Urolithin B

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  • Identifiers

    CAS number
    1139-83-9

    Molecular formula
    C13H8O3

    SMILES
    C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 60.05%
    Sweet 39.6%
    Odorless 32.79%
    Burnt 32.21%
    Medicinal 31.27%
    Nutty 30.64%
    Coconut 30.5%
    Animal 30.03%
    Balsamic 29.86%
    Coumarinic 29.63%

     

    Flavor
    Bitter 95.1%
    Very strong 20.88%
    Indole 20.4%
    Moth ball 19.92%
    Nitrile 19.78%
    Naphthelene 19.75%
    Lovage 18.98%
    Cedarleaf 18.92%
    Curry 18.81%
    Rotten 18.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.72 (neutral)

    Molecular weight
    212.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    437°C

    Flash point

    • 204.82 ˚C est.

  • Synonyms

    • urolithin B
    • 1139-83-9
    • 6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-
    • 7-hydroxy-3,4-benzocoumarin
    • B1S2YM5F6G
    • 6H-Dibenzo(b,d)pyran-6-one, 3-hydroxy-
    • NSC-94726
    • DTXSID00150610
    • RefChem:546541
    • DTXCID1073101
    • 3-hydroxy-6H-benzo[c]chromen-6-one
    • 3-hydroxybenzo[c]chromen-6-one
    • 3-HYDROXY-6H-DIBENZO[B,D]PYRAN-6-ONE
    • MFCD00034338
    • 3-Hydroxyurolithin
    • CHEMBL1526978
    • 3-Hydroxy-benzo[c]chromen-6-one
    • SMR000125059
    • 3-HYDROXY-6H-BENZO(C)CHROMEN-6-ONE
    • 3-HYDROXY-6H-DIBENZO(B,D)PYRAN-6-ONE
    • urolithinB
    • Urolithin B?
    • NSC94726
    • 3-hydroxy-urolithin
    • NSC 94726
    • 3-Hydroxydibenzo-a-pyrone
    • UNII-B1S2YM5F6G
    • NCIOpen2_005982
    • Oprea1_202205
    • Oprea1_232259
    • CBDivE_012154
    • MLS000067644
    • MLS001049038
    • orb1308971
    • SCHEMBL4420540
    • SCHEMBL29369247
    • SCHEMBL29401241
    • CHEBI:166606
    • HMS2172E20
    • HMS3319J06
    • NP755
    • Urolithin B, >=95% (HPLC)
    • ALBB-015663
    • BB_NC-01812
    • BBL027918
    • BDBM50521706
    • NSC823879
    • s1321
    • SBB015144
    • STK086550
    • AKOS000274161
    • DS-9071
    • EBC-154054
    • NSC-823879
    • 3-HYDROXYDIBENZO-.ALPHA.-PYRONE
    • NCGC00245498-01
    • NCGC00245498-02
    • AC-34553
    • SY232456
    • DB-122720
    • HY-126307
    • CS-0101847
    • ST45027155
    • C22596
    • EN300-186402
    • 3-Hydroxy-6H-benzo[c]chromen-6-one, AldrichCPR
    • AE-473/30364012
    • F370681
    • Q18395107
    • Z57108866
    • 2-BIPHENYLCARBOXYLIC ACID, 2',4'-DIHYDROXY-, .DELTA.-LACTONE
    • 1139-83-9

