Licorice acid

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  • Identifiers

    CAS number
    85441-51-6

    Molecular formula
    C42H62O16Zn

    SMILES
    C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[Zn]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.93%
    Spicy 38.33%
    Woody 35.43%
    Cooling 25.39%
    Dry 25.3%
    Balsamic 23.83%
    Amber 22.98%
    Cedar 21.2%
    Warm 20.38%
    Mint 20.29%

     

    Flavor
    Bitter 70.59%
    Odorless 30.04%
    Bland 25.82%
    Sweet-like 24.33%
    Cedarleaf 22.48%
    Ripe apricot 20.94%
    Red fruit 20.56%
    Parsley 20.24%
    Patchouli 20.2%
    Leaves 20.05%

     

    Odor impact est.
    Odorless

  • Properties

    pKa est.
    1.76 (strong acid)

    Molecular weight
    888.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1044°C

    Flash point

    • 269.91 ˚C est.

  • Synonyms

    • Licorice acid
    • 85441-51-6
    • Licorice acid zinc
    • RefChem:153389
    • (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;zinc
    • orb1696472
    • SCHEMBL29652136
    • AKOS040752568
    • alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, zinc salt
    • 85441-51-6

  • Applications

    Licorice acid, CAS 85441-51-6, is viewed as an organic synthesis intermediate and may be explored as a starting material for related licorice-derived aroma and flavor compounds due to its licorice origin; it may also be evaluated for use in cosmetics and personal care as a processing aid, pH adjuster, or stabilizer in formulations; in coatings and inks, it could serve as a functional additive or precursor for surface-treatment reactions; and in cleaning or household products, it could act as an acidulant or functional additive depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.19
    methanol 20.24
    isopropanol 1.15
    water 0.08
    ethyl acetate 2.28
    n-propanol 1.81
    acetone 7.91
    n-butanol 0.63
    acetonitrile 2.0
    DMF 83.69
    toluene 0.74
    isobutanol 0.64
    1,4-dioxane 11.92
    methyl acetate 3.68
    THF 25.49
    2-butanone 3.55
    n-pentanol 0.63
    sec-butanol 0.58
    n-hexane 0.03
    ethylene glycol 6.86
    NMP 58.4
    cyclohexane 0.05
    DMSO 65.74
    n-butyl acetate 0.82
    n-octanol 0.51
    chloroform 3.61
    n-propyl acetate 1.18
    acetic acid 31.18
    dichloromethane 3.49
    cyclohexanone 3.49
    propylene glycol 6.15
    isopropyl acetate 1.3
    DMAc 52.98
    2-ethoxyethanol 9.95
    isopentanol 0.34
    n-heptane 0.04
    ethyl formate 2.37
    1,2-dichloroethane 1.99
    n-hexanol 0.47
    2-methoxyethanol 24.86
    isobutyl acetate 0.52
    tetrachloromethane 0.43
    n-pentyl acetate 1.26
    transcutol 14.18
    n-heptanol 0.59
    ethylbenzene 0.25
    MIBK 1.06
    2-propoxyethanol 10.42
    tert-butanol 0.77
    MTBE 0.61
    2-butoxyethanol 4.91
    propionic acid 3.75
    o-xylene 0.45
    formic acid 34.34
    diethyl ether 1.16
    m-xylene 0.48
    p-xylene 0.34
    chlorobenzene 0.63
    dimethyl carbonate 8.66
    n-octane 0.03
    formamide 30.18
    cyclopentanone 13.35
    2-pentanone 2.08
    anisole 1.31
    cyclopentyl methyl ether 3.02
    gamma-butyrolactone 21.33
    1-methoxy-2-propanol 14.01
    pyridine 6.57
    3-pentanone 1.89
    furfural 16.83
    n-dodecane 0.01
