4-Thiocresol

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  • Identifiers

    CAS number
    106-45-6

    Molecular formula
    C7H8S

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 90.7%
    Meaty 81.98%
    Roasted 70.72%
    Burnt 63.7%
    Smoky 57.4%
    Phenolic 56.66%
    Garlic 53.53%
    Coffee 49.85%
    Onion 49.29%
    Savory 45.54%

     

    Flavor
    Phenolic 59.15%
    Sulfurous 52.07%
    Meaty 49.78%
    Garlic 49.04%
    Medicinal 44.68%
    Onion 41.04%
    Phenol 36.63%
    Egg 35.52%
    Smoke 33.93%
    Sulfury 31.07%

     

    Odor impact est.
    High

    Odor threshold

    • Odor detection in air= 1.0X10-4 mg/l (gas) chemically pure

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.99 (weak base)

    Molecular weight
    124.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 43-44 °C

    Boiling point

    • 195 °C @ 760 mm Hg

    Flash point

    • 65.97 ˚C est.
    • 68 °C

    Solubility expt.

    • Insol in water; sol in alcohol, ether

  • Synonyms

    • 4-Methylbenzenethiol
    • p-Thiocresol
    • 106-45-6
    • p-Toluenethiol
    • 4-Methylthiophenol
    • 4-THIOCRESOL
    • Benzenethiol, 4-methyl-
    • p-Methylthiophenol
    • p-Tolyl mercaptan
    • p-Tolylthiol
    • 4-Toluenethiol
    • p-Thiolcresol
    • p-Mercaptotoluene
    • p-Methylbenzenethiol
    • p-Tolylthiophenol
    • Toluene-4-thiol
    • p-Methylphenyl mercaptan
    • 4-Methylphenyl mercaptan
    • 4-Mercaptotoluene
    • 1-Mercapto-4-methylbenzene
    • USAF EK-510
    • 4-Methyl-benzenethiol
    • p-Methylphenylmercaptan
    • 4-Methylphenylmercaptan
    • Toluene, 4-mercapto-
    • 4-methylbenzene-1-thiol
    • p-Methylbenzenthiol
    • NSC 2227
    • HSDB 2024
    • Thio-p-cresol
    • 6L2WW9XYZO
    • EINECS 203-399-1
    • 4-methylphenylthiol
    • BRN 0605761
    • DTXSID5048188
    • AI3-09056
    • 4-methyl-1-thiophenol
    • NSC-2227
    • P-METHYLPHENYLTHIOL
    • P-THIOCRESOL [MI]
    • NSC-229565
    • 4-THIOCRESOL [HSDB]
    • DTXCID0028163
    • 4-06-00-02153 (Beilstein Handbook Reference)
    • UNII-6L2WW9XYZO
    • pThiocresol
    • pThiolcresol
    • pToluenethiol
    • pTolylthiol
    • paratoluenethiol
    • pMercaptotoluene
    • pTolylthiophenol
    • 4Toluenethiol
    • rho-Thiocresol
    • pMethylthiophenol
    • pTolyl mercaptan
    • 4methylthiophenol
    • para-toluenethiol
    • pMethylbenzenethiol
    • 4methylbenzenethiol
    • 4-mercapto-toluene
    • Toluene, 4mercapto
    • 4-methyl-thiophenol
    • 4-methylthio-phenol
    • pMethylphenylmercaptan
    • 4Methylphenylmercaptan
    • (4-methyl)thiophenol
    • 4-methyl benzenethiol
    • 4-methylbenzene thiol
    • Benzenethiol, 4methyl
    • pMethylphenyl mercaptan
    • 1Mercapto4methylbenzene
    • 4Methylphenyl mercaptan
    • 4-METHYL THIOPHENOL
    • WLN: SHR D1
    • 4-Methylbenzenethiol, 98%
    • SCHEMBL72612
    • CHEMBL119359
    • NSC2227
    • STR00880
    • Tox21_303614
    • MFCD00004851
    • NSC229565
    • AKOS000120273
    • FM42992
    • FT32348
    • PS-5132
    • NCGC00257443-01
    • BP-12556
    • CAS-106-45-6
    • PD168616
    • NS00023411
    • T0290
    • EN300-18298
    • Q18466653
    • F0001-0122
    • 4-Methyl thiophenol;4-Methylthio phenol;4-methylbenzenethiol

