2,6-Dimethylthiophenol

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  • Identifiers

    CAS number
    118-72-9

    Molecular formula
    C8H10S

    SMILES
    CC1=C(C(=CC=C1)C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 83.39%
    Sulfurous 82.46%
    Roasted 76.41%
    Smoky 64.76%
    Phenolic 59.7%
    Burnt 59.43%
    Coffee 49.99%
    Beefy 44.48%
    Savory 44.0%
    Onion 42.85%

     

    Flavor
    Meaty 65.41%
    Sulfurous 63.4%
    Phenolic 55.12%
    Roasted 51.01%
    Sulfury 47.39%
    Onion 47.38%
    Garlic 42.13%
    Coffee 40.62%
    Medicinal 36.56%
    Smoke 35.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.35 (neutral)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 122.00 °C. @ 50.00 mm Hg

    Flash point

    • 79.78 ˚C est.

    Solubility expt.

    • slightly

  • Synonyms

    • 2,6-Dimethylthiophenol
    • 2,6-Dimethylbenzenethiol
    • 118-72-9
    • 2,6-dimethyl thiophenol
    • BENZENETHIOL, 2,6-DIMETHYL-
    • 2,6-Xylenethiol
    • 2,6-Xylyl mercaptan
    • 2,6-Dimethylphenylthiol
    • FEMA No. 3666
    • 2,6-dimethylbenzene-1-thiol
    • 2,6-Dimethyl-benzenethiol
    • EINECS 204-272-3
    • MFCD00010021
    • 3A223G78P4
    • CHEMBL321211
    • DTXSID8059477
    • 2,6-DIMETHYLTHIOPHENOL [FHFI]
    • UNII-3A223G78P4
    • 2,6-Thioxylenol
    • m-Xylene-2-thiol
    • 2-Mercapto-m-xylene
    • 2,6-Xylenethiol, 8CI
    • 2,6-Dimethylbenzenethiol #
    • SCHEMBL191201
    • DTXCID8033437
    • 2,6-Dimethylbenzenethiol, 95%
    • FEMA 3666
    • CHEBI:230256
    • BDBM50409547
    • AKOS006223922
    • FD34355
    • 2,6-Dimethylbenzenethiol, >=95%, FG
    • AS-58173
    • DB-030810
    • CS-0153692
    • NS00021549
    • D83372
    • EN300-673700
    • Q27256943
    • 204-272-3

