Isoglycycoumarin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    117038-82-1

    Molecular formula
    C21H20O6

    SMILES
    CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.12%
    Sweet 38.93%
    Spicy 32.53%
    Vanilla 28.32%
    Odorless 27.92%
    Smoky 27.64%
    Powdery 26.61%
    Medicinal 26.05%
    Animal 25.63%
    Woody 25.59%

     

    Flavor
    Bitter 94.03%
    Parsley 20.34%
    Cedarleaf 20.32%
    Bland 20.26%
    Lovage 19.37%
    Ripe apricot 19.17%
    Eugenol 19.15%
    Red fruit 18.94%
    Sweet-like 18.82%
    Very strong 18.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    9.46 (weak base)

    Molecular weight
    368.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    726°C

    Melting point expt.

    • 235 °C

    Flash point

    • 256.9 ˚C est.

  • Synonyms

    • Isoglycycoumarin
    • 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
    • 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano(3,2-g)chromen-8-one
    • RefChem:1087552
    • 117038-82-1
    • orb1709394
    • CHEMBL3809065
    • SCHEMBL27827659
    • CHEBI:175735
    • DTXSID701115603
    • HY-N6989
    • LMPK12160020
    • AKOS040733469
    • DA-54422
    • CS-0101436
    • 3-(2,4-Dihydroxyphenyl)-5-methoxy-8,8-dimethyl-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one
    • 3-(2,4-Dihydroxyphenyl)-7,8-dihydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']bipyran-2-one, 9CI
    • 3-(2,4-Dihydroxyphenyl)-7,8-dihydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-ba(2)]dipyran-2-one
    • 117038-82-1

