Orobol

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  • Identifiers

    CAS number
    480-23-9

    Molecular formula
    C15H10O6

    SMILES
    C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 61.83%
    Odorless 61.06%
    Burnt 38.9%
    Medicinal 26.88%
    Smoky 26.57%
    Spicy 22.76%
    Savory 20.23%
    Bitter 19.48%
    Balsamic 18.54%
    Vanilla 17.38%

     

    Flavor
    Bitter 95.31%
    Odorless 23.55%
    Sweet-like 20.82%
    Very strong 20.49%
    Cedarleaf 20.25%
    Indole 20.03%
    Nitrile 19.91%
    Rotten 19.63%
    Lovage 19.44%
    Eugenol 19.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.92 (weak base)

    Molecular weight
    286.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    728°C

    Flash point

    • 251.02 ˚C est.

  • Synonyms

    • Orobol
    • 480-23-9
    • Isoluteolin
    • 3',4',5,7-Tetrahydroxyisoflavone
    • 3'-hydroxygenistein
    • 5,7,3',4'-Tetrahydroxyisoflavone
    • Norsantal
    • 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • LU8UZM1T51
    • CHEBI:69437
    • NSC-678114
    • 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-
    • DTXSID20197380
    • RefChem:168568
    • DTXCID30119871
    • 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
    • NSC678114
    • Isoflavone, 3',4',5,7-tetrahydroxy-
    • 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
    • Santol
    • 3'-hydroxy-genistein
    • UNII-LU8UZM1T51
    • BRN 0292790
    • 5,7-Dihydroxy-3-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one
    • NSC 678114
    • 5-18-05-00318 (Beilstein Handbook Reference)
    • SCHEMBL662881
    • CHEMBL241609
    • orb1297257
    • SCHEMBL29612434
    • SCHEMBL30509120
    • 5,3',4'-Tetrahydroxyisoflavone
    • GLXC-17802
    • HY-N3127
    • 3',4'.5,7-Tetrahydroxyisoflavone
    • BDBM50025463
    • LMPK12050251
    • AKOS024284499
    • FS-9917
    • DA-56487
    • FO137892
    • ST077113
    • CS-0023317
    • NS00116304
    • E88810
    • Q7103718
    • 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one
    • 480-23-9