  • Applications

    2,6-Dimethylthiophenol (CAS 118-72-9) is used primarily as a reactive aryl thiol intermediate in organic synthesis, serving as a building block for sulfur-containing aryl compounds and as an odorant or fragrance ingredient in fragrance chemistry. It also functions as a precursor for dyes and pigments and for specialty polymers and coatings via aryl sulfide linkages. Additionally, it may be employed as a starting point for the synthesis of pharmaceutical and agrochemical intermediates and as a ligand source in catalysis and materials research where aryl thiolate chemistry is relevant.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 202.29
    methanol 249.13
    isopropanol 120.49
    water 1.29
    ethyl acetate 173.34
    n-propanol 174.23
    acetone 176.13
    n-butanol 159.23
    acetonitrile 156.21
    DMF 249.73
    toluene 103.76
    isobutanol 99.77
    1,4-dioxane 607.36
    methyl acetate 172.62
    THF 607.9
    2-butanone 188.58
    n-pentanol 133.34
    sec-butanol 115.0
    n-hexane 55.95
    ethylene glycol 35.48
    NMP 256.31
    cyclohexane 51.84
    DMSO 217.14
    n-butyl acetate 185.55
    n-octanol 61.65
    chloroform 397.55
    n-propyl acetate 130.18
    acetic acid 124.09
    dichloromethane 384.85
    cyclohexanone 272.51
    propylene glycol 30.51
    isopropyl acetate 102.77
    DMAc 186.51
    2-ethoxyethanol 191.82
    isopentanol 114.21
    n-heptane 52.6
    ethyl formate 113.32
    1,2-dichloroethane 277.4
    n-hexanol 185.79
    2-methoxyethanol 261.45
    isobutyl acetate 92.32
    tetrachloromethane 113.21
    n-pentyl acetate 104.47
    transcutol 449.96
    n-heptanol 85.17
    ethylbenzene 65.91
    MIBK 113.61
    2-propoxyethanol 270.59
    tert-butanol 151.8
    MTBE 194.83
    2-butoxyethanol 148.97
    propionic acid 98.37
    o-xylene 66.45
    formic acid 61.73
    diethyl ether 332.85
    m-xylene 69.25
    p-xylene 70.23
    chlorobenzene 142.25
    dimethyl carbonate 71.59
    n-octane 18.79
    formamide 118.78
    cyclopentanone 312.59
    2-pentanone 170.13
    anisole 162.32
    cyclopentyl methyl ether 232.81
    gamma-butyrolactone 310.45
    1-methoxy-2-propanol 166.26
    pyridine 269.53
    3-pentanone 142.74
    furfural 252.04
    n-dodecane 11.89
    diethylene glycol 147.83
    diisopropyl ether 89.87
    tert-amyl alcohol 132.38
    acetylacetone 155.44
    n-hexadecane 13.52
    acetophenone 116.3
    methyl propionate 135.21
    isopentyl acetate 153.55
    trichloroethylene 358.2
    n-nonanol 63.83
    cyclohexanol 113.34
    benzyl alcohol 99.78
    2-ethylhexanol 106.43
    isooctanol 68.26
    dipropyl ether 186.73
    1,2-dichlorobenzene 132.13
    ethyl lactate 50.56
    propylene carbonate 140.16
    n-methylformamide 140.0
    2-pentanol 98.86
    n-pentane 45.66
    1-propoxy-2-propanol 166.97
    1-methoxy-2-propyl acetate 166.39
    2-(2-methoxypropoxy) propanol 131.98
    mesitylene 51.31
    ε-caprolactone 216.39
    p-cymene 55.41
    epichlorohydrin 385.83
    1,1,1-trichloroethane 247.68
    2-aminoethanol 76.17
    morpholine-4-carbaldehyde 337.3
    sulfolane 310.48
    2,2,4-trimethylpentane 19.58
    2-methyltetrahydrofuran 356.99
    n-hexyl acetate 119.59
    isooctane 18.29
    2-(2-butoxyethoxy)ethanol 177.68
    sec-butyl acetate 84.58
    tert-butyl acetate 133.6
    decalin 28.74
    glycerin 51.85
    diglyme 338.6
    acrylic acid 81.14
    isopropyl myristate 66.39
    n-butyric acid 141.33
    acetyl acetate 94.9
    di(2-ethylhexyl) phthalate 55.71
    ethyl propionate 111.34
    nitromethane 217.63
    1,2-diethoxyethane 259.91
    benzonitrile 110.71
    trioctyl phosphate 43.17
    1-bromopropane 199.52
    gamma-valerolactone 370.5
    n-decanol 50.79
    triethyl phosphate 71.94
    4-methyl-2-pentanol 61.68
    propionitrile 150.54
    vinylene carbonate 142.7
    1,1,2-trichlorotrifluoroethane 175.18
    DMS 105.65
    cumene 52.57
    2-octanol 51.68
    2-hexanone 154.8
    octyl acetate 76.11
    limonene 83.82
    1,2-dimethoxyethane 359.43
    ethyl orthosilicate 78.54
    tributyl phosphate 55.07
    diacetone alcohol 127.48
    N,N-dimethylaniline 103.62
    acrylonitrile 147.21
    aniline 117.25
    1,3-propanediol 117.0
    bromobenzene 143.09
    dibromomethane 288.08
    1,1,2,2-tetrachloroethane 272.58
    2-methyl-cyclohexyl acetate 111.75
    tetrabutyl urea 68.83
    diisobutyl methanol 66.83
    2-phenylethanol 128.15
    styrene 83.63
    dioctyl adipate 81.19
    dimethyl sulfate 96.54
    ethyl butyrate 131.56
    methyl lactate 54.83
    butyl lactate 64.95
    diethyl carbonate 90.97
    propanediol butyl ether 74.28
    triethyl orthoformate 105.84
    p-tert-butyltoluene 57.99
    methyl 4-tert-butylbenzoate 110.61
    morpholine 508.11
    tert-butylamine 109.36
    n-dodecanol 41.86
    dimethoxymethane 269.14
    ethylene carbonate 127.49
    cyrene 125.47
    2-ethoxyethyl acetate 153.86
    2-ethylhexyl acetate 135.96
    1,2,4-trichlorobenzene 147.19
    4-methylpyridine 211.49
    dibutyl ether 113.1
    2,6-dimethyl-4-heptanol 66.83
    DEF 167.38
    dimethyl isosorbide 242.23
    tetrachloroethylene 212.08
    eugenol 114.83
    triacetin 97.75
    span 80 106.51
    1,4-butanediol 49.4
    1,1-dichloroethane 228.55
    2-methyl-1-pentanol 113.15
    methyl formate 105.08
    2-methyl-1-butanol 112.41
    n-decane 19.28
    butyronitrile 149.29
    3,7-dimethyl-1-octanol 67.1
    1-chlorooctane 58.21
    1-chlorotetradecane 28.55
    n-nonane 18.68
    undecane 14.51
    tert-butylcyclohexane 30.13
    cyclooctane 24.24
    cyclopentanol 129.83
    tetrahydropyran 423.19
    tert-amyl methyl ether 146.06
    2,5,8-trioxanonane 246.04
    1-hexene 130.72
    2-isopropoxyethanol 142.15
    2,2,2-trifluoroethanol 52.53
    methyl butyrate 135.46

    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