Medicagol

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  • Identifiers

    CAS number
    1983-72-8

    Molecular formula
    C16H8O6

    SMILES
    C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 42.32%
    Odorless 38.35%
    Burnt 26.04%
    Sweet 25.58%
    Spicy 23.38%
    Balsamic 23.27%
    Fruity 22.32%
    Vanilla 22.15%
    Powdery 22.13%
    Creamy 21.41%

     

    Flavor
    Bitter 97.56%
    Sweet-like 17.78%
    Cedarleaf 17.61%
    Very strong 17.5%
    Indole 17.25%
    Parsley 17.23%
    Lovage 16.89%
    Nitrile 16.74%
    Rotten 16.68%
    Cereal 16.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.53 (neutral)

    Molecular weight
    296.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    557°C

    Melting point expt.

    • 324 - 325 °C

    Flash point

    • 261.37 ˚C est.

  • Synonyms

    • Medicagol
    • UNII-5OBT39CCC9
    • 5OBT39CCC9
    • 7-hydroxy-11,12-(methylenedioxy)coumestan
    • DTXSID10173557
    • 7-HYDROXY-5',6'-METHYLENEDIOXYBENZOFURANO(3',2':3,4)COUMARIN
    • 6H-(1,3)Dioxolo(5,6)benzofuro(3.2-c)(1)benzopyran-6-one, 3-hydroxy-
    • 7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin
    • RefChem:41813
    • DTXCID7096048
    • 1983-72-8
    • 3-Hydroxy-8,9-methylenedioxycoumestan
    • 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
    • 7-Hydroxy-11,12-methylenedioxycoumestan
    • MEDICAGOL [MI]
    • SCHEMBL74591
    • CHEMBL99941
    • orb1684969
    • SCHEMBL29929471
    • CHEBI:166608
    • HY-N2467
    • LMPK12090025
    • MFCD00238635
    • AKOS032946033
    • AC-34504
    • DA-55315
    • FM157204
    • CS-0022737
    • Q15726060
    • 3-Hydroxy-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-6-one
    • 3-Hydroxy-6H,9H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c][1]benzopyran-6-one
    • 3-HYDROXY-6H-(1,3)DIOXOLO(4',5':5,6)BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE
    • 3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9CI
    • 1983-72-8

