2,3,6-Trimethylphenol

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  • Identifiers

    CAS number
    2416-94-6

    Molecular formula
    C9H12O

    SMILES
    CC1=C(C(=C(C=C1)C)O)C

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 86.56%
    Smoky 69.86%
    Spicy 67.76%
    Medicinal 64.87%
    Leathery 55.24%
    Woody 51.6%
    Burnt 47.82%
    Sweet 39.71%
    Musty 38.96%
    Animal 30.64%

     

    Flavor
    Phenolic 60.87%
    Medicinal 45.89%
    Sweet 37.06%
    Smoke 36.91%
    Smoky 36.91%
    Bacon 32.49%
    Musty 29.43%
    Phenol 29.28%
    Medicine 26.84%
    Powdery 25.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.9 (weak base)

    Molecular weight
    136.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 58 °C
    • 63.5 - 64 °C

    Boiling point

    • 226 °C
    • 226.00 °C. @ 760.00 mm Hg

    Flash point

    • 96.04 ˚C est.
    • 100 °C

    Solubility expt.

    • Very soluble in ethanol, ether, benzene.
    • Water solubility of 1,580 mg/l at 25 °C.
    • 1.58 mg/mL at 25 °C
    • insoluble in water
    • 50% soluble in ethyl alcohol (in ethanol)

  • Synonyms

    • 2,3,6-TRIMETHYLPHENOL
    • 2416-94-6
    • 3-Hydroxypseudocumene
    • Phenol, 2,3,6-trimethyl-
    • 1-Hydroxy-2,3,6-trimethylbenzene
    • 2,3,6-trimethyl-phenol
    • HSDB 5876
    • UNII-05WKL2L5LJ
    • EINECS 219-330-3
    • 05WKL2L5LJ
    • NSC 91509
    • DTXSID6022187
    • MFCD00002229
    • NSC-91509
    • DTXCID602187
    • FEMA NO. 3963
    • EC 219-330-3
    • 2,3,6-TRIMETHYLPHENOL [FHFI]
    • 2,3,6-TRIMETHYLPHENOL [HSDB]
    • fema 3963
    • CAS-2416-94-6
    • 2,3,6-TRIMETHYL PHENOL
    • 3Hydroxypseudocumene
    • NSC91509
    • 2,5,6-trimethylphenol
    • Phenol, 2,3,6trimethyl
    • SCHEMBL23915
    • 1Hydroxy2,3,6trimethylbenzene
    • CHEMBL3182738
    • 2,3,6-Trimethylphenol, 95%
    • CHEBI:169180
    • Tox21_202274
    • Tox21_300059
    • 1-Hydroxy-2,3, 6-trimethylbenzene
    • STL280176
    • AKOS000120327
    • CCG-302510
    • FT54823
    • NCGC00247892-01
    • NCGC00247892-02
    • NCGC00253981-01
    • NCGC00259823-01
    • AC-10656
    • LS-13646
    • CS-0186482
    • NS00006095
    • T0877
    • EN300-20609
    • Q27236151
    • Z104479158
    • 219-330-3
    • 25511-57-3

