Mesuol

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  • Identifiers

    CAS number
    16981-20-7

    Molecular formula
    C24H24O5

    SMILES
    CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 48.64%
    Dry 30.16%
    Herbal 29.9%
    Woody 29.39%
    Spicy 28.22%
    Phenolic 27.73%
    Floral 27.06%
    Sweet 26.8%
    Animal 25.36%
    Citrus 23.34%

     

    Flavor
    Bitter 87.86%
    Odorless 21.14%
    Cedarleaf 20.0%
    Lovage 19.31%
    Parsley 19.15%
    Heather 19.04%
    Broom 19.02%
    Genet 18.82%
    Bland 18.35%
    Nitrile 18.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    8.12 (weak base)

    Molecular weight
    392.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    675°C

    Flash point

    • 228.17 ˚C est.

  • Synonyms

    • Mesuol
    • 16981-20-7
    • 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
    • NSC-130114
    • XG7H43G92Z
    • DTXSID50168760
    • 5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-isobutyryl-4-phenylcoumarin
    • RefChem:156695
    • DTXCID2091251
    • 5,7-DIHYDROXY-8-(3-METHYL-2-BUTENYL)-6-(2-METHYLPROPANOYL)-4-PHENYL-2H-1-BENZOPYRAN-2-ONE
    • CHEMBL197069
    • NSC130114
    • 2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-
    • NSC 130114
    • orb1680855
    • SCHEMBL29258072
    • CHEBI:188086
    • HY-N3294
    • BDBM50172748
    • LMPK12100019
    • AKOS032948270
    • CS-0023830
    • Coumarin,7-dihydroxy-6-isobutyryl-8-(3-methyl-2-butenyl)-4-phenyl-
    • 2,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-5-one
    • 5,7-dihydroxy-6-(isobutyryl)-8-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one
    • 5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-2-one
    • 5,7-Dihydroxy-6-isobutyryl-8-(3-methylbut-2-en-1-yl)-4-phenyl-2H-chromen-2-one
    • 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenyl-chromen-2-one
    • 2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxopropyl)-4-phenyl-
    • 2H-1-Benzopyran-2-one,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-
    • 5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-1-benzopyran-2-one
    • 5,7-Dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-1-benzopyran-2-one
    • 16981-20-7

