2-Thiocresol

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  • Identifiers

    CAS number
    137-06-4

    Molecular formula
    C7H8S

    SMILES
    CC1=CC=CC=C1S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 91.51%
    Meaty 87.75%
    Roasted 78.19%
    Smoky 66.38%
    Burnt 66.03%
    Phenolic 61.29%
    Garlic 55.89%
    Coffee 54.65%
    Onion 53.68%
    Beefy 51.19%

     

    Flavor
    Sulfurous 74.96%
    Meaty 67.87%
    Garlic 67.49%
    Onion 64.02%
    Phenolic 47.42%
    Sulfury 47.04%
    Egg 45.33%
    Roasted 41.02%
    Fishy 35.91%
    Alliaceous 35.87%

     

    Odor impact est.
    High

    Odor threshold

    • Odor Threshold Low: 0.002 [mmHg]. [Merck Index] Odor threshold (100% recognition) from CHEMINFO
    • Odor detection in air= 1.0X10-4 mg/l (gas) chemically pure.

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.78 (neutral)

    Molecular weight
    124.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 15 °C

    Boiling point

    • 195 °C
    • 194.00 to 196.00 °C. @ 760.00 mm Hg

    Flash point

    • 64.32 ˚C est.
    • 64 °C

    Solubility expt.

    • Sol in alcohol, ether; insol in water

  • Synonyms

    • 2-Methylbenzenethiol
    • o-Toluenethiol
    • 137-06-4
    • o-Thiocresol
    • 2-Methylthiophenol
    • 2-THIOCRESOL
    • Benzenethiol, 2-methyl-
    • 2-Toluenethiol
    • o-Tolyl mercaptan
    • o-Mercaptotoluene
    • o-Methylthiophenol
    • o-Methylbenzenethiol
    • Toluene-2-thiol
    • 2-Methylphenylthiol
    • 2-Methylbenzene-1-thiol
    • Tolylthiol, o-
    • Tolylmercaptan, o-
    • Toluene, 2-mercapto-
    • USAF EK-2676
    • FEMA No. 3240
    • NSC 80655
    • Thiocresol
    • HSDB 2022
    • 6FU2EGI4VS
    • EINECS 205-276-8
    • BRN 0774068
    • 2-methyl-benzenethiol
    • DTXSID8047135
    • NSC-80655
    • O-THIOCRESOL [MI]
    • 2-THIOCRESOL [HSDB]
    • DTXCID6027135
    • 2-METHYLTHIOPHENOL [FHFI]
    • Benzenethiol, methyl-
    • Toluenethiol, o-
    • UNII-6FU2EGI4VS
    • MFCD00004838
    • oThiocresol
    • oToluenethiol
    • Toluenethiol
    • o-tolylthiol
    • oMercaptotoluene
    • tolyl thiol
    • 2Toluenethiol
    • oMethylthiophenol
    • oTolyl mercaptan
    • thio-o-cresol
    • 2methylthiophenol
    • O-Tolylmercaptan
    • Tolylthiol, o
    • Methylbenzenethiol
    • 2Methylphenylthiol
    • 2-Mercaptotoluene
    • oMethylbenzenethiol
    • Tolylmercaptan, o
    • 2methylbenzenethiol
    • 2-Methylbenzothiol
    • NSC80655
    • Toluene, 2mercapto
    • 2-Mercapto-Toluene
    • 2-methyl thiophenol
    • 2-methyl benzenethiol
    • Benzenethiol, 2methyl
    • O-Toluenethiol, 8CI
    • WLN: SHR B1
    • 2-Methylbenzenethiol, 95%
    • SCHEMBL162167
    • o-Toluenethiol, >=97%, FG
    • CHEMBL3182595
    • FEMA 3240
    • CHEBI:178255
    • Tox21_302483
    • AKOS005207051
    • AT44941
    • PS-6300
    • NCGC00256758-01
    • CAS-137-06-4
    • DB-003296
    • NS00021630
    • T0288
    • EN300-50139
    • Q27264832

