Edulisin III

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  • Identifiers

    CAS number
    158515-39-0

    Molecular formula
    C21H24O7

    SMILES
    CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 66.51%
    Berry 40.12%
    Floral 33.31%
    Grape 31.07%
    Odorless 27.82%
    Caramellic 24.34%
    Sweet 23.7%
    Tropical 22.1%
    Strawberry 21.74%
    Dry 21.45%

     

    Flavor
    Bitter 80.14%
    Odorless 24.24%
    Bland 23.98%
    Fruity 23.61%
    Cedarleaf 19.69%
    Heather 19.55%
    Parsley 19.38%
    Broom 19.32%
    Genet 18.88%
    Sweet-like 18.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.36 (neutral)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    420°C

    Melting point expt.

    • 143 - 144 °C

    Flash point

    • 219.89 ˚C est.

  • Synonyms

    • Edulisin III
    • CHEBI:175938
    • UBLBUWKMSDCDLT-UHFFFAOYSA-N
    • DTXSID301107125
    • Butanoic acid, 2-methyl-, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro
    • [8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] 2-methylbutanoate
    • 8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbutanoate
    • 158515-39-0
    • Butanoic acid, 2-methyl-, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester
    • 158515-39-0

  • Applications

    Edulisin III may serve as an intermediate in organic synthesis, enabling the production of more complex compounds. It may be used as a solvent or processing aid in industrial manufacturing. It may act as a stabilizer or chelating agent in polymers, plastics, and coatings. It may be employed as a surfactant or cleaning additive in household and industrial cleaners. It may be used as a solvent or solubilizing agent for fragrance ingredients in perfumery and cosmetics, depending on formulation. It may be evaluated for use in coatings and inks as a processing aid or additive. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.46
    methanol 346.45
    isopropanol 107.95
    water 1.53
    ethyl acetate 504.6
    n-propanol 174.52
    acetone 681.87
    n-butanol 118.49
    acetonitrile 356.56
    DMF 2046.23
    toluene 161.45
    isobutanol 127.05
    1,4-dioxane 574.58
    methyl acetate 575.17
    THF 935.8
    2-butanone 476.38
    n-pentanol 97.58
    sec-butanol 115.55
    n-hexane 3.11
    ethylene glycol 107.82
    NMP 2585.23
    cyclohexane 4.66
    DMSO 1097.7
    n-butyl acetate 158.46
    n-octanol 31.29
    chloroform 1080.38
    n-propyl acetate 228.6
    acetic acid 1624.37
    dichloromethane 1163.13
    cyclohexanone 693.18
    propylene glycol 119.81
    isopropyl acetate 259.69
    DMAc 2030.73
    2-ethoxyethanol 367.37
    isopentanol 106.05
    n-heptane 1.9
    ethyl formate 286.49
    1,2-dichloroethane 649.5
    n-hexanol 55.06
    2-methoxyethanol 715.32
    isobutyl acetate 146.97
    tetrachloromethane 70.29
    n-pentyl acetate 132.86
    transcutol 924.86
    n-heptanol 37.69
    ethylbenzene 59.19
    MIBK 171.44
    2-propoxyethanol 358.44
    tert-butanol 108.77
    MTBE 103.53
    2-butoxyethanol 187.24
    propionic acid 540.24
    o-xylene 94.11
    formic acid 870.57
    diethyl ether 139.06
    m-xylene 97.4
    p-xylene 89.88
    chlorobenzene 287.8
    dimethyl carbonate 656.3
    n-octane 1.18
    formamide 1042.73
    cyclopentanone 1055.24
    2-pentanone 344.07
    anisole 213.89
    cyclopentyl methyl ether 354.26
    gamma-butyrolactone 1715.42
    1-methoxy-2-propanol 439.68
    pyridine 656.02
    3-pentanone 321.28
    furfural 1232.41
    n-dodecane 1.57
    diethylene glycol 337.59
