3,4,5-Trimethoxyphenol

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  • Identifiers

    CAS number
    642-71-7

    Molecular formula
    C9H12O4

    SMILES
    COC1=CC(=CC(=C1OC)OC)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 67.34%
    Spicy 60.45%
    Vanilla 53.02%
    Smoky 52.95%
    Woody 49.73%
    Sweet 43.36%
    Balsamic 39.29%
    Burnt 37.54%
    Medicinal 35.28%
    Clove 32.99%

     

    Flavor
    Bitter 37.9%
    Phenolic 36.07%
    Spice 35.92%
    Smoky 29.71%
    Woody 27.48%
    Musty 26.77%
    Smoke 26.14%
    Eugenol 25.44%
    Bacon 24.22%
    Parsley 23.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    8.94 (weak base)

    Molecular weight
    184.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    309°C

    Flash point

    • 117.19 ˚C est.

  • Synonyms

    • 3,4,5-Trimethoxyphenol
    • Antiarol
    • 642-71-7
    • Phenol, 3,4,5-trimethoxy-
    • WXG8D4R582
    • EINECS 211-387-2
    • AI3-38432
    • CHEBI:2760
    • DTXSID20214405
    • TRIMETHOXYPHENOL, 3,4,5-
    • 3',4',5'-TRIMETHOXYPHENOL
    • RefChem:485777
    • DTXCID80136896
    • 211-387-2
    • MFCD00008389
    • 3,4,5-trimethoxy-phenol
    • 3,4,5-TRIMETHOXY PHENOL
    • antiaiol
    • Spectrum_000525
    • SpecPlus_000623
    • Spectrum3_001208
    • Spectrum4_001487
    • Spectrum5_000193
    • 3,4,5-trirnethoxyphenol
    • UNII-WXG8D4R582
    • BSPBio_002596
    • KBioGR_002093
    • KBioSS_001005
    • SPECTRUM200110
    • DivK1c_006719
    • SCHEMBL210578
    • SCHEMBL596051
    • orb1304824
    • CHEMBL1319047
    • KBio1_001663
    • KBio2_001005
    • KBio2_003573
    • KBio2_006141
    • KBio3_002096
    • 3,4,5-Trimethoxyphenol, 97%
    • EBC-47290
    • s4936
    • AKOS005258271
    • AC-5984
    • CCG-214337
    • CS-W017005
    • FT00134
    • GF-0143
    • HY-W016289
    • NCGC00095916-01
    • NCGC00095916-02
    • ST092709
    • SY061990
    • DB-054637
    • NS00021306
    • EN300-80256
    • A10928
    • AE-641/00664035
    • F209923
    • SR-05000002420
    • SR-05000002420-1
    • BRD-K28698314-001-01-3
    • BRD-K28698314-001-02-1
    • Q27105809
    • Z1219738605
    • InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H
    • 642-71-7