    diethylene glycol 16.15
    diisopropyl ether 0.19
    tert-amyl alcohol 0.5
    acetylacetone 8.23
    n-hexadecane 0.02
    acetophenone 2.09
    methyl propionate 4.65
    isopentyl acetate 0.56
    trichloroethylene 6.81
    n-nonanol 0.52
    cyclohexanol 0.48
    benzyl alcohol 1.73
    2-ethylhexanol 0.19
    isooctanol 0.36
    dipropyl ether 0.77
    1,2-dichlorobenzene 0.68
    ethyl lactate 2.1
    propylene carbonate 4.92
    n-methylformamide 27.23
    2-pentanol 0.31
    n-pentane 0.03
    1-propoxy-2-propanol 4.85
    1-methoxy-2-propyl acetate 4.04
    2-(2-methoxypropoxy) propanol 3.47
    mesitylene 0.24
    ε-caprolactone 3.99
    p-cymene 0.15
    epichlorohydrin 15.86
    1,1,1-trichloroethane 1.07
    2-aminoethanol 6.66
    morpholine-4-carbaldehyde 49.36
    sulfolane 41.57
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.38
    n-hexyl acetate 1.29
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.77
    sec-butyl acetate 0.54
    tert-butyl acetate 1.48
    decalin 0.02
    glycerin 18.16
    diglyme 12.52
    acrylic acid 8.98
    isopropyl myristate 0.3
    n-butyric acid 2.23
    acetyl acetate 3.04
    di(2-ethylhexyl) phthalate 0.65
    ethyl propionate 1.23
    nitromethane 49.27
    1,2-diethoxyethane 2.31
    benzonitrile 1.03
    trioctyl phosphate 0.41
    1-bromopropane 0.44
    gamma-valerolactone 31.97
    n-decanol 0.3
    triethyl phosphate 0.52
    4-methyl-2-pentanol 0.19
    propionitrile 1.1
    vinylene carbonate 5.76
    1,1,2-trichlorotrifluoroethane 26.79
    DMS 2.78
    cumene 0.15
    2-octanol 0.31
    2-hexanone 1.07
    octyl acetate 0.62
    limonene 0.19
    1,2-dimethoxyethane 11.09
    ethyl orthosilicate 0.47
    tributyl phosphate 0.35
    diacetone alcohol 3.97
    N,N-dimethylaniline 1.27
    acrylonitrile 3.19
    aniline 1.3
    1,3-propanediol 4.76
    bromobenzene 0.56
    dibromomethane 1.35
    1,1,2,2-tetrachloroethane 4.76
    2-methyl-cyclohexyl acetate 0.63
    tetrabutyl urea 0.84
    diisobutyl methanol 0.13
    2-phenylethanol 1.36
    styrene 0.3
    dioctyl adipate 0.77
    dimethyl sulfate 20.35
    ethyl butyrate 0.77
    methyl lactate 8.84
    butyl lactate 1.85
    diethyl carbonate 0.51
    propanediol butyl ether 6.13
    triethyl orthoformate 0.87
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 2.89
    morpholine 12.79
    tert-butylamine 0.2
    n-dodecanol 0.17
    dimethoxymethane 34.46
    ethylene carbonate 3.19
    cyrene 9.91
    2-ethoxyethyl acetate 3.93
    2-ethylhexyl acetate 0.39
    1,2,4-trichlorobenzene 1.18
    4-methylpyridine 2.95
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.13
    DEF 4.72
    dimethyl isosorbide 8.34
    tetrachloroethylene 3.41
    eugenol 3.12
    triacetin 3.64
    span 80 3.55
    1,4-butanediol 2.17
    1,1-dichloroethane 1.09
    2-methyl-1-pentanol 0.3
    methyl formate 24.54
    2-methyl-1-butanol 0.35
    n-decane 0.03
    butyronitrile 0.56
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.16
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 1.51
    tetrahydropyran 2.46
    tert-amyl methyl ether 0.55
    2,5,8-trioxanonane 7.09
    1-hexene 0.11
    2-isopropoxyethanol 3.85
    2,2,2-trifluoroethanol 9.91
    methyl butyrate 1.48

    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