  • Applications

    4-Thiocresol (CAS 106-45-6) is an organosulfur aromatic thiol used primarily as a synthetic building block for sulfur-containing aromatic compounds; in fragrance, it is considered an odorant ingredient or building block for fragrance materials; in chemical synthesis, it serves as an intermediate for the preparation of pharmaceutical and agrochemical compounds as well as certain dyes and pigments; in the coatings, inks, and polymer sectors, it may be used as an intermediate for sulfur-containing dyes/pigments or polymer formulations; its specific applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 194.56
    methanol 121.94
    isopropanol 174.22
    water 0.85
    ethyl acetate 227.96
    n-propanol 204.02
    acetone 372.93
    n-butanol 170.72
    acetonitrile 209.62
    DMF 400.22
    toluene 80.04
    isobutanol 141.33
    1,4-dioxane 393.69
    methyl acetate 326.3
    THF 453.09
    2-butanone 392.71
    n-pentanol 147.13
    sec-butanol 198.8
    n-hexane 29.68
    ethylene glycol 58.28
    NMP 202.02
    cyclohexane 16.69
    DMSO 273.8
    n-butyl acetate 182.8
    n-octanol 119.2
    chloroform 364.25
    n-propyl acetate 171.54
    acetic acid 107.98
    dichloromethane 295.05
    cyclohexanone 220.8
    propylene glycol 109.75
    isopropyl acetate 138.43
    DMAc 380.52
    2-ethoxyethanol 253.67
    isopentanol 142.51
    n-heptane 32.36
    ethyl formate 120.46
    1,2-dichloroethane 204.54
    n-hexanol 212.55
    2-methoxyethanol 297.95
    isobutyl acetate 137.72
    tetrachloromethane 65.48
    n-pentyl acetate 124.39
    transcutol 472.0
    n-heptanol 116.85
    ethylbenzene 83.67
    MIBK 152.08
    2-propoxyethanol 331.38
    tert-butanol 203.36
    MTBE 228.8
    2-butoxyethanol 200.96
    propionic acid 139.75
    o-xylene 62.63
    formic acid 32.24
    diethyl ether 206.31
    m-xylene 67.68
    p-xylene 104.59
    chlorobenzene 108.74
    dimethyl carbonate 111.47
    n-octane 19.58
    formamide 66.01
    cyclopentanone 330.34
    2-pentanone 234.19
    anisole 218.53
    cyclopentyl methyl ether 162.78
    gamma-butyrolactone 270.68
    1-methoxy-2-propanol 279.73
    pyridine 239.2
    3-pentanone 199.05
    furfural 233.55
    n-dodecane 17.6
    diethylene glycol 201.67
    diisopropyl ether 64.98
    tert-amyl alcohol 206.02
    acetylacetone 231.26
    n-hexadecane 18.94
    acetophenone 166.8
    methyl propionate 211.23
    isopentyl acetate 173.69
    trichloroethylene 381.61
    n-nonanol 105.79
    cyclohexanol 96.15
    benzyl alcohol 131.71
    2-ethylhexanol 134.78
    isooctanol 96.17
    dipropyl ether 155.31
    1,2-dichlorobenzene 104.61
    ethyl lactate 96.99
    propylene carbonate 152.51
    n-methylformamide 157.52
    2-pentanol 131.42
    n-pentane 20.8
    1-propoxy-2-propanol 241.37
    1-methoxy-2-propyl acetate 197.54
    2-(2-methoxypropoxy) propanol 188.74
    mesitylene 46.35