  • Applications

    Isoglycycoumarin (CAS 117038-82-1) is a coumarin-derived compound that serves as a useful building block in fine chemicals; real-world applications being considered include: as a fragrance ingredient in perfumery; as an additive or aroma component in cosmetics and personal care; as a pharmaceutical intermediate or precursor in organic synthesis; as a building block for specialty polymers and materials in industrial manufacturing; and as an intermediate or functional component in coatings or inks, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.94
    methanol 11.83
    isopropanol 10.82
    water 0.01
    ethyl acetate 25.26
    n-propanol 13.96
    acetone 41.23
    n-butanol 11.51
    acetonitrile 16.1
    DMF 126.32
    toluene 3.1
    isobutanol 10.56
    1,4-dioxane 35.56
    methyl acetate 32.64
    THF 139.66
    2-butanone 43.47
    n-pentanol 6.19
    sec-butanol 9.3
    n-hexane 0.1
    ethylene glycol 6.52
    NMP 108.56
    cyclohexane 0.23
    DMSO 182.92
    n-butyl acetate 15.98
    n-octanol 2.26
    chloroform 64.52
    n-propyl acetate 14.91
    acetic acid 54.35
    dichloromethane 48.05
    cyclohexanone 50.59
    propylene glycol 7.73
    isopropyl acetate 16.8
    DMAc 193.11
    2-ethoxyethanol 31.5
    isopentanol 10.73
    n-heptane 0.1
    ethyl formate 18.14
    1,2-dichloroethane 31.98
    n-hexanol 4.71
    2-methoxyethanol 69.44
    isobutyl acetate 10.73
    tetrachloromethane 2.97
    n-pentyl acetate 9.86
    transcutol 78.06
    n-heptanol 3.44
    ethylbenzene 1.5
    MIBK 16.4
    2-propoxyethanol 44.15
    tert-butanol 11.96
    MTBE 8.38
    2-butoxyethanol 20.48
    propionic acid 22.76
    o-xylene 2.15
    formic acid 22.55
    diethyl ether 9.25
    m-xylene 2.11
    p-xylene 2.28
    chlorobenzene 7.28
    dimethyl carbonate 28.25
    n-octane 0.07
    formamide 34.97
    cyclopentanone 86.19
    2-pentanone 28.29
    anisole 9.42
    cyclopentyl methyl ether 21.1
    gamma-butyrolactone 93.05
    1-methoxy-2-propanol 46.58
    pyridine 31.54
    3-pentanone 21.01
    furfural 57.43
    n-dodecane 0.11
    diethylene glycol 39.66
    diisopropyl ether 2.23
    tert-amyl alcohol 9.85
    acetylacetone 36.66
    n-hexadecane 0.13
    acetophenone 14.98
    methyl propionate 32.35
    isopentyl acetate 16.43
    trichloroethylene 86.67
    n-nonanol 2.78
    cyclohexanol 10.62
    benzyl alcohol 12.52
    2-ethylhexanol 3.62
    isooctanol 3.4
    dipropyl ether 5.07
    1,2-dichlorobenzene 8.3
    ethyl lactate 14.39
    propylene carbonate 35.2
    n-methylformamide 47.61
    2-pentanol 5.48
    n-pentane 0.12
    1-propoxy-2-propanol 25.31
    1-methoxy-2-propyl acetate 31.63
    2-(2-methoxypropoxy) propanol 27.01
    mesitylene 1.2
    ε-caprolactone 44.64
    p-cymene 1.84
    epichlorohydrin 119.88
    1,1,1-trichloroethane 20.77
    2-aminoethanol 12.14
    morpholine-4-carbaldehyde 98.36
    sulfolane 120.25
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 38.61
    n-hexyl acetate 10.41
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 29.54
    sec-butyl acetate 10.97
    tert-butyl acetate 17.22
    decalin 0.21
    glycerin 22.33
    diglyme 62.4
    acrylic acid 26.39
    isopropyl myristate 5.13
    n-butyric acid 30.41
    acetyl acetate 18.45
    di(2-ethylhexyl) phthalate 8.4
    ethyl propionate 16.94
    nitromethane 103.85
    1,2-diethoxyethane 17.65
    benzonitrile 12.55
    trioctyl phosphate 5.48
    1-bromopropane 9.45
    gamma-valerolactone 117.56
    n-decanol 2.14
    triethyl phosphate 10.83
    4-methyl-2-pentanol 4.29
    propionitrile 16.67
    vinylene carbonate 35.25
    1,1,2-trichlorotrifluoroethane 87.22
    DMS 21.65
    cumene 1.29
    2-octanol 1.97
    2-hexanone 15.75
    octyl acetate 6.64
    limonene 2.46
    1,2-dimethoxyethane 50.84
    ethyl orthosilicate 9.26
    tributyl phosphate 7.55
    diacetone alcohol 29.52
    N,N-dimethylaniline 6.65
    acrylonitrile 27.1
    aniline 11.48
    1,3-propanediol 23.36
    bromobenzene 5.88
    dibromomethane 21.02
    1,1,2,2-tetrachloroethane 65.8
    2-methyl-cyclohexyl acetate 12.58
    tetrabutyl urea 11.35
    diisobutyl methanol 2.97
    2-phenylethanol 13.05
    styrene 1.87
    dioctyl adipate 10.9
    dimethyl sulfate 57.75
    ethyl butyrate 12.46
    methyl lactate 29.06
    butyl lactate 12.47
    diethyl carbonate 10.76
    propanediol butyl ether 13.31
    triethyl orthoformate 11.9
    p-tert-butyltoluene 1.65
    methyl 4-tert-butylbenzoate 16.74
    morpholine 59.95
    tert-butylamine 3.63
    n-dodecanol 1.66
    dimethoxymethane 68.82
    ethylene carbonate 30.34
    cyrene 27.42
    2-ethoxyethyl acetate 21.35
    2-ethylhexyl acetate 11.98
    1,2,4-trichlorobenzene 14.0
    4-methylpyridine 28.2
    dibutyl ether 3.55
    2,6-dimethyl-4-heptanol 2.97
    DEF 38.33
    dimethyl isosorbide 46.26
    tetrachloroethylene 30.04
    eugenol 17.26
    triacetin 19.6
    span 80 15.52
    1,4-butanediol 6.67
    1,1-dichloroethane 24.29
    2-methyl-1-pentanol 6.68
    methyl formate 35.98
    2-methyl-1-butanol 10.3
    n-decane 0.16
    butyronitrile 13.99
    3,7-dimethyl-1-octanol 3.53
    1-chlorooctane 1.1
    1-chlorotetradecane 0.57
    n-nonane 0.11
    undecane 0.13
    tert-butylcyclohexane 0.17
    cyclooctane 0.08
    cyclopentanol 15.75
    tetrahydropyran 26.45
    tert-amyl methyl ether 7.88
    2,5,8-trioxanonane 45.26
    1-hexene 0.73
    2-isopropoxyethanol 18.85
    2,2,2-trifluoroethanol 18.62
    methyl butyrate 21.42

    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