  • Applications

    3,4,5-Trimethoxyphenol (CAS 642-71-7) is primarily used as an aroma-chemical intermediate and fragrance ingredient. In practice, it is commonly evaluated for the synthesis of more complex fragrance compounds and as a starting material for aroma chemicals in perfumery; it may be employed in cosmetics and personal care formulations as a fragrance component; it can serve as an odor-active intermediate in household products; it is sometimes used as a specialty chemical precursor in polymers, coatings, and inks to enable resin modification or functionalization; and it may appear in industrial manufacturing as a process intermediate for the production of other specialty chemicals, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 169.61
    methanol 264.38
    isopropanol 109.42
    water 2.23
    ethyl acetate 146.76
    n-propanol 113.24
    acetone 327.57
    n-butanol 85.7
    acetonitrile 220.8
    DMF 797.52
    toluene 29.03
    isobutanol 75.33
    1,4-dioxane 409.72
    methyl acetate 222.63
    THF 467.96
    2-butanone 170.88
    n-pentanol 70.0
    sec-butanol 78.51
    n-hexane 5.44
    ethylene glycol 343.72
    NMP 387.05
    cyclohexane 17.38
    DMSO 900.06
    n-butyl acetate 76.56
    n-octanol 52.21
    chloroform 337.0
    n-propyl acetate 92.55
    acetic acid 246.33
    dichloromethane 438.76
    cyclohexanone 224.51
    propylene glycol 143.51
    isopropyl acetate 70.77
    DMAc 349.38
    2-ethoxyethanol 249.84
    isopentanol 59.27
    n-heptane 10.75
    ethyl formate 244.53
    1,2-dichloroethane 288.96
    n-hexanol 79.07
    2-methoxyethanol 545.35
    isobutyl acetate 54.4
    tetrachloromethane 77.28
    n-pentyl acetate 56.17
    transcutol 151.38
    n-heptanol 47.14
    ethylbenzene 28.35
    MIBK 59.39
    2-propoxyethanol 209.67
    tert-butanol 127.03
    MTBE 65.83
    2-butoxyethanol 102.16
    propionic acid 168.03
    o-xylene 33.49
    formic acid 187.12
    diethyl ether 82.43
    m-xylene 28.22
    p-xylene 42.46
    chlorobenzene 87.6
    dimethyl carbonate 137.86
    n-octane 6.39
    formamide 324.54
    cyclopentanone 353.63
    2-pentanone 112.65
    anisole 93.7
    cyclopentyl methyl ether 122.45
    gamma-butyrolactone 472.3
    1-methoxy-2-propanol 253.23
    pyridine 191.37
    3-pentanone 93.37
    furfural 463.52
    n-dodecane 6.51
    diethylene glycol 340.71
    diisopropyl ether 21.2
    tert-amyl alcohol 86.03
    acetylacetone 182.74
    n-hexadecane 7.5
    acetophenone 103.5
    methyl propionate 169.64
    isopentyl acetate 61.4
    trichloroethylene 445.76
    n-nonanol 46.61
    cyclohexanol 101.71
    benzyl alcohol 104.03
    2-ethylhexanol 52.22
    isooctanol 37.62
    dipropyl ether 51.67
    1,2-dichlorobenzene 104.83
    ethyl lactate 97.63
    propylene carbonate 246.32
    n-methylformamide 436.84
    2-pentanol 48.9
    n-pentane 5.87
    1-propoxy-2-propanol 109.21
    1-methoxy-2-propyl acetate 107.7
    2-(2-methoxypropoxy) propanol 83.53
    mesitylene 21.84
    ε-caprolactone 193.1
    p-cymene 29.28
    epichlorohydrin 474.58
    1,1,1-trichloroethane 197.18
    2-aminoethanol 215.49
    morpholine-4-carbaldehyde 420.35
    sulfolane 612.53
    2,2,4-trimethylpentane 5.31
    2-methyltetrahydrofuran 197.52
    n-hexyl acetate 77.32
    isooctane 4.09
    2-(2-butoxyethoxy)ethanol 102.0
    sec-butyl acetate 46.93
    tert-butyl acetate 75.85
    decalin 11.37
    glycerin 290.24
    diglyme 233.87
    acrylic acid 195.63
    isopropyl myristate 34.43
    n-butyric acid 149.71
    acetyl acetate 113.44
    di(2-ethylhexyl) phthalate 46.56
    ethyl propionate 83.7
    nitromethane 567.63
    1,2-diethoxyethane 69.55
    benzonitrile 121.2
    trioctyl phosphate 40.38
    1-bromopropane 86.09
    gamma-valerolactone 417.69
    n-decanol 36.84
    triethyl phosphate 61.88
    4-methyl-2-pentanol 29.62
    propionitrile 129.56
    vinylene carbonate 255.25
    1,1,2-trichlorotrifluoroethane 443.95
    DMS 96.51
    cumene 25.67
    2-octanol 33.61
    2-hexanone 80.79
    octyl acetate 48.72
    limonene 42.04
    1,2-dimethoxyethane 378.17
    ethyl orthosilicate 48.42
    tributyl phosphate 41.98
    diacetone alcohol 120.8
    N,N-dimethylaniline 67.87
    acrylonitrile 216.88
    aniline 77.98
    1,3-propanediol 232.18
    bromobenzene 84.88
    dibromomethane 231.58
    1,1,2,2-tetrachloroethane 370.72
    2-methyl-cyclohexyl acetate 66.76
    tetrabutyl urea 57.23
    diisobutyl methanol 32.01
    2-phenylethanol 94.43
    styrene 34.7
    dioctyl adipate 62.5
    dimethyl sulfate 264.41
    ethyl butyrate 73.22
    methyl lactate 163.73
    butyl lactate 57.39
    diethyl carbonate 66.22
    propanediol butyl ether 91.89
    triethyl orthoformate 54.95
    p-tert-butyltoluene 29.21
    methyl 4-tert-butylbenzoate 93.57
    morpholine 362.77
    tert-butylamine 59.46
    n-dodecanol 29.39
    dimethoxymethane 382.6
    ethylene carbonate 202.31
    cyrene 141.46
    2-ethoxyethyl acetate 79.17
    2-ethylhexyl acetate 50.05
    1,2,4-trichlorobenzene 119.57
    4-methylpyridine 149.38
    dibutyl ether 40.83
    2,6-dimethyl-4-heptanol 32.01
    DEF 173.2
    dimethyl isosorbide 146.55
    tetrachloroethylene 277.15
    eugenol 92.0
    triacetin 85.05
    span 80 72.74
    1,4-butanediol 126.06
    1,1-dichloroethane 176.46
    2-methyl-1-pentanol 49.64
    methyl formate 496.55
    2-methyl-1-butanol 57.86
    n-decane 9.58
    butyronitrile 113.95
    3,7-dimethyl-1-octanol 41.83
    1-chlorooctane 36.68
    1-chlorotetradecane 17.17
    n-nonane 9.04
    undecane 7.78
    tert-butylcyclohexane 9.76
    cyclooctane 7.02
    cyclopentanol 151.73
    tetrahydropyran 183.96
    tert-amyl methyl ether 53.96
    2,5,8-trioxanonane 157.04
    1-hexene 18.7
    2-isopropoxyethanol 128.24
    2,2,2-trifluoroethanol 168.45
    methyl butyrate 125.65

    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