Hispaglabridin A

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  • Identifiers

    CAS number
    68978-03-0

    Molecular formula
    C25H28O4

    SMILES
    CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.87%
    Phenolic 44.03%
    Sweet 39.47%
    Smoky 28.09%
    Woody 25.85%
    Balsamic 24.39%
    Animal 22.83%
    Leathery 22.06%
    Powdery 21.49%
    Medicinal 21.35%

     

    Flavor
    Bitter 81.01%
    Cedarleaf 20.26%
    Parsley 20.23%
    Lovage 20.01%
    Ripe apricot 18.68%
    Basil 18.48%
    Red fruit 18.42%
    Thymol 18.41%
    Eugenol 18.29%
    Outdoor 18.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    9.48 (weak base)

    Molecular weight
    392.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1049°C

    Flash point

    • 233.78 ˚C est.

  • Synonyms

    • Hispaglabridin A
    • 68978-03-0
    • UNII-DQ76ZS34U8
    • DQ76ZS34U8
    • CHEBI:5730
    • 4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:4,3-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
    • 1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-
    • 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
    • 4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
    • 4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
    • RefChem:38389
    • 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
    • CHEMBL464581
    • orb1983129
    • SCHEMBL24074935
    • DTXSID00988738
    • BDBM50267181
    • LMPK12080013
    • HY-142099
    • CS-0375784
    • Q27106874
    • 4-(8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
    • 68978-03-0