  • Applications

    2,3,6-Trimethylphenol (CAS 2416-94-6) is primarily used as an intermediate for the synthesis of specialty chemicals across several industries: in perfumery/fragrance, it can serve as a building block for selected aroma compounds; in cosmetics/personal care, it may be employed as an intermediate or fragrance-related raw material; in coatings and inks, it provides a phenolic core leveraged in resin formulations; in polymers/plastics, it is explored as a precursor for antioxidants and stabilizers to improve polymer durability; in dyes/pigments, it may be used to manufacture colorants and related intermediates; in industrial manufacturing, it functions as a versatile starting material for complex organic syntheses. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1381.9
    methanol 1645.97
    isopropanol 1004.51
    water 14.53
    ethyl acetate 1114.66
    n-propanol 1154.45
    acetone 1113.56
    n-butanol 891.78
    acetonitrile 1658.71
    DMF 1124.4
    toluene 302.0
    isobutanol 707.57
    1,4-dioxane 3203.63
    methyl acetate 1065.77
    THF 2686.0
    2-butanone 1056.14
    n-pentanol 653.18
    sec-butanol 739.1
    n-hexane 315.02
    ethylene glycol 167.91
    NMP 560.59
    cyclohexane 202.52
    DMSO 1068.19
    n-butyl acetate 836.86
    n-octanol 448.56
    chloroform 2216.08
    n-propyl acetate 771.55
    acetic acid 614.68
    dichloromethane 2014.01
    cyclohexanone 1074.53
    propylene glycol 175.75
    isopropyl acetate 558.96
    DMAc 461.06
    2-ethoxyethanol 943.89
    isopentanol 641.36
    n-heptane 177.54
    ethyl formate 764.16
    1,2-dichloroethane 1468.29
    n-hexanol 785.45
    2-methoxyethanol 1167.3
    isobutyl acetate 431.33
    tetrachloromethane 635.04
    n-pentyl acetate 512.87
    transcutol 1421.45
    n-heptanol 486.54
    ethylbenzene 286.07
    MIBK 509.44
    2-propoxyethanol 1035.06
    tert-butanol 1212.28
    MTBE 1325.93
    2-butoxyethanol 694.03
    propionic acid 654.08
    o-xylene 237.62
    formic acid 330.97
    diethyl ether 1777.29
    m-xylene 247.58
    p-xylene 357.88
    chlorobenzene 447.43
    dimethyl carbonate 308.88
    n-octane 105.57
    formamide 752.66
    cyclopentanone 1337.03
    2-pentanone 846.52
    anisole 608.93
    cyclopentyl methyl ether 999.63
    gamma-butyrolactone 1503.52
    1-methoxy-2-propanol 829.72
    pyridine 940.45
    3-pentanone 649.77
    furfural 854.45
    n-dodecane 61.78
    diethylene glycol 533.94
    diisopropyl ether 457.72
    tert-amyl alcohol 851.91
    acetylacetone 600.95
    n-hexadecane 69.26
    acetophenone 379.83
    methyl propionate 752.5
    isopentyl acetate 658.43
    trichloroethylene 1809.36
    n-nonanol 394.47
    cyclohexanol 540.73
    benzyl alcohol 348.34
    2-ethylhexanol 448.66
    isooctanol 396.89
    dipropyl ether 747.84
    1,2-dichlorobenzene 417.43
    ethyl lactate 201.75
    propylene carbonate 643.71
    n-methylformamide 1078.99
    2-pentanol 627.31
    n-pentane 217.94
    1-propoxy-2-propanol 657.04
    1-methoxy-2-propyl acetate 543.8
    2-(2-methoxypropoxy) propanol 374.24
    mesitylene 196.59
    ε-caprolactone 915.55
    p-cymene 170.75
    epichlorohydrin 2040.4
    1,1,1-trichloroethane 1358.35
    2-aminoethanol 429.43
    morpholine-4-carbaldehyde 1062.27
    sulfolane 1123.96
    2,2,4-trimethylpentane 102.06
    2-methyltetrahydrofuran 1718.17
    n-hexyl acetate 686.76
    isooctane 108.43
    2-(2-butoxyethoxy)ethanol 636.35
    sec-butyl acetate 424.98
    tert-butyl acetate 634.21
    decalin 126.04
    glycerin 216.97
    diglyme 1219.41
    acrylic acid 404.39
    isopropyl myristate 264.35
    n-butyric acid 780.95
    acetyl acetate 414.65
    di(2-ethylhexyl) phthalate 168.06
    ethyl propionate 607.35
    nitromethane 1492.26
    1,2-diethoxyethane 1023.83
    benzonitrile 411.38
    trioctyl phosphate 160.74
    1-bromopropane 950.04
    gamma-valerolactone 1570.94
    n-decanol 288.27
    triethyl phosphate 208.57
    4-methyl-2-pentanol 356.98
    propionitrile 1191.14
    vinylene carbonate 611.16
    1,1,2-trichlorotrifluoroethane 580.89
    DMS 372.17
    cumene 231.1
    2-octanol 356.52
    2-hexanone 744.35
    octyl acetate 333.26
    limonene 247.01
    1,2-dimethoxyethane 1811.92
    ethyl orthosilicate 232.28
    tributyl phosphate 182.67
    diacetone alcohol 555.34
    N,N-dimethylaniline 382.93
    acrylonitrile 1134.9
    aniline 385.17
    1,3-propanediol 662.71
    bromobenzene 438.48
    dibromomethane 1433.17
    1,1,2,2-tetrachloroethane 1353.88
    2-methyl-cyclohexyl acetate 349.94
    tetrabutyl urea 206.53
    diisobutyl methanol 273.65
    2-phenylethanol 440.22
    styrene 316.66
    dioctyl adipate 265.47
    dimethyl sulfate 350.68
    ethyl butyrate 538.09
    methyl lactate 218.86
    butyl lactate 280.6
    diethyl carbonate 326.08
    propanediol butyl ether 378.06
    triethyl orthoformate 362.45
    p-tert-butyltoluene 185.77
    methyl 4-tert-butylbenzoate 363.72
    morpholine 2545.32
    tert-butylamine 889.62
    n-dodecanol 215.23
    dimethoxymethane 1107.25
    ethylene carbonate 588.19
    cyrene 303.67
    2-ethoxyethyl acetate 605.65
    2-ethylhexyl acetate 513.83
    1,2,4-trichlorobenzene 415.75
    4-methylpyridine 796.7
    dibutyl ether 590.28
    2,6-dimethyl-4-heptanol 273.65
    DEF 713.21
    dimethyl isosorbide 620.79
    tetrachloroethylene 1050.73
    eugenol 368.34
    triacetin 330.51
    span 80 339.77
    1,4-butanediol 269.07
    1,1-dichloroethane 1418.04
    2-methyl-1-pentanol 500.73
    methyl formate 761.9
    2-methyl-1-butanol 608.63
    n-decane 114.17
    butyronitrile 1036.38
    3,7-dimethyl-1-octanol 350.89
    1-chlorooctane 344.58
    1-chlorotetradecane 130.93
    n-nonane 118.29
    undecane 80.58
    tert-butylcyclohexane 162.01
    cyclooctane 95.6
    cyclopentanol 637.18
    tetrahydropyran 2104.85
    tert-amyl methyl ether 722.08
    2,5,8-trioxanonane 666.43
    1-hexene 704.17
    2-isopropoxyethanol 648.32
    2,2,2-trifluoroethanol 287.0
    methyl butyrate 733.31

    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