2,4,6-Trichloroanisole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    87-40-1

    Molecular formula
    C7H5Cl3O

    SMILES
    COC1=C(C=C(C=C1Cl)Cl)Cl

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 43.03%
    Woody 33.66%
    Spicy 33.19%
    Burnt 31.79%
    Smoky 30.79%
    Dry 27.37%
    Sweet 27.3%
    Animal 26.81%
    Fruity 24.73%
    Powdery 24.46%

     

    Flavor
    Bitter 51.62%
    Odorless 27.19%
    Mild 26.67%
    Roasted 23.14%
    Meaty 20.24%
    Orange flower 20.21%
    Very strong 20.03%
    Flat 20.03%
    Scallion 20.01%
    Sweet-like 20.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    4.84 (weak acid)

    Molecular weight
    211.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 61 - 62 °C

    Boiling point

    • 241.00 °C. @ 760.00 mm Hg

    Flash point

    • 97.9 ˚C est.

    Solubility expt.

    • 0.01 mg/mL at 20 °C

  • Synonyms

    • 2,4,6-TRICHLOROANISOLE
    • 87-40-1
    • 1,3,5-Trichloro-2-methoxybenzene
    • Tyrene
    • TRICHLOROANISOLE
    • Benzene, 1,3,5-trichloro-2-methoxy-
    • 2,4,6-Trichloro-1-methoxybenzene
    • Methyl 2,4,6-trichlorophenyl ether
    • Anisole, 2,4,6-trichloro-
    • 2,4.6-Trichloroanisole
    • EINECS 201-743-5
    • MFCD00000588
    • NSC 35142
    • NSC-35142
    • AI3-09173
    • 31O3X41254
    • DTXSID9073886
    • CHEBI:19333
    • 1,3,5-trichloro-2-methoxy-benzene
    • 2,4,6-TRICHLOROANISOLE [MI]
    • 1-METHOXY-2,4,6-TRICHLOROBENZENE
    • UNII-31O3X41254
    • 2,6-Trichloroanisole
    • Anisole,4,6-trichloro-
    • 2,4,6-Trichloro-Anisole
    • SCHEMBL54507
    • 1,5-Trichloro-2-methoxybenzene
    • DTXCID0048551
    • 2,4,6-Trichloroanisole, 99%
    • Methyl 2,6-trichlorophenyl ether
    • Benzene,3,5-trichloro-2-methoxy-
    • NSC35142
    • Anisole, 2,4,6-trichloro-(8CI)
    • AKOS015849927
    • Anisole, 2,4,6-trichloro- (8CI)
    • Dibromobis(triphenylphosphine)cobalt(II)
    • 1,3,5-Trichloro-2-methoxybenzene, 9CI
    • AS-60959
    • FT159570
    • SY051443
    • DB-057000
    • CS-0150571
    • NS00008077
    • T0867
    • Benzene, 1,3,5-trichloro-2-methoxy-(9CI)
    • Benzene, 1,3,5-trichloro-2-methoxy- (9CI)
    • F20912
    • Q209191
    • 2,4,6-Trichloroanisole 10 microg/mL in Isooctane
    • 2,4,6-Trichloroanisole 100 microg/mL in Methanol
    • 2,4,6-Trichloroanisole 1000 microg/mL in Methanol
    • 2,4,6-Trichloroanisole, PESTANAL(R), analytical standard
    • 201-743-5