  • Applications

    Hispaglabridin A (CAS 68978-03-0) is a natural product that is commonly evaluated as a pharmaceutical lead in drug discovery, explored for cosmetic/personal care applications as an antioxidant or skin-conditioning ingredient, and used as an intermediate or building block in organic synthesis. It is also studied for antioxidant activity in materials science and potential stabilizing roles in polymers or coatings, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.34
    methanol 7.1
    isopropanol 5.85
    water 0.01
    ethyl acetate 27.46
    n-propanol 8.72
    acetone 22.4
    n-butanol 10.58
    acetonitrile 6.52
    DMF 23.94
    toluene 21.56
    isobutanol 7.13
    1,4-dioxane 54.83
    methyl acetate 21.67
    THF 127.6
    2-butanone 31.9
    n-pentanol 10.03
    sec-butanol 5.38
    n-hexane 0.47
    ethylene glycol 1.03
    NMP 28.16
    cyclohexane 1.03
    DMSO 32.09
    n-butyl acetate 28.26
    n-octanol 9.99
    chloroform 163.28
    n-propyl acetate 21.62
    acetic acid 19.75
    dichloromethane 99.35
    cyclohexanone 54.8
    propylene glycol 2.18
    isopropyl acetate 24.42
    DMAc 75.06
    2-ethoxyethanol 24.5
    isopentanol 12.44
    n-heptane 0.79
    ethyl formate 12.56
    1,2-dichloroethane 48.25
    n-hexanol 13.6
    2-methoxyethanol 28.09
    isobutyl acetate 22.62
    tetrachloromethane 6.87
    n-pentyl acetate 29.82
    transcutol 150.18
    n-heptanol 12.01
    ethylbenzene 8.13
    MIBK 24.76
    2-propoxyethanol 52.73
    tert-butanol 8.38
    MTBE 13.44
    2-butoxyethanol 36.1
    propionic acid 10.67
    o-xylene 9.13
    formic acid 5.09
    diethyl ether 15.77
    m-xylene 11.85
    p-xylene 10.97
    chlorobenzene 28.72
    dimethyl carbonate 21.52
    n-octane 0.51
    formamide 8.38
    cyclopentanone 56.31
    2-pentanone 27.3
    anisole 24.24
    cyclopentyl methyl ether 30.61
    gamma-butyrolactone 48.64
    1-methoxy-2-propanol 28.12
    pyridine 50.67
    3-pentanone 26.25
    furfural 44.21
    n-dodecane 0.73
    diethylene glycol 24.18
    diisopropyl ether 5.91
    tert-amyl alcohol 7.14
    acetylacetone 39.31
    n-hexadecane 0.87
    acetophenone 26.21
    methyl propionate 26.39
    isopentyl acetate 32.97
    trichloroethylene 134.73
    n-nonanol 12.28
    cyclohexanol 10.49
    benzyl alcohol 18.69
    2-ethylhexanol 11.52
    isooctanol 11.89
    dipropyl ether 16.13
    1,2-dichlorobenzene 27.76
    ethyl lactate 14.01
    propylene carbonate 26.0
    n-methylformamide 10.0
    2-pentanol 5.97
    n-pentane 0.48
    1-propoxy-2-propanol 34.38
    1-methoxy-2-propyl acetate 51.4
    2-(2-methoxypropoxy) propanol 40.34
    mesitylene 6.08
    ε-caprolactone 45.19
    p-cymene 7.54
    epichlorohydrin 94.78
    1,1,1-trichloroethane 39.15
    2-aminoethanol 3.19
    morpholine-4-carbaldehyde 61.11
    sulfolane 51.76
    2,2,4-trimethylpentane 0.57
    2-methyltetrahydrofuran 36.46
    n-hexyl acetate 33.68
    isooctane 0.5
    2-(2-butoxyethoxy)ethanol 56.35
    sec-butyl acetate 19.87
    tert-butyl acetate 28.58
    decalin 1.08
    glycerin 5.64
    diglyme 103.66
    acrylic acid 10.49
    isopropyl myristate 16.31
    n-butyric acid 24.11
    acetyl acetate 26.46
    di(2-ethylhexyl) phthalate 19.72
    ethyl propionate 22.42
    nitromethane 36.28
    1,2-diethoxyethane 46.91
    benzonitrile 18.44
    trioctyl phosphate 13.57
    1-bromopropane 20.12
    gamma-valerolactone 95.98
    n-decanol 8.92
    triethyl phosphate 16.28
    4-methyl-2-pentanol 7.29
    propionitrile 11.19
    vinylene carbonate 31.17
    1,1,2-trichlorotrifluoroethane 54.52
    DMS 31.82
    cumene 6.24
    2-octanol 7.02
    2-hexanone 23.74
    octyl acetate 19.59
    limonene 8.13
    1,2-dimethoxyethane 56.51
    ethyl orthosilicate 17.26
    tributyl phosphate 15.8
    diacetone alcohol 28.8
    N,N-dimethylaniline 16.25
    acrylonitrile 13.71
    aniline 20.25
    1,3-propanediol 9.49
    bromobenzene 33.45
    dibromomethane 53.25
    1,1,2,2-tetrachloroethane 99.68
    2-methyl-cyclohexyl acetate 26.33
    tetrabutyl urea 21.56
    diisobutyl methanol 8.11
    2-phenylethanol 26.74
    styrene 10.04
    dioctyl adipate 26.09
    dimethyl sulfate 27.81
    ethyl butyrate 23.12
    methyl lactate 14.51
    butyl lactate 22.41
    diethyl carbonate 17.31
    propanediol butyl ether 22.52
    triethyl orthoformate 23.85
    p-tert-butyltoluene 7.21
    methyl 4-tert-butylbenzoate 34.2
    morpholine 51.06
    tert-butylamine 4.15
    n-dodecanol 6.46
    dimethoxymethane 47.12
    ethylene carbonate 27.45
    cyrene 33.82
    2-ethoxyethyl acetate 53.37
    2-ethylhexyl acetate 26.86
    1,2,4-trichlorobenzene 37.48
    4-methylpyridine 39.72
    dibutyl ether 15.87
    2,6-dimethyl-4-heptanol 8.11
    DEF 27.28
    dimethyl isosorbide 70.05
    tetrachloroethylene 52.62
    eugenol 33.1
    triacetin 41.72
    span 80 29.54
    1,4-butanediol 3.62
    1,1-dichloroethane 38.38
    2-methyl-1-pentanol 12.34
    methyl formate 10.15
    2-methyl-1-butanol 9.45
    n-decane 1.3
    butyronitrile 11.55
    3,7-dimethyl-1-octanol 12.12
    1-chlorooctane 6.83
    1-chlorotetradecane 3.07
    n-nonane 0.92
    undecane 0.94
    tert-butylcyclohexane 0.96
    cyclooctane 0.52
    cyclopentanol 9.17
    tetrahydropyran 39.6
    tert-amyl methyl ether 11.12
    2,5,8-trioxanonane 73.09
    1-hexene 2.81
    2-isopropoxyethanol 23.1
    2,2,2-trifluoroethanol 6.24
    methyl butyrate 24.86

    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