  • Applications

    o-Toluenethiol (CAS 137-06-4) is a sulfur-containing compound with a characteristic odor that is widely used as a nucleophilic and reducing reagent in organic synthesis (C–S bond construction, carbonyl protection, thioether/thiolactone formation), as an intermediate for high-grade flavors and fragrances, a precursor for pesticides, antifungal and antibacterial pharmaceuticals, a polymer-modifying agent that enhances elasticity and weather resistance, a corrosion inhibitor for metals, an additive for lubricants and printing inks, and a chemical probe in metal-ion sensors and advanced electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 173.74
    methanol 196.07
    isopropanol 104.72
    water 1.34
    ethyl acetate 189.52
    n-propanol 151.65
    acetone 135.65
    n-butanol 145.54
    acetonitrile 149.01
    DMF 197.62
    toluene 85.85
    isobutanol 88.06
    1,4-dioxane 488.36
    methyl acetate 185.9
    THF 373.09
    2-butanone 181.02
    n-pentanol 125.43
    sec-butanol 112.28
    n-hexane 30.99
    ethylene glycol 33.43
    NMP 180.1
    cyclohexane 27.82
    DMSO 178.89
    n-butyl acetate 173.19
    n-octanol 54.92
    chloroform 442.73
    n-propyl acetate 129.44
    acetic acid 140.34
    dichloromethane 360.92
    cyclohexanone 203.06
    propylene glycol 34.88
    isopropyl acetate 107.16
    DMAc 198.23
    2-ethoxyethanol 189.53
    isopentanol 104.07
    n-heptane 33.77
    ethyl formate 111.43
    1,2-dichloroethane 225.2
    n-hexanol 150.55
    2-methoxyethanol 233.73
    isobutyl acetate 86.4
    tetrachloromethane 106.67
    n-pentyl acetate 97.16
    transcutol 555.41
    n-heptanol 72.47
    ethylbenzene 49.79
    MIBK 95.3
    2-propoxyethanol 227.91
    tert-butanol 130.68
    MTBE 152.79
    2-butoxyethanol 140.59
    propionic acid 113.51
    o-xylene 55.9
    formic acid 65.52
    diethyl ether 263.61
    m-xylene 56.82
    p-xylene 54.38
    chlorobenzene 122.34
    dimethyl carbonate 68.07
    n-octane 12.65
    formamide 123.06
    cyclopentanone 219.27
    2-pentanone 140.53
    anisole 139.27
    cyclopentyl methyl ether 163.01
    gamma-butyrolactone 224.41
    1-methoxy-2-propanol 164.88
    pyridine 269.19
    3-pentanone 125.7
    furfural 232.19
    n-dodecane 8.64
    diethylene glycol 132.41
    diisopropyl ether 67.85
    tert-amyl alcohol 118.2
    acetylacetone 154.06
    n-hexadecane 9.67
    acetophenone 111.06
    methyl propionate 133.68
    isopentyl acetate 130.63
    trichloroethylene 354.31
    n-nonanol 56.64
    cyclohexanol 87.17
    benzyl alcohol 88.94
    2-ethylhexanol 88.3
    isooctanol 58.27
    dipropyl ether 154.01
    1,2-dichlorobenzene 109.96
    ethyl lactate 49.68
    propylene carbonate 119.15
    n-methylformamide 121.23
    2-pentanol 93.74
    n-pentane 28.4
    1-propoxy-2-propanol 156.32
    1-methoxy-2-propyl acetate 154.85
    2-(2-methoxypropoxy) propanol 133.8
    mesitylene 40.67
    ε-caprolactone 179.07
    p-cymene 41.97
    epichlorohydrin 283.0
    1,1,1-trichloroethane 221.59
    2-aminoethanol 76.04
    morpholine-4-carbaldehyde 285.42
    sulfolane 208.79
    2,2,4-trimethylpentane 14.0
    2-methyltetrahydrofuran 249.32
    n-hexyl acetate 105.1
    isooctane 13.19
    2-(2-butoxyethoxy)ethanol 183.78
    sec-butyl acetate 85.6
    tert-butyl acetate 121.41
    decalin 18.09
    glycerin 57.34
    diglyme 339.17
    acrylic acid 94.2
    isopropyl myristate 55.98
    n-butyric acid 149.86
    acetyl acetate 117.5
    di(2-ethylhexyl) phthalate 47.6
    ethyl propionate 105.66
    nitromethane 229.52
    1,2-diethoxyethane 272.72
    benzonitrile 107.94
    trioctyl phosphate 35.09
    1-bromopropane 165.03
    gamma-valerolactone 301.46
    n-decanol 43.44
    triethyl phosphate 60.8
    4-methyl-2-pentanol 58.94
    propionitrile 142.62
    vinylene carbonate 128.85
    1,1,2-trichlorotrifluoroethane 176.28
    DMS 99.42
    cumene 40.17
    2-octanol 44.62
    2-hexanone 139.13
    octyl acetate 63.53
    limonene 62.34
    1,2-dimethoxyethane 322.91
    ethyl orthosilicate 65.41
    tributyl phosphate 45.37
    diacetone alcohol 121.14
    N,N-dimethylaniline 88.35
    acrylonitrile 144.85
    aniline 108.06
    1,3-propanediol 110.07
    bromobenzene 123.07
    dibromomethane 252.31
    1,1,2,2-tetrachloroethane 255.04
    2-methyl-cyclohexyl acetate 89.01
    tetrabutyl urea 55.73
    diisobutyl methanol 56.54
    2-phenylethanol 105.57
    styrene 65.21
    dioctyl adipate 72.35
    dimethyl sulfate 93.91
    ethyl butyrate 122.2
    methyl lactate 57.66
    butyl lactate 62.93
    diethyl carbonate 80.04
    propanediol butyl ether 75.36
    triethyl orthoformate 93.02
    p-tert-butyltoluene 43.61
    methyl 4-tert-butylbenzoate 94.04
    morpholine 404.95
    tert-butylamine 89.08
    n-dodecanol 35.35
    dimethoxymethane 211.28
    ethylene carbonate 108.02
    cyrene 114.15
    2-ethoxyethyl acetate 155.66
    2-ethylhexyl acetate 113.9
    1,2,4-trichlorobenzene 132.02
    4-methylpyridine 198.58
    dibutyl ether 94.16
    2,6-dimethyl-4-heptanol 56.54
    DEF 157.27
    dimethyl isosorbide 229.02
    tetrachloroethylene 201.09
    eugenol 107.45
    triacetin 101.5
    span 80 102.96
    1,4-butanediol 49.23
    1,1-dichloroethane 214.02
    2-methyl-1-pentanol 105.73
    methyl formate 87.52
    2-methyl-1-butanol 105.3
    n-decane 13.79
    butyronitrile 134.04
    3,7-dimethyl-1-octanol 58.84
    1-chlorooctane 46.37
    1-chlorotetradecane 22.3
    n-nonane 13.07
    undecane 10.45
    tert-butylcyclohexane 20.11
    cyclooctane 13.29
    cyclopentanol 91.5
    tetrahydropyran 295.62
    tert-amyl methyl ether 118.05
    2,5,8-trioxanonane 252.89
    1-hexene 86.28
    2-isopropoxyethanol 140.01
    2,2,2-trifluoroethanol 58.19
    methyl butyrate 127.61

    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