Isosojagol

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  • Identifiers

    CAS number
    94390-15-5

    Molecular formula
    C20H16O5

    SMILES
    CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)OC4=C3C=CC(=C4)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 48.91%
    Fruity 36.06%
    Spicy 33.33%
    Burnt 28.72%
    Odorless 26.7%
    Animal 26.02%
    Dry 24.67%
    Woody 24.14%
    Smoky 23.99%
    Medicinal 23.89%

     

    Flavor
    Bitter 95.28%
    Cedarleaf 19.8%
    Parsley 19.19%
    Lovage 19.09%
    Nitrile 18.62%
    Odorless 18.5%
    Very strong 18.44%
    Ripe apricot 18.09%
    Indole 18.0%
    Red fruit 17.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    8.79 (weak base)

    Molecular weight
    336.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    741°C

    Flash point

    • 258.37 ˚C est.

  • Synonyms

    • Isosojagol
    • 94390-15-5
    • OVN16630N9
    • UNII-OVN16630N9
    • 3,9-Dihydroxy-10-prenylcoumestan
    • 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
    • 6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-10-(3-methyl-2-buten-1-yl)-
    • 6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-10-(3-methyl-2-butenyl)-
    • CHEMBL1094311
    • CHEBI:142265
    • DTXSID701135974
    • LMPK12090009
    • 3,9-Dihydroxy-10-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
    • Q27285868
    • 3,9-Dihydroxy-10-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
    • 3,9-Dihydroxy-10-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 9CI
    • 3,9-Dihydroxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one
    • 3,9-dihydroxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one
    • 94390-15-5

