2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one

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  • Identifiers

    CAS number
    62949-93-3

    Molecular formula
    C25H26O7

    SMILES
    CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 41.01%
    Sweet 36.87%
    Odorless 31.77%
    Fruity 28.92%
    Woody 27.88%
    Spicy 27.62%
    Balsamic 26.75%
    Animal 25.14%
    Powdery 24.64%
    Dry 24.39%

     

    Flavor
    Bitter 90.09%
    Bland 22.19%
    Odorless 21.1%
    Cedarleaf 20.45%
    Parsley 19.77%
    Sweet-like 19.06%
    Lovage 19.04%
    Ripe apricot 18.92%
    Red fruit 18.91%
    Heather 18.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    10.14 (weak base)

    Molecular weight
    438.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1905°C

    Melting point expt.

    • 215 - 216 °C

    Flash point

    • 284.39 ˚C est.

  • Synonyms

    • Morusinol
    • 62949-93-3
    • Oxydihydromorusin
    • Oxydihydromorusi
    • 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
    • IA6I4SG21V
    • DTXSID80212149
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
    • 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYLPYRANO(2,3-H)CHROMEN-4-ONE
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one
    • RefChem:909092
    • DTXCID30134640
    • CHEMBL1719948
    • Oxyhydromorusin
    • 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one
    • 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one
    • 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo[1,2-b:4,3-b']dipyran-4-one
    • UNII-IA6I4SG21V
    • MLS000697725
    • SCHEMBL5918073
    • CHEBI:175531
    • HMS2267M17
    • HY-N2299
    • BDBM50343138
    • LMPK12110919
    • MFCD20274678
    • AKOS032948831
    • FS-8902
    • NCGC00247530-01
    • DA-65616
    • SMR000470983
    • CS-0019626
    • C17868
    • B0005-190275
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
    • 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYL-
    • 62949-93-3