    ε-caprolactone 185.12
    p-cymene 59.84
    epichlorohydrin 362.95
    1,1,1-trichloroethane 233.67
    2-aminoethanol 115.72
    morpholine-4-carbaldehyde 305.17
    sulfolane 253.49
    2,2,4-trimethylpentane 17.45
    2-methyltetrahydrofuran 274.65
    n-hexyl acetate 180.4
    isooctane 15.61
    2-(2-butoxyethoxy)ethanol 239.47
    sec-butyl acetate 130.52
    tert-butyl acetate 161.36
    decalin 22.71
    glycerin 115.99
    diglyme 406.03
    acrylic acid 112.38
    isopropyl myristate 87.18
    n-butyric acid 153.45
    acetyl acetate 124.59
    di(2-ethylhexyl) phthalate 72.51
    ethyl propionate 154.82
    nitromethane 268.54
    1,2-diethoxyethane 219.61
    benzonitrile 113.37
    trioctyl phosphate 57.74
    1-bromopropane 145.53
    gamma-valerolactone 345.02
    n-decanol 87.16
    triethyl phosphate 75.4
    4-methyl-2-pentanol 93.46
    propionitrile 185.88
    vinylene carbonate 134.86
    1,1,2-trichlorotrifluoroethane 236.32
    DMS 143.57
    cumene 67.38
    2-octanol 92.19
    2-hexanone 222.55
    octyl acetate 113.08
    limonene 73.43
    1,2-dimethoxyethane 426.43
    ethyl orthosilicate 77.47
    tributyl phosphate 66.55
    diacetone alcohol 208.96
    N,N-dimethylaniline 148.05
    acrylonitrile 210.43
    aniline 107.48
    1,3-propanediol 142.67
    bromobenzene 114.03
    dibromomethane 187.16
    1,1,2,2-tetrachloroethane 292.08
    2-methyl-cyclohexyl acetate 122.13
    tetrabutyl urea 86.64
    diisobutyl methanol 80.67
    2-phenylethanol 163.59
    styrene 99.04
    dioctyl adipate 104.62
    dimethyl sulfate 158.13
    ethyl butyrate 141.48
    methyl lactate 120.87
    butyl lactate 102.21
    diethyl carbonate 93.14
    propanediol butyl ether 162.38
    triethyl orthoformate 100.68
    p-tert-butyltoluene 61.68
    methyl 4-tert-butylbenzoate 150.51
    morpholine 370.07
    tert-butylamine 118.82
    n-dodecanol 71.51
    dimethoxymethane 266.4
    ethylene carbonate 108.49
    cyrene 150.62
    2-ethoxyethyl acetate 177.0
    2-ethylhexyl acetate 142.4
    1,2,4-trichlorobenzene 133.05
    4-methylpyridine 200.13
    dibutyl ether 132.56
    2,6-dimethyl-4-heptanol 80.67
    DEF 199.93
    dimethyl isosorbide 261.9
    tetrachloroethylene 172.47
    eugenol 162.6
    triacetin 157.82
    span 80 152.58
    1,4-butanediol 81.05
    1,1-dichloroethane 239.99
    2-methyl-1-pentanol 135.81
    methyl formate 131.15
    2-methyl-1-butanol 143.11
    n-decane 25.97
    butyronitrile 152.03
    3,7-dimethyl-1-octanol 115.56
    1-chlorooctane 87.05
    1-chlorotetradecane 42.0
    n-nonane 25.83
    undecane 20.65
    tert-butylcyclohexane 29.37
    cyclooctane 9.9
    cyclopentanol 121.24
    tetrahydropyran 260.46
    tert-amyl methyl ether 166.73
    2,5,8-trioxanonane 278.7
    1-hexene 102.92
    2-isopropoxyethanol 213.95
    2,2,2-trifluoroethanol 56.83
    methyl butyrate 190.53

    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