  • Applications

    2,4,6-Trichloroanisole (CAS 87-40-1) is best known as a potent odorant that contributes to cork taint in wine and related packaging materials. In practice, it is often evaluated in sensory analysis and used as a reference compound for odor thresholds in GC-O and GC-MS. It also appears as a target analyte in environmental monitoring and quality-control programs to detect chlorinated anisoles in water and air. Because of its volatility and persistent musty aroma, it is routinely considered in wine-quality programs and in research on odor pollution and analytical methods related to halogenated aromatics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 599.89
    methanol 572.72
    isopropanol 387.55
    water 2.41
    ethyl acetate 1333.59
    n-propanol 433.88
    acetone 1356.54
    n-butanol 522.59
    acetonitrile 822.84
    DMF 1006.22
    toluene 596.83
    isobutanol 338.47
    1,4-dioxane 2125.01
    methyl acetate 998.92
    THF 2621.84
    2-butanone 825.91
    n-pentanol 445.89
    sec-butanol 377.02
    n-hexane 173.33
    ethylene glycol 159.44
    NMP 943.16
    cyclohexane 441.66
    DMSO 921.39
    n-butyl acetate 876.15
    n-octanol 246.1
    chloroform 2494.46
    n-propyl acetate 849.17
    acetic acid 932.77
    dichloromethane 2567.89
    cyclohexanone 1148.98
    propylene glycol 128.84
    isopropyl acetate 785.75
    DMAc 772.94
    2-ethoxyethanol 997.86
    isopentanol 478.95
    n-heptane 259.21
    ethyl formate 891.42
    1,2-dichloroethane 1275.4
    n-hexanol 446.77
    2-methoxyethanol 1299.84
    isobutyl acetate 484.36
    tetrachloromethane 680.57
    n-pentyl acetate 501.91
    transcutol 1979.53
    n-heptanol 233.92
    ethylbenzene 337.11
    MIBK 583.17
    2-propoxyethanol 883.91
    tert-butanol 523.71
    MTBE 758.98
    2-butoxyethanol 498.17
    propionic acid 344.19
    o-xylene 338.0
    formic acid 376.38
    diethyl ether 1244.93
    m-xylene 413.5
    p-xylene 365.12
    chlorobenzene 638.32
    dimethyl carbonate 603.0
    n-octane 94.8
    formamide 705.96
    cyclopentanone 1157.91
    2-pentanone 959.53
    anisole 813.04
    cyclopentyl methyl ether 1299.48
    gamma-butyrolactone 1355.98
    1-methoxy-2-propanol 806.42
    pyridine 1085.21
    3-pentanone 680.16
    furfural 1441.21
    n-dodecane 59.44
    diethylene glycol 683.2
    diisopropyl ether 439.32
    tert-amyl alcohol 446.51
    acetylacetone 1347.64
    n-hexadecane 68.85
    acetophenone 615.19
    methyl propionate 822.16
    isopentyl acetate 659.03
    trichloroethylene 2571.68
    n-nonanol 230.04
    cyclohexanol 641.8
    benzyl alcohol 496.48
    2-ethylhexanol 357.21
    isooctanol 209.55
    dipropyl ether 743.11
    1,2-dichlorobenzene 596.73
    ethyl lactate 317.56
    propylene carbonate 929.99
    n-methylformamide 675.78
    2-pentanol 399.35
    n-pentane 198.98
    1-propoxy-2-propanol 625.01
    1-methoxy-2-propyl acetate 855.78
    2-(2-methoxypropoxy) propanol 450.22
    mesitylene 290.87
    ε-caprolactone 1079.39
    p-cymene 282.86
    epichlorohydrin 1954.47
    1,1,1-trichloroethane 1507.08
    2-aminoethanol 237.19
    morpholine-4-carbaldehyde 1459.98
    sulfolane 1011.83
    2,2,4-trimethylpentane 99.03
    2-methyltetrahydrofuran 1654.62
    n-hexyl acetate 567.1
    isooctane 88.13
    2-(2-butoxyethoxy)ethanol 716.3
    sec-butyl acetate 550.67
    tert-butyl acetate 806.71
    decalin 170.82
    glycerin 209.4
    diglyme 1598.41
    acrylic acid 350.41
    isopropyl myristate 259.05
    n-butyric acid 704.09
    acetyl acetate 1128.65
    di(2-ethylhexyl) phthalate 202.49
    ethyl propionate 729.33
    nitromethane 1821.93
    1,2-diethoxyethane 1117.39
    benzonitrile 632.54
    trioctyl phosphate 161.23
    1-bromopropane 844.04
    gamma-valerolactone 1578.16
    n-decanol 178.45
    triethyl phosphate 371.68
    4-methyl-2-pentanol 261.6
    propionitrile 556.41
    vinylene carbonate 920.78
    1,1,2-trichlorotrifluoroethane 1030.28
    DMS 531.35
    cumene 222.29
    2-octanol 181.03
    2-hexanone 703.93
    octyl acetate 308.55
    limonene 430.35
    1,2-dimethoxyethane 1900.05
    ethyl orthosilicate 389.86
    tributyl phosphate 222.28
    diacetone alcohol 647.74
    N,N-dimethylaniline 478.18
    acrylonitrile 629.8
    aniline 534.09
    1,3-propanediol 488.49
    bromobenzene 741.3
    dibromomethane 1605.12
    1,1,2,2-tetrachloroethane 1521.33
    2-methyl-cyclohexyl acetate 500.03
    tetrabutyl urea 272.39
    diisobutyl methanol 262.28
    2-phenylethanol 480.68
    styrene 426.23
    dioctyl adipate 360.95
    dimethyl sulfate 634.2
    ethyl butyrate 777.92
    methyl lactate 333.66
    butyl lactate 294.74
    diethyl carbonate 571.63
    propanediol butyl ether 316.65
    triethyl orthoformate 582.4
    p-tert-butyltoluene 275.04
    methyl 4-tert-butylbenzoate 463.54
    morpholine 1830.89
    tert-butylamine 344.84
    n-dodecanol 148.41
    dimethoxymethane 1441.22
    ethylene carbonate 839.55
    cyrene 547.92
    2-ethoxyethyl acetate 762.64
    2-ethylhexyl acetate 579.05
    1,2,4-trichlorobenzene 618.97
    4-methylpyridine 1015.31
    dibutyl ether 500.42
    2,6-dimethyl-4-heptanol 262.28
    DEF 973.07
    dimethyl isosorbide 1003.36
    tetrachloroethylene 1173.43
    eugenol 461.69
    triacetin 538.01
    span 80 369.6
    1,4-butanediol 250.34
    1,1-dichloroethane 1136.19
    2-methyl-1-pentanol 426.8
    methyl formate 796.32
    2-methyl-1-butanol 419.41
    n-decane 99.93
    butyronitrile 693.22
    3,7-dimethyl-1-octanol 270.49
    1-chlorooctane 271.64
    1-chlorotetradecane 126.25
    n-nonane 105.78
    undecane 73.53
    tert-butylcyclohexane 138.58
    cyclooctane 200.31
    cyclopentanol 577.32
    tetrahydropyran 1679.8
    tert-amyl methyl ether 615.19
    2,5,8-trioxanonane 1035.2
    1-hexene 375.79
    2-isopropoxyethanol 665.68
    2,2,2-trifluoroethanol 485.74
    methyl butyrate 831.82

    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