Xanthalin

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  • Identifiers

    CAS number
    21800-48-6

    Molecular formula
    C24H26O7

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)/C(=C/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 44.08%
    Fruity 40.82%
    Floral 38.58%
    Herbal 34.95%
    Caramellic 34.51%
    Woody 31.93%
    Mint 29.41%
    Spicy 28.29%
    Green 27.33%
    Dry 26.51%

     

    Flavor
    Bitter 67.74%
    Odorless 21.0%
    Parsley 20.36%
    Heather 20.16%
    Broom 20.02%
    Genet 19.87%
    Lovage 19.61%
    Cedarleaf 19.5%
    Ripe apricot 19.38%
    Red fruit 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.14 (neutral)

    Molecular weight
    426.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    456°C

    Flash point

    • 218.0 ˚C est.

  • Synonyms

    • Xanthalin
    • 21800-48-6
    • [(3R,4R)-2,2-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (Z)-2-methylbut-2-enoate
    • ((3R,4R)-2,2-dimethyl-3-((E)-2-methylbut-2-enoyl)oxy-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) (Z)-2-methylbut-2-enoate
    • RefChem:195105
    • DA-68722
    • 2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-6,7-diyl ester, (6R-(6alpha(Z),7alpha(Z)))-
    • 21800-48-6