  • Applications

    Isosojagol (CAS 94390-15-5) is typically evaluated for use as an intermediate in organic synthesis, as a solvent or processing aid in industrial manufacturing, and as a plasticizer or stabilizer in polymer and plastics formulations. It may also serve as a fragrance odorant or fixative in perfumery and cosmetics, and as a solvent or processing additive in coatings, inks, and cleaning formulations. These roles are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.24
    methanol 5.32
    isopropanol 4.5
    water 0.01
    ethyl acetate 9.8
    n-propanol 6.43
    acetone 22.0
    n-butanol 5.86
    acetonitrile 5.25
    DMF 117.02
    toluene 2.86
    isobutanol 5.15
    1,4-dioxane 30.84
    methyl acetate 18.92
    THF 83.22
    2-butanone 31.34
    n-pentanol 4.59
    sec-butanol 5.79
    n-hexane 0.04
    ethylene glycol 4.79
    NMP 95.07
    cyclohexane 0.09
    DMSO 120.55
    n-butyl acetate 10.29
    n-octanol 2.81
    chloroform 11.61
    n-propyl acetate 10.42
    acetic acid 21.98
    dichloromethane 11.61
    cyclohexanone 41.13
    propylene glycol 10.22
    isopropyl acetate 8.58
    DMAc 182.93
    2-ethoxyethanol 27.92
    isopentanol 6.76
    n-heptane 0.06
    ethyl formate 7.2
    1,2-dichloroethane 9.45
    n-hexanol 3.81
    2-methoxyethanol 65.54
    isobutyl acetate 8.06
    tetrachloromethane 0.51
    n-pentyl acetate 10.05
    transcutol 127.43
    n-heptanol 3.66
    ethylbenzene 1.35
    MIBK 10.14
    2-propoxyethanol 39.39
    tert-butanol 6.41
    MTBE 4.96
    2-butoxyethanol 21.92
    propionic acid 15.01
    o-xylene 1.9
    formic acid 8.22
    diethyl ether 3.1
    m-xylene 1.61
    p-xylene 2.38
    chlorobenzene 3.89
    dimethyl carbonate 19.17
    n-octane 0.04
    formamide 18.62
    cyclopentanone 66.02
    2-pentanone 14.79
    anisole 9.29
    cyclopentyl methyl ether 13.1
    gamma-butyrolactone 63.44
    1-methoxy-2-propanol 54.28
    pyridine 33.73
    3-pentanone 12.33
    furfural 47.34
    n-dodecane 0.1
    diethylene glycol 36.92
    diisopropyl ether 0.94
    tert-amyl alcohol 7.3
    acetylacetone 28.3
    n-hexadecane 0.12
    acetophenone 16.13
    methyl propionate 18.93
    isopentyl acetate 12.04
    trichloroethylene 32.52
    n-nonanol 3.62
    cyclohexanol 6.98
    benzyl alcohol 12.65
    2-ethylhexanol 3.32
    isooctanol 3.77
    dipropyl ether 3.53
    1,2-dichlorobenzene 4.11
    ethyl lactate 14.22
    propylene carbonate 25.13
    n-methylformamide 24.41
    2-pentanol 3.47
    n-pentane 0.04
    1-propoxy-2-propanol 26.33
    1-methoxy-2-propyl acetate 28.34
    2-(2-methoxypropoxy) propanol 34.79
    mesitylene 0.85
    ε-caprolactone 36.32
    p-cymene 1.6
    epichlorohydrin 77.75
    1,1,1-trichloroethane 4.27
    2-aminoethanol 9.69
    morpholine-4-carbaldehyde 113.23
    sulfolane 112.03
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 23.33
    n-hexyl acetate 10.34
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 41.68
    sec-butyl acetate 8.16
    tert-butyl acetate 12.01
    decalin 0.13
    glycerin 30.65
    diglyme 72.56
    acrylic acid 20.45
    isopropyl myristate 5.43
    n-butyric acid 14.56
    acetyl acetate 9.3
    di(2-ethylhexyl) phthalate 9.82
    ethyl propionate 10.14
    nitromethane 54.01
    1,2-diethoxyethane 19.25
    benzonitrile 9.54
    trioctyl phosphate 6.17
    1-bromopropane 2.49
    gamma-valerolactone 127.78
    n-decanol 2.88
    triethyl phosphate 7.71
    4-methyl-2-pentanol 2.94
    propionitrile 6.57
    vinylene carbonate 22.76
    1,1,2-trichlorotrifluoroethane 68.83
    DMS 20.96
    cumene 1.07
    2-octanol 2.26
    2-hexanone 12.82
    octyl acetate 7.22
    limonene 2.08
    1,2-dimethoxyethane 45.43
    ethyl orthosilicate 6.79
    tributyl phosphate 7.62
    diacetone alcohol 30.92
    N,N-dimethylaniline 6.86
    acrylonitrile 12.92
    aniline 11.03
    1,3-propanediol 18.0
    bromobenzene 3.16
    dibromomethane 4.34
    1,1,2,2-tetrachloroethane 24.66
    2-methyl-cyclohexyl acetate 11.3
    tetrabutyl urea 11.99
    diisobutyl methanol 2.46
    2-phenylethanol 12.89
    styrene 1.75
    dioctyl adipate 12.03
    dimethyl sulfate 39.6
    ethyl butyrate 8.36
    methyl lactate 30.07
    butyl lactate 15.76
    diethyl carbonate 6.77
    propanediol butyl ether 22.21
    triethyl orthoformate 9.15
    p-tert-butyltoluene 1.57
    methyl 4-tert-butylbenzoate 18.67
    morpholine 49.31
    tert-butylamine 1.91
    n-dodecanol 2.23
    dimethoxymethane 52.62
    ethylene carbonate 16.86
    cyrene 38.28
    2-ethoxyethyl acetate 24.73
    2-ethylhexyl acetate 8.8
    1,2,4-trichlorobenzene 8.74
    4-methylpyridine 23.59
    dibutyl ether 3.64
    2,6-dimethyl-4-heptanol 2.46
    DEF 28.47
    dimethyl isosorbide 51.74
    tetrachloroethylene 8.84
    eugenol 22.28
    triacetin 24.75
    span 80 23.78
    1,4-butanediol 5.55
    1,1-dichloroethane 4.71
    2-methyl-1-pentanol 5.84
    methyl formate 17.87
    2-methyl-1-butanol 6.93
    n-decane 0.13
    butyronitrile 5.02
    3,7-dimethyl-1-octanol 4.04
    1-chlorooctane 0.91
    1-chlorotetradecane 0.57
    n-nonane 0.08
    undecane 0.11
    tert-butylcyclohexane 0.11
    cyclooctane 0.04
    cyclopentanol 8.91
    tetrahydropyran 14.61
    tert-amyl methyl ether 5.39
    2,5,8-trioxanonane 56.33
    1-hexene 0.34
    2-isopropoxyethanol 18.75
    2,2,2-trifluoroethanol 7.94
    methyl butyrate 14.29

    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