  • Applications

    Orobol (CAS 480-23-9) is a naturally occurring flavonoid that is often evaluated as a research chemical and synthetic intermediate. In practice, it may serve as an antioxidant additive in cosmetics and personal care formulations, as a stabilizing component in coatings and polymer formulations, and as a scaffold or lead compound in pharmaceutical research and development. It is commonly used as or studied for producing flavonoid derivatives in chemical manufacturing, and may function as a reference or starting material in analytical or method development within laboratories.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.38
    methanol 6.44
    isopropanol 10.13
    water 0.0
    ethyl acetate 4.78
    n-propanol 11.5
    acetone 3.59
    n-butanol 11.63
    acetonitrile 1.35
    DMF 62.33
    toluene 0.09
    isobutanol 4.8
    1,4-dioxane 6.64
    methyl acetate 4.36
    THF 71.07
    2-butanone 14.49
    n-pentanol 5.58
    sec-butanol 11.51
    n-hexane 0.01
    ethylene glycol 11.79
    NMP 34.4
    cyclohexane 0.0
    DMSO 630.48
    n-butyl acetate 2.95
    n-octanol 1.11
    chloroform 0.0
    n-propyl acetate 3.82
    acetic acid 5.06
    dichloromethane 0.0
    cyclohexanone 9.86
    propylene glycol 20.15
    isopropyl acetate 3.5
    DMAc 75.91
    2-ethoxyethanol 57.08
    isopentanol 8.02
    n-heptane 0.02
    ethyl formate 2.59
    1,2-dichloroethane 0.02
    n-hexanol 2.43
    2-methoxyethanol 158.3
    isobutyl acetate 1.02
    tetrachloromethane 0.0
    n-pentyl acetate 2.11
    transcutol 93.05
    n-heptanol 1.68
    ethylbenzene 0.08
    MIBK 4.81
    2-propoxyethanol 49.31
    tert-butanol 10.87
    MTBE 2.02
    2-butoxyethanol 15.57
    propionic acid 5.64
    o-xylene 0.1
    formic acid 5.46
    diethyl ether 1.5
    m-xylene 0.11
    p-xylene 0.09
    chlorobenzene 0.02
    dimethyl carbonate 2.93
    n-octane 0.01
    formamide 18.92
    cyclopentanone 26.28
    2-pentanone 10.49
    anisole 0.9
    cyclopentyl methyl ether 4.57
    gamma-butyrolactone 25.44
    1-methoxy-2-propanol 131.08
    pyridine 2.04
    3-pentanone 3.5
    furfural 11.98
    n-dodecane 0.02
    diethylene glycol 52.04
    diisopropyl ether 0.29
    tert-amyl alcohol 9.34
    acetylacetone 12.26
    n-hexadecane 0.02
    acetophenone 1.88
    methyl propionate 7.71
    isopentyl acetate 2.72
    trichloroethylene 0.03
    n-nonanol 1.46
    cyclohexanol 3.66
    benzyl alcohol 2.09
    2-ethylhexanol 1.32
    isooctanol 1.44
    dipropyl ether 2.11
    1,2-dichlorobenzene 0.02
    ethyl lactate 7.74
    propylene carbonate 3.88
    n-methylformamide 21.75
    2-pentanol 5.66
    n-pentane 0.01
    1-propoxy-2-propanol 32.6
    1-methoxy-2-propyl acetate 12.74
    2-(2-methoxypropoxy) propanol 18.74
    mesitylene 0.07
    ε-caprolactone 11.15
    p-cymene 0.16
    epichlorohydrin 15.08
    1,1,1-trichloroethane 0.01
    2-aminoethanol 21.15
    morpholine-4-carbaldehyde 45.08
    sulfolane 74.77
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 12.07
    n-hexyl acetate 2.63
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 30.56
    sec-butyl acetate 2.19
    tert-butyl acetate 4.53
    decalin 0.01
    glycerin 68.73
    diglyme 45.22
    acrylic acid 5.13
    isopropyl myristate 1.31
    n-butyric acid 8.42
    acetyl acetate 1.14
    di(2-ethylhexyl) phthalate 1.58
    ethyl propionate 3.55
    nitromethane 18.98
    1,2-diethoxyethane 8.03
    benzonitrile 0.67
    trioctyl phosphate 1.45
    1-bromopropane 0.04
    gamma-valerolactone 67.65
    n-decanol 1.15
    triethyl phosphate 1.65
    4-methyl-2-pentanol 2.45
    propionitrile 2.01
    vinylene carbonate 1.86
    1,1,2-trichlorotrifluoroethane 14.96
    DMS 2.43
    cumene 0.07
    2-octanol 1.03
    2-hexanone 5.86
    octyl acetate 1.82
    limonene 0.23
    1,2-dimethoxyethane 48.09
    ethyl orthosilicate 1.51
    tributyl phosphate 1.75
    diacetone alcohol 30.72
    N,N-dimethylaniline 0.78
    acrylonitrile 3.35
    aniline 0.7
    1,3-propanediol 50.01
    bromobenzene 0.01
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 2.09
    tetrabutyl urea 3.55
    diisobutyl methanol 1.26
    2-phenylethanol 1.91
    styrene 0.06
    dioctyl adipate 2.86
    dimethyl sulfate 7.68
    ethyl butyrate 2.99
    methyl lactate 20.43
    butyl lactate 6.31
    diethyl carbonate 1.3
    propanediol butyl ether 17.66
    triethyl orthoformate 2.95
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 4.18
    morpholine 30.52
    tert-butylamine 1.17
    n-dodecanol 0.81
    dimethoxymethane 36.24
    ethylene carbonate 1.66
    cyrene 17.2
    2-ethoxyethyl acetate 5.73
    2-ethylhexyl acetate 1.51
    1,2,4-trichlorobenzene 0.06
    4-methylpyridine 1.66
    dibutyl ether 1.51
    2,6-dimethyl-4-heptanol 1.26
    DEF 15.78
    dimethyl isosorbide 27.8
    tetrachloroethylene 0.02
    eugenol 5.85
    triacetin 4.88
    span 80 9.86
    1,4-butanediol 10.07
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 4.06
    methyl formate 8.52
    2-methyl-1-butanol 7.56
    n-decane 0.03
    butyronitrile 2.14
    3,7-dimethyl-1-octanol 1.43
    1-chlorooctane 0.12
    1-chlorotetradecane 0.07
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 7.04
    tetrahydropyran 3.44
    tert-amyl methyl ether 2.83
    2,5,8-trioxanonane 32.85
    1-hexene 0.07
    2-isopropoxyethanol 23.34
    2,2,2-trifluoroethanol 1.49
    methyl butyrate 5.84

    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