Butein

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  • Identifiers

    CAS number
    487-52-5

    Molecular formula
    C15H12O5

    SMILES
    C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.45%
    Phenolic 49.55%
    Spicy 36.74%
    Burnt 34.41%
    Balsamic 32.87%
    Vanilla 30.07%
    Bitter 26.22%
    Savory 25.48%
    Smoky 24.29%
    Medicinal 22.94%

     

    Flavor
    Bitter 93.55%
    Odorless 33.67%
    Bland 21.49%
    Nitrile 21.12%
    Sweet-like 20.76%
    Mild 20.41%
    Very strong 20.2%
    Cedarleaf 20.17%
    Lovage 20.11%
    Indole 19.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    11.02 (strong base)

    Molecular weight
    272.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    527°C

    Flash point

    • 241.78 ˚C est.

  • Synonyms

    • butein
    • 487-52-5
    • 2',3,4,4'-Tetrahydroxychalcone
    • (E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
    • 2',4',3,4-Tetrahydroxychalcone
    • 4WVS5M0LGF
    • DTXSID101025569
    • NSC-652892
    • CHEBI:3237
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-
    • RefChem:30964
    • DTXCID801509815
    • 2',3,4,4'-Tetrahydroxy-chalcone
    • 207-659-5
    • 3,4,2',4'-Tetrahydroxychalcone
    • AC1NQY7L
    • MFCD00017300
    • (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
    • CHEMBL128000
    • Chalcone, 2',3,4,4'-tetrahydroxy-
    • 21849-70-7
    • (2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-
    • EINECS 207-659-5
    • UNII-4WVS5M0LGF
    • Butein, solid
    • AYMYWHCQALZEGT-ORCRQEGFSA-N
    • Butein (Standard)
    • Butein, analytical standard
    • SCHEMBL139243
    • orb1300778
    • SCHEMBL29724857
    • 2,3,4,4-tetrahydroxy Chalcone
    • CHEBI:92312
    • Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-
    • 3,4,2'',4''-tetrahydroxychalone
    • BDBM50042949
    • HSCI1_000162
    • HY-16558R
    • LMPK12120111
    • NSC652892
    • s8036
    • (E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
    • AKOS032948361
    • ISOLIQUIRITIGENIN METABOLITE M4
    • (E)-2',3,4,4'-terahydroxychalcone
    • CCG-208298
    • CS-5675
    • EBC-218032
    • FB19374
    • NCGC00163519-01
    • AS-35311
    • HY-16558
    • 2',3,4,4'-Tetrahydroxychalcone; Butein
    • B3803
    • ST50331397
    • SW219249-1
    • TETRAHYDROXYCHALCONE, 3,4,2',4'-
    • C08578
    • SR-05000002316
    • Q5002498
    • SR-05000002316-2
    • BRD-K17497770-001-01-0
    • BRD-K17497770-001-03-6
    • BRD-K17497770-001-04-4
    • Z2312273638
    • 3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone
    • (E)-3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone
    • 2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-
    • 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(3,4-DIHYDROXYPHENYL)-, (E)-
    • butein

