MS 3 (enzyme inhibitor)

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  • Identifiers

    CAS number
    58265-74-0

    Molecular formula
    C21H24O7

    SMILES
    CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)CO)CO)O)CC=C(C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 42.16%
    Phenolic 38.65%
    Odorless 38.21%
    Balsamic 37.18%
    Woody 37.16%
    Floral 36.68%
    Fruity 32.35%
    Spicy 32.08%
    Dry 28.51%
    Powdery 26.58%

     

    Flavor
    Bitter 81.89%
    Odorless 36.35%
    Bland 29.9%
    Mild 25.02%
    Sweet-like 21.88%
    Parsley 21.09%
    Cedarleaf 20.73%
    Lovage 20.18%
    Eugenol 20.02%
    Broom 19.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    9.26 (weak base)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1496°C

    Melting point expt.

    • 92 °C

    Flash point

    • 255.51 ˚C est.

  • Synonyms

    • 58265-74-0
    • MS 3 (enzyme inhibitor)
    • RefChem:1090036
    • MS 3
    • 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
    • MS-3
    • Emulsifier OS
    • Glyo-I
    • [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
    • MS-3 (GLYOXALASE INHIBITOR)
    • NSC-302378
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-buten-1-yl)phenyl ester
    • BRN 2787821
    • MS3 (enzyme inhibitor)
    • XSJ78ZYN5C
    • CHEMBL2005906
    • SCHEMBL23527374
    • SCHEMBL29359853
    • DTXSID10206995
    • CHEBI:191502
    • NSC302378
    • NSC 302378
    • beta-Resorcylic acid, 6-methyl-, 3,4-bis(hydroxymethyl)-5-hydroxy-6-(3-methyl-2-butenyl)phenyl ester
    • NCI60_002553
    • 3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoate
    • (4,5-BIS(HYDROXYMETHYL)-2-(3-METHYLBUT-2-ENYL)-3-OXIDANYL-PHENYL) 2-METHYL-4,6-BIS(OXIDANYL)BENZOATE
    • 2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9CI
    • 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl2,4-dihydroxy-6-methylbenzoate
    • 58265-74-0

