Isoliquiritin

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  • Identifiers

    CAS number
    5041-81-6

    Molecular formula
    C21H22O9

    SMILES
    C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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  • Odor profile

    Fragrance
    Odorless 60.08%
    Sweet 42.65%
    Vanilla 37.83%
    Spicy 29.24%
    Balsamic 28.11%
    Bitter 25.3%
    Phenolic 25.27%
    Savory 23.03%
    Milky 21.51%
    Creamy 20.15%

     

    Flavor
    Bitter 88.59%
    Odorless 33.55%
    Bland 27.89%
    Sweet-like 23.3%
    Cedarleaf 19.99%
    Lovage 19.73%
    Nitrile 19.4%
    Parsley 19.23%
    Ethyl benzoate 18.96%
    Heather 18.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.33 (weak base)

    Molecular weight
    418.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2264°C

    Flash point

    • 283.81 ˚C est.

  • Synonyms

    • Isoliquiritin
    • 5041-81-6
    • Isoliquiritoside
    • UNII-2Y348H1V4W
    • CHEBI:80839
    • 4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside
    • 4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-, (2E)-
    • 4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl)phenyl beta-D-glucopyranoside
    • RefChem:40293
    • 7014-39-3
    • MFCD00272145
    • 2Y348H1V4W
    • Neoisoliquiritigenin
    • (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
    • (E)-1-(2,4-Dihydroxyphenyl)-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)prop-2-en-1-one
    • (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one
    • Isoliquiriiin
    • Isoliquiritin?
    • 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(.beta.-D-glucopyranosyloxy)phenyl]-, (2E)-
    • SCHEMBL676338
    • CHEMBL599763
    • MEGxp0_001945
    • orb1301342
    • SCHEMBL30382387
    • WLZ4687
    • DTXSID901317746
    • HY-N0765
    • BDBM50362885
    • LMPK12120021
    • s9293
    • AKOS015897131
    • CCG-268868
    • EBC-609370
    • FN42767
    • FN74246
    • (2E)-1-(2,4-dihydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one
    • AC-34973
    • AS-56442
    • DA-64547
    • CS-0009792
    • I1144
    • C16978
    • Q-100563
    • Q27151336
    • 5041-81-6