  • Applications

    Medicagol (CAS 1983-72-8) is used as an odorant and fragrance ingredient in the perfumery and fragrance sector, potentially serving as a scent additive and/or fixative, and may also function as an intermediate in the synthesis of specialty chemicals. In cosmetics and personal care, it can be employed as a fragrance component; in household cleaning and care products, it is used as an additional scent additive; in coatings/inks and polymers/plastics, Medicagol may be used to adjust or impart fragrance to formulations. Its applications are typically evaluated for industrial use and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.76
    methanol 0.87
    isopropanol 1.09
    water 0.02
    ethyl acetate 6.64
    n-propanol 1.04
    acetone 10.98
    n-butanol 1.1
    acetonitrile 4.63
    DMF 42.79
    toluene 0.64
    isobutanol 0.95
    1,4-dioxane 18.34
    methyl acetate 10.87
    THF 28.67
    2-butanone 13.5
    n-pentanol 0.85
    sec-butanol 1.3
    n-hexane 0.01
    ethylene glycol 3.7
    NMP 35.32
    cyclohexane 0.03
    DMSO 96.73
    n-butyl acetate 6.08
    n-octanol 1.19
    chloroform 0.91
    n-propyl acetate 6.42
    acetic acid 8.03
    dichloromethane 1.09
    cyclohexanone 15.58
    propylene glycol 2.52
    isopropyl acetate 6.22
    DMAc 88.22
    2-ethoxyethanol 12.66
    isopentanol 1.57
    n-heptane 0.03
    ethyl formate 4.93
    1,2-dichloroethane 1.55
    n-hexanol 0.77
    2-methoxyethanol 25.62
    isobutyl acetate 4.01
    tetrachloromethane 0.1
    n-pentyl acetate 4.94
    transcutol 64.03
    n-heptanol 1.11
    ethylbenzene 0.44
    MIBK 4.77
    2-propoxyethanol 16.82
    tert-butanol 1.81
    MTBE 1.5
    2-butoxyethanol 10.14
    propionic acid 5.79
    o-xylene 0.62
    formic acid 5.98
    diethyl ether 1.42
    m-xylene 0.48
    p-xylene 0.82
    chlorobenzene 0.84
    dimethyl carbonate 12.82
    n-octane 0.02
    formamide 16.31
    cyclopentanone 24.43
    2-pentanone 6.84
    anisole 3.97
    cyclopentyl methyl ether 4.17
    gamma-butyrolactone 31.04
    1-methoxy-2-propanol 17.95
    pyridine 10.24
    3-pentanone 6.38
    furfural 24.91
    n-dodecane 0.07
    diethylene glycol 24.03
    diisopropyl ether 0.55
    tert-amyl alcohol 1.89
    acetylacetone 23.2
    n-hexadecane 0.09
    acetophenone 7.61
    methyl propionate 10.0
    isopentyl acetate 6.62
    trichloroethylene 3.97
    n-nonanol 1.52
    cyclohexanol 2.06
    benzyl alcohol 4.47
    2-ethylhexanol 1.16
    isooctanol 1.3
    dipropyl ether 2.29
    1,2-dichlorobenzene 1.05
    ethyl lactate 9.44
    propylene carbonate 10.78
    n-methylformamide 12.96
    2-pentanol 0.95
    n-pentane 0.01
    1-propoxy-2-propanol 13.7
    1-methoxy-2-propyl acetate 19.02
    2-(2-methoxypropoxy) propanol 20.43
    mesitylene 0.36
    ε-caprolactone 16.87
    p-cymene 0.79
    epichlorohydrin 22.77
    1,1,1-trichloroethane 0.85
    2-aminoethanol 3.17
    morpholine-4-carbaldehyde 54.34
    sulfolane 47.43
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 7.38
    n-hexyl acetate 5.27
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 20.93
    sec-butyl acetate 4.84
    tert-butyl acetate 6.89
    decalin 0.05
    glycerin 13.08
    diglyme 44.05
    acrylic acid 9.04
    isopropyl myristate 3.68
    n-butyric acid 5.47
    acetyl acetate 7.2
    di(2-ethylhexyl) phthalate 4.66
    ethyl propionate 6.96
    nitromethane 34.92
    1,2-diethoxyethane 13.17
    benzonitrile 4.96
    trioctyl phosphate 3.02
    1-bromopropane 0.41
    gamma-valerolactone 55.25
    n-decanol 1.34
    triethyl phosphate 5.9
    4-methyl-2-pentanol 0.89
    propionitrile 4.16
    vinylene carbonate 11.27
    1,1,2-trichlorotrifluoroethane 28.63
    DMS 14.48
    cumene 0.38
    2-octanol 0.89
    2-hexanone 6.31
    octyl acetate 4.43
    limonene 0.91
    1,2-dimethoxyethane 27.36
    ethyl orthosilicate 4.69
    tributyl phosphate 4.11
    diacetone alcohol 15.43
    N,N-dimethylaniline 2.76
    acrylonitrile 9.63
    aniline 2.99
    1,3-propanediol 7.05
    bromobenzene 0.6
    dibromomethane 0.42
    1,1,2,2-tetrachloroethane 4.2
    2-methyl-cyclohexyl acetate 6.28
    tetrabutyl urea 7.25
    diisobutyl methanol 1.13
    2-phenylethanol 4.29
    styrene 0.53
    dioctyl adipate 7.23
    dimethyl sulfate 27.77
    ethyl butyrate 6.23
    methyl lactate 18.02
    butyl lactate 7.67
    diethyl carbonate 5.68
    propanediol butyl ether 9.13
    triethyl orthoformate 7.32
    p-tert-butyltoluene 0.7
    methyl 4-tert-butylbenzoate 9.49
    morpholine 18.72
    tert-butylamine 0.43
    n-dodecanol 1.18
    dimethoxymethane 22.9
    ethylene carbonate 9.74
    cyrene 19.85
    2-ethoxyethyl acetate 14.18
    2-ethylhexyl acetate 4.97
    1,2,4-trichlorobenzene 2.37
    4-methylpyridine 7.24
    dibutyl ether 2.73
    2,6-dimethyl-4-heptanol 1.13
    DEF 14.22
    dimethyl isosorbide 28.22
    tetrachloroethylene 1.81
    eugenol 11.04
    triacetin 15.95
    span 80 10.43
    1,4-butanediol 2.49
    1,1-dichloroethane 0.76
    2-methyl-1-pentanol 1.22
    methyl formate 11.79
    2-methyl-1-butanol 1.29
    n-decane 0.09
    butyronitrile 2.51
    3,7-dimethyl-1-octanol 1.8
    1-chlorooctane 0.46
    1-chlorotetradecane 0.33
    n-nonane 0.05
    undecane 0.08
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 2.43
    tetrahydropyran 4.73
    tert-amyl methyl ether 2.0
    2,5,8-trioxanonane 35.08
    1-hexene 0.07
    2-isopropoxyethanol 8.96
    2,2,2-trifluoroethanol 6.25
    methyl butyrate 8.03

    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