  • Applications

    Urolithin B (CAS 1139-83-9) is primarily encountered in research and specialty applications rather than as a bulk industrial chemical; in cosmetics and personal care it is investigated as an antioxidant-active ingredient in formulations under evaluation, while in analytical and pharmaceutical laboratories it serves as a reference compound and a target metabolite for method development and biomarker studies of ellagitannin metabolism; in basic research it is used to study microbial biotransformation, cellular responses, and polyphenol chemistry, and it may be employed as an intermediate or synthetic building block in small-scale production of polyphenol-derived derivatives, subject to applicable regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.65
    methanol 9.93
    isopropanol 7.8
    water 0.02
    ethyl acetate 18.09
    n-propanol 8.14
    acetone 31.54
    n-butanol 7.71
    acetonitrile 8.05
    DMF 151.04
    toluene 10.1
    isobutanol 6.9
    1,4-dioxane 50.87
    methyl acetate 23.22
    THF 107.38
    2-butanone 32.19
    n-pentanol 8.92
    sec-butanol 7.3
    n-hexane 0.08
    ethylene glycol 8.51
    NMP 109.77
    cyclohexane 0.12
    DMSO 182.4
    n-butyl acetate 24.8
    n-octanol 9.55
    chloroform 2.44
    n-propyl acetate 22.64
    acetic acid 16.21
    dichloromethane 6.81
    cyclohexanone 46.21
    propylene glycol 6.72
    isopropyl acetate 19.03
    DMAc 128.12
    2-ethoxyethanol 30.41
    isopentanol 11.77
    n-heptane 0.31
    ethyl formate 11.29
    1,2-dichloroethane 17.67
    n-hexanol 12.64
    2-methoxyethanol 60.45
    isobutyl acetate 14.88
    tetrachloromethane 0.57
    n-pentyl acetate 21.58
    transcutol 197.88
    n-heptanol 10.42
    ethylbenzene 6.93
    MIBK 22.98
    2-propoxyethanol 45.61
    tert-butanol 17.01
    MTBE 11.82
    2-butoxyethanol 30.43
    propionic acid 13.93
    o-xylene 8.06
    formic acid 9.03
    diethyl ether 10.21
    m-xylene 8.48
    p-xylene 7.99
    chlorobenzene 8.57
    dimethyl carbonate 26.67
    n-octane 0.23
    formamide 32.54
    cyclopentanone 73.33
    2-pentanone 25.0
    anisole 24.74
    cyclopentyl methyl ether 31.11
    gamma-butyrolactone 79.2
    1-methoxy-2-propanol 47.45
    pyridine 40.49
    3-pentanone 19.18
    furfural 68.95
    n-dodecane 0.62
    diethylene glycol 49.77
    diisopropyl ether 4.84
    tert-amyl alcohol 13.92
    acetylacetone 46.58
    n-hexadecane 0.72
    acetophenone 30.9
    methyl propionate 24.19
    isopentyl acetate 24.77
    trichloroethylene 27.69
    n-nonanol 10.43
    cyclohexanol 10.54
    benzyl alcohol 23.25
    2-ethylhexanol 11.41
    isooctanol 10.22
    dipropyl ether 12.06
    1,2-dichlorobenzene 10.05
    ethyl lactate 20.72
    propylene carbonate 34.7
    n-methylformamide 35.32
    2-pentanol 6.93
    n-pentane 0.07
    1-propoxy-2-propanol 34.04
    1-methoxy-2-propyl acetate 43.67
    2-(2-methoxypropoxy) propanol 43.99
    mesitylene 5.08
    ε-caprolactone 43.77
    p-cymene 7.85
    epichlorohydrin 90.48
    1,1,1-trichloroethane 5.0
    2-aminoethanol 11.31
    morpholine-4-carbaldehyde 104.27
    sulfolane 122.28
    2,2,4-trimethylpentane 0.42
    2-methyltetrahydrofuran 42.77
    n-hexyl acetate 26.63
    isooctane 0.34
    2-(2-butoxyethoxy)ethanol 56.9
    sec-butyl acetate 17.61
    tert-butyl acetate 26.71
    decalin 0.71
    glycerin 22.8
    diglyme 101.43
    acrylic acid 17.88
    isopropyl myristate 13.04
    n-butyric acid 15.68
    acetyl acetate 15.71
    di(2-ethylhexyl) phthalate 15.09
    ethyl propionate 21.76
    nitromethane 44.7
    1,2-diethoxyethane 39.21
    benzonitrile 21.21
    trioctyl phosphate 11.56
    1-bromopropane 4.26
    gamma-valerolactone 94.75
    n-decanol 8.58
    triethyl phosphate 16.9
    4-methyl-2-pentanol 8.16
    propionitrile 10.36
    vinylene carbonate 29.45
    1,1,2-trichlorotrifluoroethane 50.77
    DMS 36.4
    cumene 6.28
    2-octanol 7.58
    2-hexanone 23.09
    octyl acetate 16.05
    limonene 8.79
    1,2-dimethoxyethane 65.52
    ethyl orthosilicate 15.28
    tributyl phosphate 13.3
    diacetone alcohol 45.95
    N,N-dimethylaniline 19.71
    acrylonitrile 18.9
    aniline 19.52
    1,3-propanediol 18.37
    bromobenzene 6.67
    dibromomethane 2.92
    1,1,2,2-tetrachloroethane 22.44
    2-methyl-cyclohexyl acetate 20.55
    tetrabutyl urea 19.77
    diisobutyl methanol 9.03
    2-phenylethanol 25.54
    styrene 7.37
    dioctyl adipate 19.99
    dimethyl sulfate 58.11
    ethyl butyrate 19.3
    methyl lactate 27.52
    butyl lactate 24.13
    diethyl carbonate 15.98
    propanediol butyl ether 33.79
    triethyl orthoformate 18.36
    p-tert-butyltoluene 7.21
    methyl 4-tert-butylbenzoate 32.53
    morpholine 56.36
    tert-butylamine 6.5
    n-dodecanol 6.8
    dimethoxymethane 74.34
    ethylene carbonate 23.56
    cyrene 42.0
    2-ethoxyethyl acetate 38.28
    2-ethylhexyl acetate 19.82
    1,2,4-trichlorobenzene 16.6
    4-methylpyridine 37.81
    dibutyl ether 12.31
    2,6-dimethyl-4-heptanol 9.03
    DEF 41.52
    dimethyl isosorbide 64.79
    tetrachloroethylene 12.45
    eugenol 36.11
    triacetin 36.12
    span 80 29.4
    1,4-butanediol 7.11
    1,1-dichloroethane 4.48
    2-methyl-1-pentanol 12.33
    methyl formate 25.25
    2-methyl-1-butanol 9.67
    n-decane 0.76
    butyronitrile 9.46
    3,7-dimethyl-1-octanol 11.36
    1-chlorooctane 4.74
    1-chlorotetradecane 2.67
    n-nonane 0.5
    undecane 0.7
    tert-butylcyclohexane 0.76
    cyclooctane 0.09
    cyclopentanol 13.14
    tetrahydropyran 24.52
    tert-amyl methyl ether 13.3
    2,5,8-trioxanonane 73.81
    1-hexene 1.14
    2-isopropoxyethanol 24.64
    2,2,2-trifluoroethanol 10.41
    methyl butyrate 25.68

    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