2,3,4-Trichloroanisole

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  • Identifiers

    CAS number
    54135-80-7

    Molecular formula
    C7H5Cl3O

    SMILES
    COC1=C(C(=C(C=C1)Cl)Cl)Cl

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 48.11%
    Sweet 35.17%
    Smoky 34.78%
    Burnt 34.74%
    Spicy 33.51%
    Woody 29.83%
    Vanilla 28.05%
    Powdery 27.46%
    Odorless 26.66%
    Dry 25.25%

     

    Flavor
    Bitter 61.48%
    Odorless 27.88%
    Mild 27.37%
    Roasted 22.37%
    Sweet-like 21.04%
    Very strong 21.04%
    Meaty 20.89%
    Scallion 20.79%
    Orange flower 20.77%
    Indole 20.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    3.8 (weak acid)

    Molecular weight
    211.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    277°C

    Flash point

    • 100.63 ˚C est.

  • Synonyms

    • 2,3,4-Trichloroanisole
    • 54135-80-7
    • 1,2,3-TRICHLORO-4-METHOXYBENZENE
    • Benzene, 1,2,3-trichloro-4-methoxy-
    • FT5R63843S
    • EINECS 258-990-7
    • DTXSID10202477
    • RefChem:441721
    • DTXCID10124968
    • 258-990-7
    • 2,3,4-Trichloroanisol
    • MFCD00000541
    • 1,2,3-Trichloro-4-methoxy-benzene
    • SCHEMBL53547
    • UNII-FT5R63843S
    • SCHEMBL1047234
    • SCHEMBL30715275
    • MSK158175
    • 1,2,3-Trichloro-4-methoxybenzene #
    • AKOS024319556
    • DB-019651
    • CS-0453417
    • NS00032967
    • 2,3,4-Trichloroanisole 10 microg/mL in Isooctane
    • 2,3,4-Trichloroanisole, PESTANAL(R), analytical standard
    • InChI=1/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H
    • 54135-80-7