    diisopropyl ether 30.52
    tert-amyl alcohol 110.81
    acetylacetone 657.59
    n-hexadecane 1.9
    acetophenone 326.73
    methyl propionate 645.4
    isopentyl acetate 150.33
    trichloroethylene 1705.62
    n-nonanol 35.15
    cyclohexanol 149.08
    benzyl alcohol 249.64
    2-ethylhexanol 39.1
    isooctanol 36.25
    dipropyl ether 54.84
    1,2-dichlorobenzene 294.6
    ethyl lactate 168.51
    propylene carbonate 771.48
    n-methylformamide 988.32
    2-pentanol 70.59
    n-pentane 2.75
    1-propoxy-2-propanol 185.19
    1-methoxy-2-propyl acetate 311.0
    2-(2-methoxypropoxy) propanol 230.2
    mesitylene 39.43
    ε-caprolactone 782.37
    p-cymene 29.6
    epichlorohydrin 1449.68
    1,1,1-trichloroethane 438.0
    2-aminoethanol 189.19
    morpholine-4-carbaldehyde 1781.43
    sulfolane 1865.62
    2,2,4-trimethylpentane 3.45
    2-methyltetrahydrofuran 487.2
    n-hexyl acetate 159.05
    isooctane 1.88
    2-(2-butoxyethoxy)ethanol 273.75
    sec-butyl acetate 156.02
    tert-butyl acetate 213.31
    decalin 5.41
    glycerin 281.72
    diglyme 514.97
    acrylic acid 751.95
    isopropyl myristate 56.46
    n-butyric acid 486.42
    acetyl acetate 484.09
    di(2-ethylhexyl) phthalate 97.77
    ethyl propionate 256.53
    nitromethane 2573.33
    1,2-diethoxyethane 192.74
    benzonitrile 281.69
    trioctyl phosphate 53.54
    1-bromopropane 173.65
    gamma-valerolactone 1795.6
    n-decanol 25.03
    triethyl phosphate 100.26
    4-methyl-2-pentanol 45.05
    propionitrile 233.29
    vinylene carbonate 892.4
    1,1,2-trichlorotrifluoroethane 1127.42
    DMS 393.31
    cumene 37.4
    2-octanol 23.99
    2-hexanone 183.45
    octyl acetate 83.14
    limonene 41.4
    1,2-dimethoxyethane 448.06
    ethyl orthosilicate 85.22
    tributyl phosphate 78.08
    diacetone alcohol 269.81
    N,N-dimethylaniline 147.16
    acrylonitrile 478.69
    aniline 295.17
    1,3-propanediol 233.48
    bromobenzene 282.19
    dibromomethane 515.62
    1,1,2,2-tetrachloroethane 962.49
    2-methyl-cyclohexyl acetate 133.32
    tetrabutyl urea 108.73
    diisobutyl methanol 23.01
    2-phenylethanol 166.09
    styrene 84.4
    dioctyl adipate 123.06
    dimethyl sulfate 1152.17
    ethyl butyrate 141.49
    methyl lactate 436.09
    butyl lactate 133.9
    diethyl carbonate 118.85
    propanediol butyl ether 167.67
    triethyl orthoformate 109.58
    p-tert-butyltoluene 27.55
    methyl 4-tert-butylbenzoate 213.25
    morpholine 715.87
    tert-butylamine 40.39
    n-dodecanol 18.43
    dimethoxymethane 904.04
    ethylene carbonate 645.36
    cyrene 362.56
    2-ethoxyethyl acetate 314.61
    2-ethylhexyl acetate 119.95
    1,2,4-trichlorobenzene 459.3
    4-methylpyridine 686.41
    dibutyl ether 42.86
    2,6-dimethyl-4-heptanol 23.01
    DEF 625.54
    dimethyl isosorbide 423.75
    tetrachloroethylene 540.71
    eugenol 205.19
    triacetin 349.75
    span 80 172.02
    1,4-butanediol 105.76
    1,1-dichloroethane 507.0
    2-methyl-1-pentanol 101.26
    methyl formate 854.92
    2-methyl-1-butanol 125.65
    n-decane 2.47
    butyronitrile 156.09
    3,7-dimethyl-1-octanol 41.0
    1-chlorooctane 18.11
    1-chlorotetradecane 8.23
    n-nonane 1.94
    undecane 1.92
    tert-butylcyclohexane 4.41
    cyclooctane 1.78
    cyclopentanol 233.15
    tetrahydropyran 296.78
    tert-amyl methyl ether 107.09
    2,5,8-trioxanonane 372.31
    1-hexene 19.74
    2-isopropoxyethanol 215.32
    2,2,2-trifluoroethanol 669.51
    methyl butyrate 290.94

    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