  • Applications

    MS 3 (enzyme inhibitor) is commonly used in laboratory research as a tool compound for enzyme inhibition assays, supporting mechanism studies, activity profiling, and target validation in biochemical and drug-discovery programs. It may also be encountered as an intermediate or building block in organic synthesis during the preparation of enzyme-modulating compounds. In formulations and analytical workflows, it can serve as a reference standard or reagent for assay development and method validation. Depending on the formulation context, it may be evaluated for use in specialty applications in industrial chemistry, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.13
    methanol 74.11
    isopropanol 26.96
    water 0.03
    ethyl acetate 29.87
    n-propanol 37.54
    acetone 72.47
    n-butanol 22.52
    acetonitrile 18.38
    DMF 459.76
    toluene 1.9
    isobutanol 17.67
    1,4-dioxane 59.26
    methyl acetate 39.24
    THF 306.08
    2-butanone 58.18
    n-pentanol 17.4
    sec-butanol 20.85
    n-hexane 0.19
    ethylene glycol 38.02
    NMP 336.14
    cyclohexane 0.17
    DMSO 1192.99
    n-butyl acetate 16.59
    n-octanol 5.01
    chloroform 9.06
    n-propyl acetate 17.46
    acetic acid 117.89
    dichloromethane 7.87
    cyclohexanone 58.76
    propylene glycol 111.83
    isopropyl acetate 19.96
    DMAc 388.1
    2-ethoxyethanol 123.42
    isopentanol 16.83
    n-heptane 0.21
    ethyl formate 19.43
    1,2-dichloroethane 11.64
    n-hexanol 11.13
    2-methoxyethanol 404.34
    isobutyl acetate 9.84
    tetrachloromethane 0.91
    n-pentyl acetate 10.82
    transcutol 258.06
    n-heptanol 7.27
    ethylbenzene 1.08
    MIBK 22.06
    2-propoxyethanol 146.25
    tert-butanol 42.43
    MTBE 11.08
    2-butoxyethanol 46.97
    propionic acid 59.36
    o-xylene 1.5
    formic acid 79.37
    diethyl ether 9.73
    m-xylene 1.8
    p-xylene 1.51
    chlorobenzene 2.52
    dimethyl carbonate 54.62
    n-octane 0.1
    formamide 138.72
    cyclopentanone 172.27
    2-pentanone 39.43
    anisole 8.84
    cyclopentyl methyl ether 31.21
    gamma-butyrolactone 233.72
    1-methoxy-2-propanol 315.44
    pyridine 24.26
    3-pentanone 24.73
    furfural 88.33
    n-dodecane 0.11
    diethylene glycol 160.72
    diisopropyl ether 2.06
    tert-amyl alcohol 26.15
    acetylacetone 87.24
    n-hexadecane 0.12
    acetophenone 17.05
    methyl propionate 60.87
    isopentyl acetate 16.12
    trichloroethylene 25.21
    n-nonanol 5.52
    cyclohexanol 12.76
    benzyl alcohol 15.49
    2-ethylhexanol 4.96
    isooctanol 5.89
    dipropyl ether 8.26
    1,2-dichlorobenzene 3.3
    ethyl lactate 33.86
    propylene carbonate 55.84
    n-methylformamide 167.36
    2-pentanol 11.56
    n-pentane 0.18
    1-propoxy-2-propanol 86.41
    1-methoxy-2-propyl acetate 63.13
    2-(2-methoxypropoxy) propanol 56.67
    mesitylene 1.13
    ε-caprolactone 63.8
    p-cymene 1.31
    epichlorohydrin 179.57
    1,1,1-trichloroethane 6.16
    2-aminoethanol 88.89
    morpholine-4-carbaldehyde 244.83
    sulfolane 550.54
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 57.18
    n-hexyl acetate 14.12
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 81.67
    sec-butyl acetate 10.89
    tert-butyl acetate 31.11
    decalin 0.16
    glycerin 235.04
    diglyme 126.7
    acrylic acid 66.56
    isopropyl myristate 5.82
    n-butyric acid 51.78
    acetyl acetate 19.68
    di(2-ethylhexyl) phthalate 9.85
    ethyl propionate 19.68
    nitromethane 284.77
    1,2-diethoxyethane 29.01
    benzonitrile 7.93
    trioctyl phosphate 7.65
    1-bromopropane 3.67
    gamma-valerolactone 280.81
    n-decanol 4.01
    triethyl phosphate 11.1
    4-methyl-2-pentanol 7.67
    propionitrile 16.03
    vinylene carbonate 38.02
    1,1,2-trichlorotrifluoroethane 156.18
    DMS 27.4
    cumene 0.92
    2-octanol 3.93
    2-hexanone 20.51
    octyl acetate 8.57
    limonene 2.13
    1,2-dimethoxyethane 112.12
    ethyl orthosilicate 9.83
    tributyl phosphate 9.0
    diacetone alcohol 103.87
    N,N-dimethylaniline 7.76
    acrylonitrile 30.18
    aniline 9.05
    1,3-propanediol 115.32
    bromobenzene 1.86
    dibromomethane 4.04
    1,1,2,2-tetrachloroethane 26.72
    2-methyl-cyclohexyl acetate 14.34
    tetrabutyl urea 14.71
    diisobutyl methanol 4.8
    2-phenylethanol 15.7
    styrene 1.2
    dioctyl adipate 12.91
    dimethyl sulfate 154.6
    ethyl butyrate 14.33
    methyl lactate 111.82
    butyl lactate 24.9
    diethyl carbonate 9.39
    propanediol butyl ether 52.69
    triethyl orthoformate 14.71
    p-tert-butyltoluene 1.69
    methyl 4-tert-butylbenzoate 28.95
    morpholine 131.59
    tert-butylamine 7.99
    n-dodecanol 2.78
    dimethoxymethane 229.13
    ethylene carbonate 30.16
    cyrene 79.46
    2-ethoxyethyl acetate 28.58
    2-ethylhexyl acetate 10.0
    1,2,4-trichlorobenzene 6.11
    4-methylpyridine 18.44
    dibutyl ether 4.51
    2,6-dimethyl-4-heptanol 4.8
    DEF 62.52
    dimethyl isosorbide 120.41
    tetrachloroethylene 10.16
    eugenol 29.62
    triacetin 33.61
    span 80 43.61
    1,4-butanediol 31.34
    1,1-dichloroethane 6.44
    2-methyl-1-pentanol 12.42
    methyl formate 100.62
    2-methyl-1-butanol 15.92
    n-decane 0.19
    butyronitrile 10.89
    3,7-dimethyl-1-octanol 5.91
    1-chlorooctane 1.23
    1-chlorotetradecane 0.53
    n-nonane 0.15
    undecane 0.14
    tert-butylcyclohexane 0.17
    cyclooctane 0.08
    cyclopentanol 33.19
    tetrahydropyran 24.8
    tert-amyl methyl ether 11.13
    2,5,8-trioxanonane 93.81
    1-hexene 1.05
    2-isopropoxyethanol 56.41
    2,2,2-trifluoroethanol 36.4
    methyl butyrate 25.53

    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