Glabrocoumarone B

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  • Identifiers

    CAS number
    164123-54-0

    Molecular formula
    C19H16O4

    SMILES
    CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.37%
    Sweet 43.58%
    Spicy 33.7%
    Fruity 32.08%
    Medicinal 28.71%
    Smoky 28.0%
    Animal 27.51%
    Vanilla 26.03%
    Powdery 25.37%
    Burnt 24.07%

     

    Flavor
    Bitter 94.22%
    Cedarleaf 20.18%
    Parsley 19.89%
    Very strong 19.62%
    Indole 19.56%
    Lovage 19.31%
    Ripe apricot 19.16%
    Sweet-like 18.95%
    Red fruit 18.93%
    Eugenol 18.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.53 (weak base)

    Molecular weight
    308.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    716°C

    Melting point expt.

    • 168 - 169 °C

    Flash point

    • 222.65 ˚C est.

  • Synonyms

    • Glabrocoumarone B
    • UNII-MM2Q83EZ8W
    • MM2Q83EZ8W
    • 2H-1-Benzopyran-5-ol, 6-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-
    • RefChem:37167
    • Glyinflanin H
    • 164123-54-0
    • CHEMBL233766
    • 6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol
    • 6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol
    • CHEBI:85109
    • 6-(6-hydroxybenzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol
    • DTXSID301178299
    • BDBM50213491
    • Q27158336
    • 6-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol
    • 6,2'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']-2-arylbenzofuran
    • 6-(6-Hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-1-benzopyran-5-ol
    • 6-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 9CI
    • 164123-54-0