  • Applications

    Xanthalin (CAS 21800-48-6) can be used as an intermediate in organic synthesis, enabling the construction of related compounds for industrial applications. It may also be employed as a solvent or processing aid in industrial manufacturing, improving solubility and formulation compatibility. In polymer systems, Xanthalin can act as a stabilizer or processing additive to enhance material performance and compatibility. In coatings, inks, and cleaning formulations, it can function as a surfactant or dispersant to improve wetting, dispersion, and formulation stability. It can also serve as a chelating or complexing agent to manage metals within formulations and processing systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.88
    methanol 40.86
    isopropanol 31.47
    water 0.06
    ethyl acetate 152.61
    n-propanol 44.15
    acetone 152.33
    n-butanol 37.68
    acetonitrile 70.68
    DMF 295.24
    toluene 101.18
    isobutanol 36.03
    1,4-dioxane 209.63
    methyl acetate 163.87
    THF 395.31
    2-butanone 167.39
    n-pentanol 41.7
    sec-butanol 47.81
    n-hexane 3.82
    ethylene glycol 6.45
    NMP 408.49
    cyclohexane 5.61
    DMSO 190.8
    n-butyl acetate 72.53
    n-octanol 18.11
    chloroform 397.28
    n-propyl acetate 88.39
    acetic acid 203.96
    dichloromethane 356.14
    cyclohexanone 261.99
    propylene glycol 10.3
    isopropyl acetate 99.09
    DMAc 513.61
    2-ethoxyethanol 99.76
    isopentanol 42.08
    n-heptane 2.3
    ethyl formate 66.65
    1,2-dichloroethane 203.54
    n-hexanol 33.9
    2-methoxyethanol 119.74
    isobutyl acetate 57.02
    tetrachloromethane 37.01
    n-pentyl acetate 62.02
    transcutol 238.27
    n-heptanol 23.32
    ethylbenzene 43.69
    MIBK 70.73
    2-propoxyethanol 127.32
    tert-butanol 40.0
    MTBE 63.99
    2-butoxyethanol 79.02
    propionic acid 102.55
    o-xylene 59.53
    formic acid 53.18
    diethyl ether 82.91
    m-xylene 49.83
    p-xylene 58.25
    chlorobenzene 109.73
    dimethyl carbonate 136.32
    n-octane 1.5
    formamide 88.3
    cyclopentanone 304.8
    2-pentanone 122.09
    anisole 88.9
    cyclopentyl methyl ether 150.21
    gamma-butyrolactone 348.56
    1-methoxy-2-propanol 92.78
    pyridine 228.47
    3-pentanone 129.92
    furfural 226.12
    n-dodecane 1.52
    diethylene glycol 65.87
    diisopropyl ether 22.69
    tert-amyl alcohol 57.69
    acetylacetone 183.49
    n-hexadecane 1.8
    acetophenone 113.41
    methyl propionate 170.04
    isopentyl acetate 71.84
    trichloroethylene 499.76
    n-nonanol 20.73
    cyclohexanol 62.72
    benzyl alcohol 85.74
    2-ethylhexanol 24.64
    isooctanol 21.3
    dipropyl ether 36.28
    1,2-dichlorobenzene 107.68
    ethyl lactate 46.09
    propylene carbonate 157.35
    n-methylformamide 109.8
    2-pentanol 33.93
    n-pentane 3.28
    1-propoxy-2-propanol 70.5
    1-methoxy-2-propyl acetate 109.22
    2-(2-methoxypropoxy) propanol 91.01
    mesitylene 24.18
    ε-caprolactone 232.62
    p-cymene 19.94
    epichlorohydrin 408.12
    1,1,1-trichloroethane 180.07
    2-aminoethanol 18.31
    morpholine-4-carbaldehyde 389.45
    sulfolane 350.13
    2,2,4-trimethylpentane 3.54
    2-methyltetrahydrofuran 214.32
    n-hexyl acetate 72.87
    isooctane 1.69
    2-(2-butoxyethoxy)ethanol 103.26
    sec-butyl acetate 68.07
    tert-butyl acetate 89.25
    decalin 5.7
    glycerin 21.71
    diglyme 197.62
    acrylic acid 103.96
    isopropyl myristate 28.71
    n-butyric acid 114.69
    acetyl acetate 131.17
    di(2-ethylhexyl) phthalate 42.82
    ethyl propionate 87.1
    nitromethane 347.0
    1,2-diethoxyethane 94.63
    benzonitrile 81.86
    trioctyl phosphate 24.36
    1-bromopropane 98.71
    gamma-valerolactone 417.52
    n-decanol 14.99
    triethyl phosphate 43.76
    4-methyl-2-pentanol 23.38
    propionitrile 67.44
    vinylene carbonate 165.05
    1,1,2-trichlorotrifluoroethane 220.95
    DMS 112.53
    cumene 27.05
    2-octanol 16.81
    2-hexanone 90.51
    octyl acetate 38.89
    limonene 26.2
    1,2-dimethoxyethane 164.48
    ethyl orthosilicate 40.31
    tributyl phosphate 32.32
    diacetone alcohol 91.5
    N,N-dimethylaniline 67.46
    acrylonitrile 97.49
    aniline 107.06
    1,3-propanediol 35.32
    bromobenzene 121.27
    dibromomethane 202.08
    1,1,2,2-tetrachloroethane 341.34
    2-methyl-cyclohexyl acetate 61.13
    tetrabutyl urea 46.62
    diisobutyl methanol 15.39
    2-phenylethanol 73.45
    styrene 53.94
    dioctyl adipate 51.97
    dimethyl sulfate 208.67
    ethyl butyrate 59.1
    methyl lactate 75.2
    butyl lactate 49.31
    diethyl carbonate 46.57
    propanediol butyl ether 47.18
    triethyl orthoformate 50.54
    p-tert-butyltoluene 18.39
    methyl 4-tert-butylbenzoate 87.6
    morpholine 230.48
    tert-butylamine 20.29
    n-dodecanol 11.33
    dimethoxymethane 217.27
    ethylene carbonate 138.63
    cyrene 108.33
    2-ethoxyethyl acetate 116.95
    2-ethylhexyl acetate 59.53
    1,2,4-trichlorobenzene 152.84
    4-methylpyridine 226.81
    dibutyl ether 29.42
    2,6-dimethyl-4-heptanol 15.39
    DEF 198.74
    dimethyl isosorbide 153.92
    tetrachloroethylene 204.08
    eugenol 79.15
    triacetin 105.66
    span 80 63.97
    1,4-butanediol 18.13
    1,1-dichloroethane 180.64
    2-methyl-1-pentanol 51.15
    methyl formate 102.07
    2-methyl-1-butanol 48.9
    n-decane 2.57
    butyronitrile 51.01
    3,7-dimethyl-1-octanol 23.13
    1-chlorooctane 13.09
    1-chlorotetradecane 6.5
    n-nonane 1.98
    undecane 1.91
    tert-butylcyclohexane 4.34
    cyclooctane 2.17
    cyclopentanol 73.18
    tetrahydropyran 153.72
    tert-amyl methyl ether 68.08
    2,5,8-trioxanonane 142.15
    1-hexene 19.32
    2-isopropoxyethanol 78.98
    2,2,2-trifluoroethanol 74.42
    methyl butyrate 98.26

    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