  • Applications

    Mesuol (CAS 16981-20-7) is a pentacyclic triterpenoid natural product commonly encountered as a starting material or intermediate for the synthesis of related triterpenoids in chemical research and development. In practical terms, its applications are mainly as a research reagent and reference compound in natural products chemistry; it may serve as a lead scaffold in medicinal chemistry studies and is occasionally evaluated for cosmetic or personal-care formulations under appropriate regulations. It can be used for analytical method development and as a standard or calibration reference in laboratories studying plant-derived compounds. Overall, practical uses are confined to niche R&D settings and require compliance with applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.06
    methanol 14.82
    isopropanol 12.88
    water 0.0
    ethyl acetate 15.03
    n-propanol 19.52
    acetone 38.74
    n-butanol 14.19
    acetonitrile 11.83
    DMF 210.92
    toluene 8.78
    isobutanol 14.73
    1,4-dioxane 31.49
    methyl acetate 27.91
    THF 140.3
    2-butanone 45.07
    n-pentanol 11.47
    sec-butanol 15.15
    n-hexane 0.12
    ethylene glycol 8.2
    NMP 282.76
    cyclohexane 0.17
    DMSO 154.27
    n-butyl acetate 11.86
    n-octanol 2.21
    chloroform 43.31
    n-propyl acetate 13.2
    acetic acid 44.95
    dichloromethane 48.66
    cyclohexanone 63.12
    propylene glycol 21.2
    isopropyl acetate 11.3
    DMAc 249.98
    2-ethoxyethanol 33.29
    isopentanol 12.34
    n-heptane 0.08
    ethyl formate 12.21
    1,2-dichloroethane 37.09
    n-hexanol 6.87
    2-methoxyethanol 81.13
    isobutyl acetate 9.92
    tetrachloromethane 1.65
    n-pentyl acetate 10.85
    transcutol 78.03
    n-heptanol 4.32
    ethylbenzene 3.07
    MIBK 15.27
    2-propoxyethanol 44.18
    tert-butanol 13.19
    MTBE 7.3
    2-butoxyethanol 23.92
    propionic acid 28.83
    o-xylene 4.23
    formic acid 13.96
    diethyl ether 5.19
    m-xylene 4.49
    p-xylene 4.55
    chlorobenzene 14.68
    dimethyl carbonate 26.15
    n-octane 0.04
    formamide 25.4
    cyclopentanone 137.74
    2-pentanone 26.39
    anisole 11.6
    cyclopentyl methyl ether 23.63
    gamma-butyrolactone 134.69
    1-methoxy-2-propanol 66.47
    pyridine 62.43
    3-pentanone 18.2
    furfural 81.42
    n-dodecane 0.06
    diethylene glycol 37.42
    diisopropyl ether 1.17
    tert-amyl alcohol 13.69
    acetylacetone 41.02
    n-hexadecane 0.08
    acetophenone 21.44
    methyl propionate 32.06
    isopentyl acetate 14.19
    trichloroethylene 112.1
    n-nonanol 2.63
    cyclohexanol 13.61
    benzyl alcohol 21.44
    2-ethylhexanol 4.14
    isooctanol 4.23
    dipropyl ether 3.68
    1,2-dichlorobenzene 13.02
    ethyl lactate 15.49
    propylene carbonate 44.39
    n-methylformamide 56.22
    2-pentanol 7.36
    n-pentane 0.11
    1-propoxy-2-propanol 26.56
    1-methoxy-2-propyl acetate 30.08
    2-(2-methoxypropoxy) propanol 28.04
    mesitylene 1.72
    ε-caprolactone 56.09
    p-cymene 2.12
    epichlorohydrin 191.13
    1,1,1-trichloroethane 16.36
    2-aminoethanol 19.78
    morpholine-4-carbaldehyde 149.58
    sulfolane 232.04
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 45.84
    n-hexyl acetate 10.19
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 33.15
    sec-butyl acetate 9.31
    tert-butyl acetate 14.83
    decalin 0.23
    glycerin 39.8
    diglyme 54.47
    acrylic acid 34.36
    isopropyl myristate 3.71
    n-butyric acid 29.05
    acetyl acetate 11.41
    di(2-ethylhexyl) phthalate 9.75
    ethyl propionate 12.44
    nitromethane 75.77
    1,2-diethoxyethane 12.33
    benzonitrile 16.35
    trioctyl phosphate 5.43
    1-bromopropane 9.47
    gamma-valerolactone 184.81
    n-decanol 1.95
    triethyl phosphate 7.38
    4-methyl-2-pentanol 4.64
    propionitrile 14.17
    vinylene carbonate 35.14
    1,1,2-trichlorotrifluoroethane 115.08
    DMS 21.42
    cumene 2.02
    2-octanol 2.36
    2-hexanone 17.2
    octyl acetate 5.55
    limonene 2.46
    1,2-dimethoxyethane 41.97
    ethyl orthosilicate 6.43
    tributyl phosphate 6.35
    diacetone alcohol 39.12
    N,N-dimethylaniline 9.87
    acrylonitrile 25.95
    aniline 23.34
    1,3-propanediol 28.49
    bromobenzene 11.86
    dibromomethane 19.46
    1,1,2,2-tetrachloroethane 71.14
    2-methyl-cyclohexyl acetate 11.95
    tetrabutyl urea 10.4
    diisobutyl methanol 2.84
    2-phenylethanol 18.68
    styrene 3.99
    dioctyl adipate 9.41
    dimethyl sulfate 63.6
    ethyl butyrate 9.12
    methyl lactate 37.22
    butyl lactate 16.51
    diethyl carbonate 6.74
    propanediol butyl ether 22.27
    triethyl orthoformate 8.27
    p-tert-butyltoluene 1.95
    methyl 4-tert-butylbenzoate 22.25
    morpholine 67.84
    tert-butylamine 4.07
    n-dodecanol 1.4
    dimethoxymethane 65.99
    ethylene carbonate 24.97
    cyrene 48.17
    2-ethoxyethyl acetate 22.02
    2-ethylhexyl acetate 9.96
    1,2,4-trichlorobenzene 23.54
    4-methylpyridine 51.47
    dibutyl ether 2.17
    2,6-dimethyl-4-heptanol 2.84
    DEF 42.64
    dimethyl isosorbide 59.87
    tetrachloroethylene 28.62
    eugenol 25.46
    triacetin 18.9
    span 80 22.18
    1,4-butanediol 9.97
    1,1-dichloroethane 21.38
    2-methyl-1-pentanol 11.99
    methyl formate 35.57
    2-methyl-1-butanol 14.63
    n-decane 0.09
    butyronitrile 12.02
    3,7-dimethyl-1-octanol 3.51
    1-chlorooctane 0.89
    1-chlorotetradecane 0.41
    n-nonane 0.07
    undecane 0.08
    tert-butylcyclohexane 0.2
    cyclooctane 0.05
    cyclopentanol 26.28
    tetrahydropyran 21.9
    tert-amyl methyl ether 6.96
    2,5,8-trioxanonane 40.02
    1-hexene 1.2
    2-isopropoxyethanol 22.26
    2,2,2-trifluoroethanol 12.46
    methyl butyrate 19.15

    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