Sappanchalcone

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  • Identifiers

    CAS number
    94344-54-4

    Molecular formula
    C16H14O5

    SMILES
    COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 47.61%
    Phenolic 45.65%
    Vanilla 44.21%
    Spicy 43.73%
    Balsamic 39.42%
    Sweet 32.75%
    Burnt 31.29%
    Smoky 26.89%
    Savory 26.78%
    Bitter 24.66%

     

    Flavor
    Bitter 92.18%
    Odorless 33.2%
    Bland 23.32%
    Sweet-like 20.52%
    Lovage 20.31%
    Nitrile 20.27%
    Parsley 19.78%
    Cedarleaf 19.78%
    Very strong 19.29%
    Ethyl benzoate 18.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    10.95 (weak base)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    560°C

    Flash point

    • 223.65 ˚C est.

  • Synonyms

    • Sappanchalcone
    • 94344-54-4
    • (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
    • CHEBI:66172
    • DTXSID501317382
    • RefChem:181266
    • DTXCID001747198
    • 2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-
    • (2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
    • (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one
    • CHEMBL476986
    • orb1684239
    • SCHEMBL2835459
    • SCHEMBL29596401
    • SCHEMBL31435199
    • BDBM50607853
    • LMPK12120114
    • MFCD20274974
    • AKOS022186153
    • 3,4,4'-Trihydroxy-2'-methoxychalcone
    • DA-77679
    • HY-59001
    • MS-24086
    • CS-0006526
    • G14089
    • Q27134703
    • 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-
    • 94344-54-4