  • Applications

    Chemical name: 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one, CAS number: 62949-93-3. In practical terms, the compound is primarily considered as an intermediate in the synthesis of polyphenolic dyes and pigments; it may be evaluated as an antioxidant additive and stabilizer in polymer, coating, and cosmetic formulations; it is also explored as an odor-active compound or fragrance precursor for perfumery; it may function as a UV-absorber or stabilizer in coatings and plastics; and it can serve as a synthetic building block in pharmaceutical or agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.83
    methanol 51.5
    isopropanol 11.8
    water 0.26
    ethyl acetate 18.92
    n-propanol 21.71
    acetone 48.73
    n-butanol 9.97
    acetonitrile 26.36
    DMF 451.69
    toluene 1.86
    isobutanol 11.42
    1,4-dioxane 49.74
    methyl acetate 40.07
    THF 120.71
    2-butanone 37.0
    n-pentanol 10.64
    sec-butanol 9.15
    n-hexane 0.13
    ethylene glycol 65.77
    NMP 331.57
    cyclohexane 0.14
    DMSO 643.6
    n-butyl acetate 18.1
    n-octanol 6.42
    chloroform 19.73
    n-propyl acetate 24.9
    acetic acid 177.61
    dichloromethane 17.66
    cyclohexanone 41.42
    propylene glycol 109.78
    isopropyl acetate 12.6
    DMAc 383.65
    2-ethoxyethanol 106.12
    isopentanol 7.75
    n-heptane 0.14
    ethyl formate 28.32
    1,2-dichloroethane 13.54
    n-hexanol 5.36
    2-methoxyethanol 219.37
    isobutyl acetate 17.87
    tetrachloromethane 1.35
    n-pentyl acetate 16.73
    transcutol 388.05
    n-heptanol 6.17
    ethylbenzene 1.21
    MIBK 13.29
    2-propoxyethanol 113.8
    tert-butanol 11.63
    MTBE 5.01
    2-butoxyethanol 53.97
    propionic acid 66.51
    o-xylene 1.43
    formic acid 156.24
    diethyl ether 4.68
    m-xylene 1.51
    p-xylene 2.09
    chlorobenzene 3.96
    dimethyl carbonate 63.56
    n-octane 0.1
    formamide 158.7
    cyclopentanone 111.63
    2-pentanone 19.35
    anisole 11.27
    cyclopentyl methyl ether 16.08
    gamma-butyrolactone 194.72
    1-methoxy-2-propanol 163.64
    pyridine 30.47
    3-pentanone 15.98
    furfural 130.2
    n-dodecane 0.16
    diethylene glycol 175.53
    diisopropyl ether 1.35
    tert-amyl alcohol 9.05
    acetylacetone 51.83
    n-hexadecane 0.18
    acetophenone 23.54
    methyl propionate 45.03
    isopentyl acetate 17.98
    trichloroethylene 43.07
    n-nonanol 6.63
    cyclohexanol 6.85
    benzyl alcohol 19.96
    2-ethylhexanol 3.73
    isooctanol 5.55
    dipropyl ether 6.11
    1,2-dichlorobenzene 5.42
    ethyl lactate 48.76
    propylene carbonate 73.18
    n-methylformamide 189.22
    2-pentanol 4.75
    n-pentane 0.1
    1-propoxy-2-propanol 74.58
    1-methoxy-2-propyl acetate 60.2
    2-(2-methoxypropoxy) propanol 85.11
    mesitylene 0.9
    ε-caprolactone 58.23
    p-cymene 1.52
    epichlorohydrin 144.89
    1,1,1-trichloroethane 7.99
    2-aminoethanol 78.5
    morpholine-4-carbaldehyde 336.52
    sulfolane 363.46
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 24.79
    n-hexyl acetate 20.27
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 115.94
    sec-butyl acetate 12.52
    tert-butyl acetate 16.22
    decalin 0.16
    glycerin 252.11
    diglyme 166.44
    acrylic acid 99.83
    isopropyl myristate 8.3
    n-butyric acid 41.45
    acetyl acetate 18.55
    di(2-ethylhexyl) phthalate 17.66
    ethyl propionate 19.51
    nitromethane 348.65
    1,2-diethoxyethane 34.03
    benzonitrile 17.07
    trioctyl phosphate 12.01
    1-bromopropane 3.11
    gamma-valerolactone 269.26
    n-decanol 4.85
    triethyl phosphate 14.58
    4-methyl-2-pentanol 3.57
    propionitrile 18.51
    vinylene carbonate 73.98
    1,1,2-trichlorotrifluoroethane 225.37
    DMS 47.16
    cumene 1.11
    2-octanol 3.65
    2-hexanone 19.2
    octyl acetate 12.55
    limonene 1.81
    1,2-dimethoxyethane 112.42
    ethyl orthosilicate 11.67
    tributyl phosphate 16.32
    diacetone alcohol 51.5
    N,N-dimethylaniline 9.53
    acrylonitrile 46.94
    aniline 9.02
    1,3-propanediol 65.44
    bromobenzene 3.04
    dibromomethane 6.79
    1,1,2,2-tetrachloroethane 36.52
    2-methyl-cyclohexyl acetate 17.34
    tetrabutyl urea 24.25
    diisobutyl methanol 2.95
    2-phenylethanol 15.57
    styrene 1.59
    dioctyl adipate 21.77
    dimethyl sulfate 151.15
    ethyl butyrate 15.18
    methyl lactate 124.82
    butyl lactate 42.35
    diethyl carbonate 13.33
    propanediol butyl ether 100.03
    triethyl orthoformate 17.87
    p-tert-butyltoluene 1.54
    methyl 4-tert-butylbenzoate 35.0
    morpholine 88.03
    tert-butylamine 2.65
    n-dodecanol 3.49
    dimethoxymethane 153.26
    ethylene carbonate 51.04
    cyrene 102.23
    2-ethoxyethyl acetate 45.94
    2-ethylhexyl acetate 12.5
    1,2,4-trichlorobenzene 12.1
    4-methylpyridine 22.73
    dibutyl ether 5.83
    2,6-dimethyl-4-heptanol 2.95
    DEF 48.16
    dimethyl isosorbide 144.93
    tetrachloroethylene 14.49
    eugenol 46.49
    triacetin 66.63
    span 80 58.21
    1,4-butanediol 32.39
    1,1-dichloroethane 8.01
    2-methyl-1-pentanol 7.65
    methyl formate 157.14
    2-methyl-1-butanol 8.4
    n-decane 0.23
    butyronitrile 10.89
    3,7-dimethyl-1-octanol 6.11
    1-chlorooctane 1.45
    1-chlorotetradecane 0.75
    n-nonane 0.18
    undecane 0.19
    tert-butylcyclohexane 0.15
    cyclooctane 0.07
    cyclopentanol 16.27
    tetrahydropyran 14.28
    tert-amyl methyl ether 5.23
    2,5,8-trioxanonane 129.98
    1-hexene 0.7
    2-isopropoxyethanol 54.23
    2,2,2-trifluoroethanol 67.2
    methyl butyrate 29.52

    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