Neoliquiritin

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  • Identifiers

    CAS number
    5088-75-5

    Molecular formula
    C21H22O9

    SMILES
    C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 56.15%
    Sweet 50.02%
    Vanilla 45.58%
    Phenolic 32.14%
    Spicy 27.47%
    Creamy 25.3%
    Balsamic 23.48%
    Bitter 22.97%
    Milky 21.99%
    Coconut 20.43%

     

    Flavor
    Bitter 86.24%
    Bland 28.62%
    Sweet-like 25.19%
    Odorless 24.14%
    Cedarleaf 20.33%
    Lovage 19.77%
    Parsley 19.51%
    Naphthalic 19.04%
    Eugenol 18.77%
    Ethyl benzoate 18.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.82 (neutral)

    Molecular weight
    418.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2134°C

    Flash point

    • 261.7 ˚C est.

  • Synonyms

    • Neoliquiritin
    • 5088-75-5
    • Liquiritigenin 7-beta-D-glucopyranoside
    • UNII-5X51Y867TK
    • 5X51Y867TK
    • 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-, (2S)-
    • RefChem:43989
    • (2S)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    • Neoliquiritin (Standard)
    • orb1303550
    • SCHEMBL29351306
    • HY-N2123R
    • WLZ4692
    • CHEBI:191812
    • DTXSID501317518
    • HY-N2123
    • MFCD28009140
    • AKOS030530352
    • EBC-617763
    • FN74245
    • (2S)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
    • MS-27309
    • CS-0018643
    • LIQUIRITIGENIN 7-.BETA.-D-GLUCOPYRANOSIDE
    • Q27262993
    • (2S)-2-(4-Hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside
    • (2S)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
    • 4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-, (2S)-
    • 5088-75-5