  • Applications

    2,3,4-Trichloroanisole is primarily recognized as a potent odorant associated with cork taint in wine and cork-containing products, making it a key target in wine quality control and taint remediation. In fragrance and sensory science, it serves as a reference odorant for evaluating odor perception and calibrating analytical methods, even though it is considered an off-odor rather than a desirable fragrance component. In analytical chemistry, it is used as a standard or marker compound in GC-based methods and odor-threshold studies to quantify cork-taint compounds. It also appears in environmental and industrial hygiene contexts as a contaminant to monitor in facilities handling chlorinated aromatics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.02
    methanol 74.6
    isopropanol 74.86
    water 0.13
    ethyl acetate 664.31
    n-propanol 91.04
    acetone 638.53
    n-butanol 103.34
    acetonitrile 315.02
    DMF 435.88
    toluene 392.73
    isobutanol 68.64
    1,4-dioxane 975.98
    methyl acetate 526.32
    THF 1186.91
    2-butanone 411.47
    n-pentanol 100.23
    sec-butanol 83.71
    n-hexane 45.9
    ethylene glycol 27.72
    NMP 529.91
    cyclohexane 155.48
    DMSO 419.48
    n-butyl acetate 415.06
    n-octanol 70.2
    chloroform 1468.75
    n-propyl acetate 384.23
    acetic acid 252.85
    dichloromethane 1532.33
    cyclohexanone 612.98
    propylene glycol 23.8
    isopropyl acetate 362.81
    DMAc 473.86
    2-ethoxyethanol 256.17
    isopentanol 103.14
    n-heptane 77.11
    ethyl formate 331.79
    1,2-dichloroethane 766.88
    n-hexanol 117.96
    2-methoxyethanol 325.14
    isobutyl acetate 212.4
    tetrachloromethane 426.99
    n-pentyl acetate 239.73
    transcutol 718.88
    n-heptanol 73.01
    ethylbenzene 195.51
    MIBK 242.73
    2-propoxyethanol 271.06
    tert-butanol 132.04
    MTBE 286.47
    2-butoxyethanol 171.67
    propionic acid 115.65
    o-xylene 204.89
    formic acid 70.25
    diethyl ether 402.19
    m-xylene 237.62
    p-xylene 240.77
    chlorobenzene 410.74
    dimethyl carbonate 259.71
    n-octane 30.63
    formamide 186.68
    cyclopentanone 755.31
    2-pentanone 398.53
    anisole 485.08
    cyclopentyl methyl ether 532.67
    gamma-butyrolactone 800.42
    1-methoxy-2-propanol 211.08
    pyridine 778.83
    3-pentanone 344.63
    furfural 875.31
    n-dodecane 20.14
    diethylene glycol 202.43
    diisopropyl ether 150.75
    tert-amyl alcohol 125.1
    acetylacetone 745.04
    n-hexadecane 24.21
    acetophenone 393.6
    methyl propionate 382.36
    isopentyl acetate 317.89
    trichloroethylene 1963.84
    n-nonanol 71.68
    cyclohexanol 177.55
    benzyl alcohol 232.1
    2-ethylhexanol 123.29
    isooctanol 71.14
    dipropyl ether 257.85
    1,2-dichlorobenzene 397.49
    ethyl lactate 114.26
    propylene carbonate 446.81
    n-methylformamide 218.42
    2-pentanol 83.11
    n-pentane 46.9
    1-propoxy-2-propanol 197.62
    1-methoxy-2-propyl acetate 401.45
    2-(2-methoxypropoxy) propanol 203.15
    mesitylene 159.8
    ε-caprolactone 517.01
    p-cymene 143.65
    epichlorohydrin 1129.63
    1,1,1-trichloroethane 1055.59
    2-aminoethanol 46.98
    morpholine-4-carbaldehyde 708.34
    sulfolane 644.81
    2,2,4-trimethylpentane 29.9
    2-methyltetrahydrofuran 796.37
    n-hexyl acetate 240.72
    isooctane 26.41
    2-(2-butoxyethoxy)ethanol 267.94
    sec-butyl acetate 257.22
    tert-butyl acetate 395.22
    decalin 66.86
    glycerin 49.01
    diglyme 750.68
    acrylic acid 127.16
    isopropyl myristate 119.67
    n-butyric acid 203.75
    acetyl acetate 620.33
    di(2-ethylhexyl) phthalate 106.3
    ethyl propionate 351.31
    nitromethane 814.49
    1,2-diethoxyethane 470.41
    benzonitrile 347.49
    trioctyl phosphate 68.88
    1-bromopropane 373.44
    gamma-valerolactone 880.92
    n-decanol 57.07
    triethyl phosphate 183.11
    4-methyl-2-pentanol 64.92
    propionitrile 203.12
    vinylene carbonate 453.26
    1,1,2-trichlorotrifluoroethane 626.36
    DMS 276.35
    cumene 120.57
    2-octanol 58.72
    2-hexanone 310.34
    octyl acetate 133.94
    limonene 203.56
    1,2-dimethoxyethane 762.81
    ethyl orthosilicate 181.0
    tributyl phosphate 93.33
    diacetone alcohol 278.57
    N,N-dimethylaniline 271.28
    acrylonitrile 282.64
    aniline 275.57
    1,3-propanediol 101.24
    bromobenzene 522.84
    dibromomethane 900.32
    1,1,2,2-tetrachloroethane 1019.62
    2-methyl-cyclohexyl acetate 249.59
    tetrabutyl urea 129.99
    diisobutyl methanol 93.02
    2-phenylethanol 237.32
    styrene 265.72
    dioctyl adipate 180.64
    dimethyl sulfate 333.28
    ethyl butyrate 380.37
    methyl lactate 123.42
    butyl lactate 122.43
    diethyl carbonate 284.62
    propanediol butyl ether 100.58
    triethyl orthoformate 265.63
    p-tert-butyltoluene 144.22
    methyl 4-tert-butylbenzoate 254.33
    morpholine 762.15
    tert-butylamine 92.1
    n-dodecanol 48.43
    dimethoxymethane 530.29
    ethylene carbonate 371.67
    cyrene 266.67
    2-ethoxyethyl acetate 384.32
    2-ethylhexyl acetate 289.33
    1,2,4-trichlorobenzene 438.21
    4-methylpyridine 642.29
    dibutyl ether 187.46
    2,6-dimethyl-4-heptanol 93.02
    DEF 484.22
    dimethyl isosorbide 497.44
    tetrachloroethylene 839.44
    eugenol 238.23
    triacetin 297.7
    span 80 151.39
    1,4-butanediol 47.17
    1,1-dichloroethane 662.59
    2-methyl-1-pentanol 110.06
    methyl formate 288.32
    2-methyl-1-butanol 91.28
    n-decane 33.33
    butyronitrile 221.87
    3,7-dimethyl-1-octanol 90.65
    1-chlorooctane 104.35
    1-chlorotetradecane 49.1
    n-nonane 32.8
    undecane 24.99
    tert-butylcyclohexane 50.38
    cyclooctane 70.16
    cyclopentanol 183.59
    tetrahydropyran 689.33
    tert-amyl methyl ether 234.27
    2,5,8-trioxanonane 487.3
    1-hexene 113.51
    2-isopropoxyethanol 197.87
    2,2,2-trifluoroethanol 154.84
    methyl butyrate 408.1

    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