  • Applications

    Sappanchalcone (CAS 94344-54-4) is a natural chalcone with practical applications across several sectors: used as a pigment or pigment precursor for natural color formulations in cosmetics, inks, and coatings; has demonstrated antioxidant activity that may support cosmetic and personal-care formulations; serves as a chemical intermediate or building block in organic synthesis for pharmaceutical research and the development of bioactive compounds; functions as a scaffold in pharmaceutical research and drug discovery programs; and can be considered a fragrance-related precursor or aroma ingredient in perfumery; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.42
    methanol 34.26
    isopropanol 34.27
    water 0.01
    ethyl acetate 28.87
    n-propanol 39.62
    acetone 147.67
    n-butanol 18.49
    acetonitrile 21.33
    DMF 76.93
    toluene 2.3
    isobutanol 13.82
    1,4-dioxane 79.06
    methyl acetate 43.9
    THF 1070.2
    2-butanone 102.6
    n-pentanol 13.91
    sec-butanol 31.61
    n-hexane 0.13
    ethylene glycol 16.6
    NMP 23.13
    cyclohexane 0.14
    DMSO 787.21
    n-butyl acetate 8.09
    n-octanol 5.49
    chloroform 3.03
    n-propyl acetate 12.61
    acetic acid 30.54
    dichloromethane 2.47
    cyclohexanone 45.47
    propylene glycol 33.09
    isopropyl acetate 16.95
    DMAc 140.33
    2-ethoxyethanol 74.72
    isopentanol 13.09
    n-heptane 0.29
    ethyl formate 12.56
    1,2-dichloroethane 5.98
    n-hexanol 9.8
    2-methoxyethanol 149.08
    isobutyl acetate 5.8
    tetrachloromethane 0.44
    n-pentyl acetate 6.37
    transcutol 76.26
    n-heptanol 6.22
    ethylbenzene 1.84
    MIBK 20.67
    2-propoxyethanol 55.16
    tert-butanol 61.52
    MTBE 25.14
    2-butoxyethanol 20.93
    propionic acid 20.68
    o-xylene 1.98
    formic acid 17.48
    diethyl ether 18.88
    m-xylene 1.65
    p-xylene 2.04
    chlorobenzene 1.65
    dimethyl carbonate 21.24
    n-octane 0.21
    formamide 60.02
    cyclopentanone 135.76
    2-pentanone 46.07
    anisole 14.14
    cyclopentyl methyl ether 34.6
    gamma-butyrolactone 96.98
    1-methoxy-2-propanol 103.35
    pyridine 24.14
    3-pentanone 26.65
    furfural 35.13
    n-dodecane 0.36
    diethylene glycol 56.07
    diisopropyl ether 3.61
    tert-amyl alcohol 36.78
    acetylacetone 63.39
    n-hexadecane 0.41
    acetophenone 12.31
    methyl propionate 31.67
    isopentyl acetate 9.13
    trichloroethylene 11.47
    n-nonanol 6.39
    cyclohexanol 13.92
    benzyl alcohol 12.73
    2-ethylhexanol 5.76
    isooctanol 5.54
    dipropyl ether 10.54
    1,2-dichlorobenzene 2.01
    ethyl lactate 15.12
    propylene carbonate 15.16
    n-methylformamide 42.99
    2-pentanol 13.39
    n-pentane 0.09
    1-propoxy-2-propanol 33.56
    1-methoxy-2-propyl acetate 24.68
    2-(2-methoxypropoxy) propanol 28.2
    mesitylene 1.21
    ε-caprolactone 26.01
    p-cymene 1.89
    epichlorohydrin 136.86
    1,1,1-trichloroethane 3.47
    2-aminoethanol 34.91
    morpholine-4-carbaldehyde 45.78
    sulfolane 125.94
    2,2,4-trimethylpentane 0.26
    2-methyltetrahydrofuran 98.11
    n-hexyl acetate 9.5
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 34.73
    sec-butyl acetate 8.67
    tert-butyl acetate 25.67
    decalin 0.26
    glycerin 56.31
    diglyme 63.7
    acrylic acid 17.96
    isopropyl myristate 5.84
    n-butyric acid 18.25
    acetyl acetate 13.47
    di(2-ethylhexyl) phthalate 5.72
    ethyl propionate 14.2
    nitromethane 108.31
    1,2-diethoxyethane 21.31
    benzonitrile 7.04
    trioctyl phosphate 4.66
    1-bromopropane 2.68
    gamma-valerolactone 94.77
    n-decanol 5.35
    triethyl phosphate 8.23
    4-methyl-2-pentanol 6.9
    propionitrile 20.13
    vinylene carbonate 11.5
    1,1,2-trichlorotrifluoroethane 47.01
    DMS 12.15
    cumene 1.42
    2-octanol 4.06
    2-hexanone 21.63
    octyl acetate 6.99
    limonene 2.75
    1,2-dimethoxyethane 103.44
    ethyl orthosilicate 7.79
    tributyl phosphate 5.76
    diacetone alcohol 48.65
    N,N-dimethylaniline 8.13
    acrylonitrile 25.46
    aniline 8.86
    1,3-propanediol 50.05
    bromobenzene 1.18
    dibromomethane 1.44
    1,1,2,2-tetrachloroethane 12.1
    2-methyl-cyclohexyl acetate 9.48
    tetrabutyl urea 9.72
    diisobutyl methanol 5.18
    2-phenylethanol 11.8
    styrene 2.12
    dioctyl adipate 10.51
    dimethyl sulfate 39.51
    ethyl butyrate 9.51
    methyl lactate 30.52
    butyl lactate 9.24
    diethyl carbonate 7.59
    propanediol butyl ether 17.78
    triethyl orthoformate 10.46
    p-tert-butyltoluene 2.05
    methyl 4-tert-butylbenzoate 15.4
    morpholine 115.46
    tert-butylamine 12.26
    n-dodecanol 4.29
    dimethoxymethane 123.62
    ethylene carbonate 10.59
    cyrene 26.23
    2-ethoxyethyl acetate 14.13
    2-ethylhexyl acetate 5.81
    1,2,4-trichlorobenzene 3.43
    4-methylpyridine 12.83
    dibutyl ether 7.91
    2,6-dimethyl-4-heptanol 5.18
    DEF 24.38
    dimethyl isosorbide 42.62
    tetrachloroethylene 5.51
    eugenol 16.25
    triacetin 14.72
    span 80 15.75
    1,4-butanediol 15.06
    1,1-dichloroethane 3.55
    2-methyl-1-pentanol 11.07
    methyl formate 32.1
    2-methyl-1-butanol 12.89
    n-decane 0.54
    butyronitrile 12.05
    3,7-dimethyl-1-octanol 6.12
    1-chlorooctane 2.6
    1-chlorotetradecane 1.3
    n-nonane 0.4
    undecane 0.43
    tert-butylcyclohexane 0.27
    cyclooctane 0.09
    cyclopentanol 30.9
    tetrahydropyran 62.6
    tert-amyl methyl ether 18.41
    2,5,8-trioxanonane 53.25
    1-hexene 1.16
    2-isopropoxyethanol 37.53
    2,2,2-trifluoroethanol 10.0
    methyl butyrate 16.6

    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