  • Applications

    Butein (CAS 487-52-5) is a natural chalcone polyphenol used primarily as a synthetic building block and a bioactive lead in research; in pharmaceutical R&D it is studied for anti-inflammatory and antimicrobial activity as a flavonoid scaffold, while in cosmetics and personal care it is investigated as an antioxidant and formulation stabilizer; in industrial manufacturing it serves as an intermediate for the synthesis of related flavonoids and fine chemicals; in agriculture it is studied for antimicrobial properties and as a natural product lead for crop protection; overall, its applications are research-oriented and formulation-limited by regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.84
    methanol 54.45
    isopropanol 45.47
    water 0.06
    ethyl acetate 26.79
    n-propanol 55.67
    acetone 52.31
    n-butanol 35.07
    acetonitrile 10.68
    DMF 66.92
    toluene 0.65
    isobutanol 15.54
    1,4-dioxane 48.2
    methyl acetate 29.69
    THF 444.95
    2-butanone 73.66
    n-pentanol 16.45
    sec-butanol 49.9
    n-hexane 0.06
    ethylene glycol 27.03
    NMP 18.71
    cyclohexane 0.03
    DMSO 395.84
    n-butyl acetate 6.91
    n-octanol 4.18
    chloroform 0.04
    n-propyl acetate 8.81
    acetic acid 24.71
    dichloromethane 0.02
    cyclohexanone 22.04
    propylene glycol 61.72
    isopropyl acetate 20.04
    DMAc 134.39
    2-ethoxyethanol 104.09
    isopentanol 22.14
    n-heptane 0.15
    ethyl formate 9.45
    1,2-dichloroethane 0.19
    n-hexanol 9.67
    2-methoxyethanol 258.63
    isobutyl acetate 3.07
    tetrachloromethane 0.06
    n-pentyl acetate 5.21
    transcutol 130.11
    n-heptanol 6.06
    ethylbenzene 0.61
    MIBK 22.41
    2-propoxyethanol 71.4
    tert-butanol 71.03
    MTBE 28.77
    2-butoxyethanol 25.03
    propionic acid 22.67
    o-xylene 0.81
    formic acid 22.95
    diethyl ether 16.6
    m-xylene 0.76
    p-xylene 0.53
    chlorobenzene 0.18
    dimethyl carbonate 15.19
    n-octane 0.09
    formamide 87.06
    cyclopentanone 59.71
    2-pentanone 43.96
    anisole 7.67
    cyclopentyl methyl ether 23.96
    gamma-butyrolactone 55.12
    1-methoxy-2-propanol 196.95
    pyridine 8.83
    3-pentanone 18.0
    furfural 19.22
    n-dodecane 0.15
    diethylene glycol 72.48
    diisopropyl ether 3.68
    tert-amyl alcohol 53.56
    acetylacetone 54.85
    n-hexadecane 0.17
    acetophenone 6.6
    methyl propionate 30.37
    isopentyl acetate 7.63
    trichloroethylene 0.5
    n-nonanol 4.91
    cyclohexanol 12.6
    benzyl alcohol 7.66
    2-ethylhexanol 4.66
    isooctanol 5.17
    dipropyl ether 9.98
    1,2-dichlorobenzene 0.27
    ethyl lactate 15.99
    propylene carbonate 10.58
    n-methylformamide 46.62
    2-pentanol 25.03
    n-pentane 0.06
    1-propoxy-2-propanol 46.46
    1-methoxy-2-propyl acetate 27.65
    2-(2-methoxypropoxy) propanol 35.71
    mesitylene 0.62
    ε-caprolactone 18.91
    p-cymene 0.9
    epichlorohydrin 49.95
    1,1,1-trichloroethane 0.21
    2-aminoethanol 71.76
    morpholine-4-carbaldehyde 46.86
    sulfolane 71.86
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 59.35
    n-hexyl acetate 7.33
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 46.83
    sec-butyl acetate 8.22
    tert-butyl acetate 30.45
    decalin 0.08
    glycerin 101.63
    diglyme 74.52
    acrylic acid 16.27
    isopropyl myristate 5.23
    n-butyric acid 22.26
    acetyl acetate 9.16
    di(2-ethylhexyl) phthalate 4.27
    ethyl propionate 12.97
    nitromethane 76.7
    1,2-diethoxyethane 24.85
    benzonitrile 2.16
    trioctyl phosphate 3.72
    1-bromopropane 0.22
    gamma-valerolactone 75.19
    n-decanol 4.15
    triethyl phosphate 6.38
    4-methyl-2-pentanol 10.97
    propionitrile 11.21
    vinylene carbonate 5.6
    1,1,2-trichlorotrifluoroethane 30.21
    DMS 8.11
    cumene 0.53
    2-octanol 3.62
    2-hexanone 14.88
    octyl acetate 5.95
    limonene 1.42
    1,2-dimethoxyethane 101.74
    ethyl orthosilicate 6.42
    tributyl phosphate 4.46
    diacetone alcohol 73.75
    N,N-dimethylaniline 4.69
    acrylonitrile 12.87
    aniline 3.83
    1,3-propanediol 96.44
    bromobenzene 0.1
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.87
    2-methyl-cyclohexyl acetate 6.57
    tetrabutyl urea 7.59
    diisobutyl methanol 5.63
    2-phenylethanol 7.72
    styrene 0.55
    dioctyl adipate 8.28
    dimethyl sulfate 26.04
    ethyl butyrate 8.98
    methyl lactate 41.72
    butyl lactate 10.04
    diethyl carbonate 5.84
    propanediol butyl ether 23.39
    triethyl orthoformate 10.04
    p-tert-butyltoluene 1.14
    methyl 4-tert-butylbenzoate 12.86
    morpholine 105.48
    tert-butylamine 13.75
    n-dodecanol 3.3
    dimethoxymethane 119.27
    ethylene carbonate 5.45
    cyrene 27.18
    2-ethoxyethyl acetate 12.85
    2-ethylhexyl acetate 4.26
    1,2,4-trichlorobenzene 0.53
    4-methylpyridine 4.98
    dibutyl ether 6.05
    2,6-dimethyl-4-heptanol 5.63
    DEF 27.96
    dimethyl isosorbide 51.09
    tetrachloroethylene 0.52
    eugenol 14.14
    triacetin 12.54
    span 80 18.73
    1,4-butanediol 19.86
    1,1-dichloroethane 0.12
    2-methyl-1-pentanol 12.5
    methyl formate 23.9
    2-methyl-1-butanol 20.44
    n-decane 0.22
    butyronitrile 9.29
    3,7-dimethyl-1-octanol 5.45
    1-chlorooctane 0.88
    1-chlorotetradecane 0.51
    n-nonane 0.15
    undecane 0.18
    tert-butylcyclohexane 0.11
    cyclooctane 0.04
    cyclopentanol 21.05
    tetrahydropyran 27.16
    tert-amyl methyl ether 24.54
    2,5,8-trioxanonane 60.75
    1-hexene 0.4
    2-isopropoxyethanol 47.18
    2,2,2-trifluoroethanol 6.81
    methyl butyrate 13.32

    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