  • Applications

    Glabrocoumarone B (CAS 164123-54-0) is typically encountered in fragrance chemistry as an aromatic compound that can function as an odorant or fragrance ingredient and may serve as an intermediate for the synthesis of other coumarin- or aroma-related materials. In perfumery and cosmetics/personal care, it may be used to impart or stabilize vanilla-like or sweet notes; in household products such as cleaners and air fresheners, it can contribute scent to formulations; in coatings, inks, and polymers/plastics it may be employed as a fragrance additive or a chemical building block during formulation; and in broader industrial manufacturing it can serve as an intermediate for aroma-related syntheses. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.7
    methanol 13.35
    isopropanol 8.0
    water 0.02
    ethyl acetate 16.03
    n-propanol 9.29
    acetone 51.74
    n-butanol 8.96
    acetonitrile 16.14
    DMF 129.78
    toluene 1.82
    isobutanol 8.95
    1,4-dioxane 88.67
    methyl acetate 31.91
    THF 234.35
    2-butanone 43.43
    n-pentanol 10.23
    sec-butanol 8.53
    n-hexane 0.06
    ethylene glycol 7.97
    NMP 39.78
    cyclohexane 0.1
    DMSO 232.96
    n-butyl acetate 16.9
    n-octanol 12.65
    chloroform 13.0
    n-propyl acetate 19.43
    acetic acid 24.79
    dichloromethane 11.48
    cyclohexanone 41.55
    propylene glycol 19.72
    isopropyl acetate 15.03
    DMAc 134.55
    2-ethoxyethanol 68.0
    isopentanol 11.01
    n-heptane 0.17
    ethyl formate 13.03
    1,2-dichloroethane 9.63
    n-hexanol 7.15
    2-methoxyethanol 110.28
    isobutyl acetate 17.24
    tetrachloromethane 0.53
    n-pentyl acetate 20.28
    transcutol 399.81
    n-heptanol 8.8
    ethylbenzene 1.41
    MIBK 19.37
    2-propoxyethanol 89.02
    tert-butanol 14.96
    MTBE 12.57
    2-butoxyethanol 43.19
    propionic acid 14.18
    o-xylene 1.25
    formic acid 9.22
    diethyl ether 6.67
    m-xylene 1.59
    p-xylene 2.58
    chlorobenzene 4.5
    dimethyl carbonate 22.16
    n-octane 0.17
    formamide 25.08
    cyclopentanone 77.97
    2-pentanone 23.18
    anisole 18.62
    cyclopentyl methyl ether 20.71
    gamma-butyrolactone 81.62
    1-methoxy-2-propanol 97.09
    pyridine 28.02
    3-pentanone 16.66
    furfural 53.75
    n-dodecane 0.49
    diethylene glycol 83.95
    diisopropyl ether 2.69
    tert-amyl alcohol 11.36
    acetylacetone 50.32
    n-hexadecane 0.59
    acetophenone 18.87
    methyl propionate 22.82
    isopentyl acetate 19.64
    trichloroethylene 30.31
    n-nonanol 14.27
    cyclohexanol 7.76
    benzyl alcohol 14.88
    2-ethylhexanol 6.67
    isooctanol 9.12
    dipropyl ether 10.87
    1,2-dichlorobenzene 5.23
    ethyl lactate 21.37
    propylene carbonate 24.98
    n-methylformamide 39.36
    2-pentanol 5.68
    n-pentane 0.04
    1-propoxy-2-propanol 56.19
    1-methoxy-2-propyl acetate 46.87
    2-(2-methoxypropoxy) propanol 77.11
    mesitylene 1.12
    ε-caprolactone 34.52
    p-cymene 2.16
    epichlorohydrin 118.8
    1,1,1-trichloroethane 5.7
    2-aminoethanol 14.47
    morpholine-4-carbaldehyde 115.19
    sulfolane 107.64
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 41.15
    n-hexyl acetate 31.2
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 109.78
    sec-butyl acetate 13.03
    tert-butyl acetate 21.56
    decalin 0.23
    glycerin 47.11
    diglyme 177.08
    acrylic acid 15.56
    isopropyl myristate 15.57
    n-butyric acid 16.97
    acetyl acetate 14.49
    di(2-ethylhexyl) phthalate 17.68
    ethyl propionate 16.73
    nitromethane 98.13
    1,2-diethoxyethane 76.86
    benzonitrile 12.68
    trioctyl phosphate 12.11
    1-bromopropane 2.33
    gamma-valerolactone 142.02
    n-decanol 11.03
    triethyl phosphate 11.79
    4-methyl-2-pentanol 5.99
    propionitrile 13.26
    vinylene carbonate 25.42
    1,1,2-trichlorotrifluoroethane 63.02
    DMS 34.29
    cumene 1.46
    2-octanol 7.22
    2-hexanone 25.69
    octyl acetate 19.89
    limonene 2.75
    1,2-dimethoxyethane 135.9
    ethyl orthosilicate 11.56
    tributyl phosphate 15.32
    diacetone alcohol 42.65
    N,N-dimethylaniline 10.16
    acrylonitrile 23.21
    aniline 7.21
    1,3-propanediol 27.3
    bromobenzene 3.61
    dibromomethane 3.61
    1,1,2,2-tetrachloroethane 26.49
    2-methyl-cyclohexyl acetate 17.46
    tetrabutyl urea 23.03
    diisobutyl methanol 5.64
    2-phenylethanol 15.64
    styrene 2.02
    dioctyl adipate 27.92
    dimethyl sulfate 38.65
    ethyl butyrate 14.83
    methyl lactate 34.97
    butyl lactate 26.76
    diethyl carbonate 11.55
    propanediol butyl ether 55.7
    triethyl orthoformate 18.92
    p-tert-butyltoluene 2.22
    methyl 4-tert-butylbenzoate 28.29
    morpholine 99.92
    tert-butylamine 3.68
    n-dodecanol 8.18
    dimethoxymethane 109.53
    ethylene carbonate 20.08
    cyrene 51.44
    2-ethoxyethyl acetate 48.99
    2-ethylhexyl acetate 14.09
    1,2,4-trichlorobenzene 9.18
    4-methylpyridine 16.89
    dibutyl ether 19.96
    2,6-dimethyl-4-heptanol 5.64
    DEF 26.54
    dimethyl isosorbide 115.26
    tetrachloroethylene 8.32
    eugenol 34.93
    triacetin 50.67
    span 80 43.08
    1,4-butanediol 13.15
    1,1-dichloroethane 5.99
    2-methyl-1-pentanol 10.44
    methyl formate 36.85
    2-methyl-1-butanol 9.36
    n-decane 0.72
    butyronitrile 10.45
    3,7-dimethyl-1-octanol 13.17
    1-chlorooctane 4.34
    1-chlorotetradecane 2.24
    n-nonane 0.49
    undecane 0.58
    tert-butylcyclohexane 0.24
    cyclooctane 0.07
    cyclopentanol 13.5
    tetrahydropyran 29.18
    tert-amyl methyl ether 10.31
    2,5,8-trioxanonane 136.81
    1-hexene 0.52
    2-isopropoxyethanol 49.25
    2,2,2-trifluoroethanol 8.51
    methyl butyrate 21.62

    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