  • Applications

    Isoliquiritin (CAS 5041-81-6) is a flavonoid glycoside derived from licorice root and is used as a natural ingredient in cosmetics and personal care with potential antioxidant activity and skin stabilization; it serves as a chemical intermediate for the synthesis of flavonoid derivatives and supports production of flavonoid compounds; in pharmaceutical and natural product research, isoliquiritin is studied for bioactivity; owing to its licorice origin, it may function as a fragrance or flavor precursor; and it can act as an antioxidant stabilizer for coatings and polymer systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.34
    methanol 36.13
    isopropanol 7.11
    water 0.82
    ethyl acetate 1.94
    n-propanol 12.7
    acetone 27.0
    n-butanol 7.0
    acetonitrile 3.52
    DMF 85.32
    toluene 0.52
    isobutanol 2.74
    1,4-dioxane 19.72
    methyl acetate 3.33
    THF 72.86
    2-butanone 9.91
    n-pentanol 1.94
    sec-butanol 4.77
    n-hexane 0.03
    ethylene glycol 34.54
    NMP 35.17
    cyclohexane 0.1
    DMSO 550.62
    n-butyl acetate 0.2
    n-octanol 1.65
    chloroform 0.13
    n-propyl acetate 0.35
    acetic acid 39.38
    dichloromethane 0.15
    cyclohexanone 8.66
    propylene glycol 41.69
    isopropyl acetate 1.01
    DMAc 102.51
    2-ethoxyethanol 46.31
    isopentanol 2.5
    n-heptane 0.1
    ethyl formate 2.41
    1,2-dichloroethane 0.4
    n-hexanol 0.76
    2-methoxyethanol 163.11
    isobutyl acetate 0.14
    tetrachloromethane 0.05
    n-pentyl acetate 0.69
    transcutol 42.83
    n-heptanol 1.64
    ethylbenzene 0.15
    MIBK 1.76
    2-propoxyethanol 14.53
    tert-butanol 4.4
    MTBE 1.23
    2-butoxyethanol 8.84
    propionic acid 7.77
    o-xylene 0.35
    formic acid 65.53
    diethyl ether 2.49
    m-xylene 0.3
    p-xylene 0.13
    chlorobenzene 0.1
    dimethyl carbonate 5.21
    n-octane 0.07
    formamide 98.95
    cyclopentanone 20.79
    2-pentanone 6.35
    anisole 0.92
    cyclopentyl methyl ether 4.79
    gamma-butyrolactone 15.58
    1-methoxy-2-propanol 73.75
    pyridine 5.78
    3-pentanone 3.46
    furfural 10.74
    n-dodecane 0.05
    diethylene glycol 28.16
    diisopropyl ether 0.26
    tert-amyl alcohol 2.95
    acetylacetone 11.93
    n-hexadecane 0.06
    acetophenone 1.09
    methyl propionate 4.8
    isopentyl acetate 0.22
    trichloroethylene 0.59
    n-nonanol 1.78
    cyclohexanol 3.47
    benzyl alcohol 2.03
    2-ethylhexanol 0.33
    isooctanol 0.98
    dipropyl ether 1.14
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.34
    propylene carbonate 2.14
    n-methylformamide 39.85
    2-pentanol 2.21
    n-pentane 0.07
    1-propoxy-2-propanol 6.31
    1-methoxy-2-propyl acetate 2.0
    2-(2-methoxypropoxy) propanol 9.07
    mesitylene 0.17
    ε-caprolactone 4.81
    p-cymene 0.11
    epichlorohydrin 13.36
    1,1,1-trichloroethane 0.11
    2-aminoethanol 49.69
    morpholine-4-carbaldehyde 45.88
    sulfolane 49.83
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.57
    n-hexyl acetate 1.19
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.87
    sec-butyl acetate 0.23
    tert-butyl acetate 1.31
    decalin 0.02
    glycerin 97.19
    diglyme 27.34
    acrylic acid 11.43
    isopropyl myristate 0.56
    n-butyric acid 5.54
    acetyl acetate 1.23
    di(2-ethylhexyl) phthalate 0.9
    ethyl propionate 0.6
    nitromethane 59.16
    1,2-diethoxyethane 3.5
    benzonitrile 0.51
    trioctyl phosphate 0.76
    1-bromopropane 0.2
    gamma-valerolactone 45.9
    n-decanol 1.22
    triethyl phosphate 0.47
    4-methyl-2-pentanol 0.68
    propionitrile 1.76
    vinylene carbonate 2.04
    1,1,2-trichlorotrifluoroethane 21.17
    DMS 1.22
    cumene 0.08
    2-octanol 0.81
    2-hexanone 0.95
    octyl acetate 1.01
    limonene 0.2
    1,2-dimethoxyethane 25.55
    ethyl orthosilicate 0.48
    tributyl phosphate 0.57
    diacetone alcohol 9.5
    N,N-dimethylaniline 0.79
    acrylonitrile 3.31
    aniline 1.9
    1,3-propanediol 55.38
    bromobenzene 0.06
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.68
    2-methyl-cyclohexyl acetate 0.39
    tetrabutyl urea 1.48
    diisobutyl methanol 0.29
    2-phenylethanol 0.95
    styrene 0.14
    dioctyl adipate 1.33
    dimethyl sulfate 11.09
    ethyl butyrate 0.4
    methyl lactate 15.34
    butyl lactate 1.93
    diethyl carbonate 0.29
    propanediol butyl ether 11.59
    triethyl orthoformate 0.73
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 3.13
    morpholine 39.85
    tert-butylamine 0.77
    n-dodecanol 0.8
    dimethoxymethane 58.76
    ethylene carbonate 1.58
    cyrene 11.13
    2-ethoxyethyl acetate 2.16
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.18
    4-methylpyridine 2.0
    dibutyl ether 0.99
    2,6-dimethyl-4-heptanol 0.29
    DEF 9.76
    dimethyl isosorbide 9.89
    tetrachloroethylene 0.52
    eugenol 3.73
    triacetin 3.0
    span 80 6.79
    1,4-butanediol 10.2
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.95
    methyl formate 22.01
    2-methyl-1-butanol 2.63
    n-decane 0.12
    butyronitrile 1.31
    3,7-dimethyl-1-octanol 0.81
    1-chlorooctane 0.3
    1-chlorotetradecane 0.12
    n-nonane 0.1
    undecane 0.08
    tert-butylcyclohexane 0.01
    cyclooctane 0.06
    cyclopentanol 6.86
    tetrahydropyran 7.65
    tert-amyl methyl ether 1.37
    2,5,8-trioxanonane 20.52
    1-hexene 0.11
    2-isopropoxyethanol 10.61
    2,2,2-trifluoroethanol 9.62
    methyl butyrate 0.89

    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