutyl ether 21.22
    2,6-dimethyl-4-heptanol 14.4
    DEF 219.8
    dimethyl isosorbide 168.6
    tetrachloroethylene 147.78
    eugenol 86.63
    triacetin 102.0
    span 80 90.78
    1,4-butanediol 103.22
    1,1-dichloroethane 155.5
    2-methyl-1-pentanol 97.13
    methyl formate 231.68
    2-methyl-1-butanol 138.08
    n-decane 0.97
    butyronitrile 131.06
    3,7-dimethyl-1-octanol 30.28
    1-chlorooctane 8.99
    1-chlorotetradecane 3.03
    n-nonane 0.7
    undecane 0.66
    tert-butylcyclohexane 1.23
    cyclooctane 0.76
    cyclopentanol 145.41
    tetrahydropyran 248.94
    tert-amyl methyl ether 56.48
    2,5,8-trioxanonane 195.59
    1-hexene 10.66
    2-isopropoxyethanol 176.6
    2,2,2-trifluoroethanol 198.36
    methyl butyrate 129.61

    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