  • Applications

    Neoliquiritin (CAS 5088-75-5) is a licorice-derived flavonoid glycoside that is regarded as a natural product intermediate and a potential functional ingredient across several industries. In cosmetics and personal care, it may be used as an antioxidant component and as a source of color from botanical extracts. In pharmaceutical research and development, neoliquiritin can serve as a starting material or intermediate for the synthesis of related flavonoids and as a reference compound for activity studies. In coatings and inks, it may be employed as a natural colorant precursor or plant-derived additive. In polymers/plastics, it may be explored as an antioxidant additive to improve formulation stability. In food processing and flavor/fragrance, it may be evaluated as a flavor or fragrance precursor in licorice-derived formulations, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.81
    methanol 7.63
    isopropanol 0.86
    water 0.3
    ethyl acetate 1.1
    n-propanol 1.33
    acetone 6.54
    n-butanol 1.53
    acetonitrile 1.65
    DMF 58.29
    toluene 0.3
    isobutanol 0.56
    1,4-dioxane 13.02
    methyl acetate 1.58
    THF 21.66
    2-butanone 2.96
    n-pentanol 0.62
    sec-butanol 0.82
    n-hexane 0.01
    ethylene glycol 10.8
    NMP 20.29
    cyclohexane 0.02
    DMSO 160.68
    n-butyl acetate 0.25
    n-octanol 1.47
    chloroform 0.14
    n-propyl acetate 0.37
    acetic acid 14.66
    dichloromethane 0.18
    cyclohexanone 4.78
    propylene glycol 12.28
    isopropyl acetate 0.74
    DMAc 60.0
    2-ethoxyethanol 29.03
    isopentanol 1.02
    n-heptane 0.04
    ethyl formate 1.82
    1,2-dichloroethane 0.29
    n-hexanol 0.3
    2-methoxyethanol 85.08
    isobutyl acetate 0.18
    tetrachloromethane 0.03
    n-pentyl acetate 0.85
    transcutol 64.46
    n-heptanol 1.14
    ethylbenzene 0.09
    MIBK 1.23
    2-propoxyethanol 11.61
    tert-butanol 1.14
    MTBE 0.49
    2-butoxyethanol 9.06
    propionic acid 2.56
    o-xylene 0.22
    formic acid 31.16
    diethyl ether 0.69
    m-xylene 0.23
    p-xylene 0.09
    chlorobenzene 0.12
    dimethyl carbonate 3.88
    n-octane 0.03
    formamide 39.21
    cyclopentanone 9.82
    2-pentanone 2.45
    anisole 0.87
    cyclopentyl methyl ether 2.1
    gamma-butyrolactone 9.2
    1-methoxy-2-propanol 38.76
    pyridine 3.27
    3-pentanone 1.43
    furfural 11.49
    n-dodecane 0.04
    diethylene glycol 23.46
    diisopropyl ether 0.14
    tert-amyl alcohol 0.88
    acetylacetone 9.35
    n-hexadecane 0.05
    acetophenone 1.11
    methyl propionate 2.5
    isopentyl acetate 0.3
    trichloroethylene 0.63
    n-nonanol 1.6
    cyclohexanol 1.07
    benzyl alcohol 1.61
    2-ethylhexanol 0.26
    isooctanol 0.84
    dipropyl ether 0.84
    1,2-dichlorobenzene 0.13
    ethyl lactate 2.22
    propylene carbonate 1.77
    n-methylformamide 20.23
    2-pentanol 0.61
    n-pentane 0.01
    1-propoxy-2-propanol 6.29
    1-methoxy-2-propyl acetate 2.5
    2-(2-methoxypropoxy) propanol 11.54
    mesitylene 0.15
    ε-caprolactone 3.53
    p-cymene 0.12
    epichlorohydrin 9.11
    1,1,1-trichloroethane 0.09
    2-aminoethanol 11.81
    morpholine-4-carbaldehyde 46.81
    sulfolane 27.75
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.36
    n-hexyl acetate 1.5
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 18.89
    sec-butyl acetate 0.23
    tert-butyl acetate 1.14
    decalin 0.01
    glycerin 52.3
    diglyme 38.17
    acrylic acid 5.4
    isopropyl myristate 0.68
    n-butyric acid 3.07
    acetyl acetate 1.37
    di(2-ethylhexyl) phthalate 1.17
    ethyl propionate 0.51
    nitromethane 40.2
    1,2-diethoxyethane 4.44
    benzonitrile 0.57
    trioctyl phosphate 0.83
    1-bromopropane 0.1
    gamma-valerolactone 41.84
    n-decanol 1.07
    triethyl phosphate 0.59
    4-methyl-2-pentanol 0.35
    propionitrile 0.9
    vinylene carbonate 2.17
    1,1,2-trichlorotrifluoroethane 18.81
    DMS 1.35
    cumene 0.06
    2-octanol 0.66
    2-hexanone 0.64
    octyl acetate 1.19
    limonene 0.18
    1,2-dimethoxyethane 24.65
    ethyl orthosilicate 0.59
    tributyl phosphate 0.72
    diacetone alcohol 6.79
    N,N-dimethylaniline 0.72
    acrylonitrile 2.15
    aniline 1.13
    1,3-propanediol 16.85
    bromobenzene 0.08
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 0.62
    2-methyl-cyclohexyl acetate 0.46
    tetrabutyl urea 1.82
    diisobutyl methanol 0.29
    2-phenylethanol 0.9
    styrene 0.1
    dioctyl adipate 1.65
    dimethyl sulfate 8.98
    ethyl butyrate 0.54
    methyl lactate 10.66
    butyl lactate 2.27
    diethyl carbonate 0.36
    propanediol butyl ether 12.35
    triethyl orthoformate 0.93
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 3.52
    morpholine 17.56
    tert-butylamine 0.21
    n-dodecanol 0.71
    dimethoxymethane 33.83
    ethylene carbonate 1.55
    cyrene 12.28
    2-ethoxyethyl acetate 2.95
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.24
    4-methylpyridine 1.6
    dibutyl ether 1.07
    2,6-dimethyl-4-heptanol 0.29
    DEF 6.27
    dimethyl isosorbide 13.04
    tetrachloroethylene 0.42
    eugenol 4.71
    triacetin 4.25
    span 80 7.52
    1,4-butanediol 4.48
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.47
    methyl formate 15.66
    2-methyl-1-butanol 0.86
    n-decane 0.08
    butyronitrile 0.76
    3,7-dimethyl-1-octanol 0.85
    1-chlorooctane 0.26
    1-chlorotetradecane 0.11
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.63
    tetrahydropyran 2.31
    tert-amyl methyl ether 0.65
    2,5,8-trioxanonane 28.91
    1-hexene 0.03
    2-isopropoxyethanol 8.18
    2,2,2-trifluoroethanol 6.07
    methyl butyrate 0.83

    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