3-Thiocresol

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  • Identifiers

    CAS number
    108-40-7

    Molecular formula
    C7H8S

    SMILES
    CC1=CC(=CC=C1)S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 86.4%
    Meaty 75.76%
    Roasted 63.37%
    Burnt 60.54%
    Phenolic 52.81%
    Smoky 49.99%
    Woody 46.6%
    Garlic 45.8%
    Coffee 45.7%
    Onion 42.65%

     

    Flavor
    Phenolic 53.48%
    Medicinal 40.64%
    Woody 34.88%
    Meaty 34.75%
    Sulfurous 31.57%
    Plastic 31.17%
    Phenol 29.06%
    Smoke 27.16%
    Garlic 26.35%
    Smoky 24.35%

     

    Odor impact est.
    High

    Odor threshold

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

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.88 (neutral)

    Molecular weight
    124.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • Below -20 °C

    Boiling point

    • 195 °C

    Flash point

    • 64.66 ˚C est.
    • 73 °C

    Solubility expt.

    • Insol in water; sol in alcohol, ether

  • Synonyms

    • 3-Methylbenzenethiol
    • m-Thiocresol
    • 108-40-7
    • 3-Methylthiophenol
    • m-Toluenethiol
    • 3-THIOCRESOL
    • Benzenethiol, 3-methyl-
    • m-Methylbenzenethiol
    • m-Mercaptotoluene
    • m-Methylthiophenol
    • 3-Mercaptotoluene
    • m-Tolylmercaptan
    • Toluene-3-thiol
    • m-Tolyl Mercaptan
    • m-tolylthiol
    • Toluene, 3-mercapto-
    • USAF EK-2680
    • NSC 81219
    • HSDB 2023
    • EINECS 203-578-4
    • BRN 1851959
    • 0TK859NX9S
    • NSC-81219
    • M-THIOCRESOL [MI]
    • 3-THIOCRESOL [HSDB]
    • (3-METHYLPHENYL)THIOL
    • 3-METHYLPHENYL MERCAPTAN
    • DTXSID1059361
    • mThiocresol
    • mToluenethiol
    • mTolylmercaptan
    • mMercaptotoluene
    • Toluene3thiol
    • mMethylthiophenol
    • 3Methylthiophenol
    • mMethylbenzenethiol
    • 3Methylbenzenethiol
    • Toluene, 3mercapto
    • Benzenethiol, 3methyl
    • RefChem:505446
    • DTXCID2033102
    • InChI=1/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H
    • 3-methylbenzene-1-thiol
    • 3-methyl-benzenethiol
    • 3-methyl thiophenol
    • MFCD00004843
    • UNII-0TK859NX9S
    • thio-m-cresol
    • Thio-m-kresol
    • NSC81219
    • 3-methyl-thiophenol
    • 3-Methylbenzenethiol, 95%
    • SCHEMBL186240
    • SCHEMBL782515
    • SCHEMBL972093
    • SCHEMBL6980889
    • SCHEMBL11403679
    • SCHEMBL28803250
    • SCHEMBL29359847
    • m-Thiocresol; 3-methylbenzenethiol
    • CCG-40424
    • AKOS005206748
    • PS-5445
    • NS00023500
    • T0289
    • EN300-53028
    • F005338
    • Q27237236
    • M3T
    • 108-40-7

  • Applications

    3-Thiocresol, CAS 108-40-7, is primarily used as an odorant/fragrance material and as a chemical intermediate. In fragrance and aroma applications, it contributes sulfur-containing aroma notes and serves as a building block for thioether-containing compounds. In cosmetics and personal care products and in household products, it may be formulated as a fragrance ingredient for soaps, shampoos, detergents, and air fresheners, subject to regulatory limits. In industrial manufacturing, it serves as an intermediate for the synthesis of sulfur-containing aroma chemicals and specialty chemicals, and may be used as a reagent or building block in organic synthesis. As with any chemical, use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1115.42
    methanol 1145.0
    isopropanol 625.57
    water 2.85
    ethyl acetate 704.18
    n-propanol 729.98
    acetone 1229.37
    n-butanol 721.21
    acetonitrile 712.51
    DMF 612.96
    toluene 321.38
    isobutanol 468.67
    1,4-dioxane 1478.65
    methyl acetate 643.6
    THF 1961.03
    2-butanone 778.78
    n-pentanol 544.98
    sec-butanol 524.25
    n-hexane 246.34
    ethylene glycol 179.01
    NMP 597.21
    cyclohexane 220.55
    DMSO 699.67
    n-butyl acetate 620.49
    n-octanol 262.86
    chloroform 769.01
    n-propyl acetate 380.62
    acetic acid 598.27
    dichloromethane 737.22
    cyclohexanone 874.88
    propylene glycol 188.34
    isopropyl acetate 352.18
    DMAc 392.1
    2-ethoxyethanol 590.69
    isopentanol 514.72
    n-heptane 218.61
    ethyl formate 377.24
    1,2-dichloroethane 523.98
    n-hexanol 795.75
    2-methoxyethanol 964.64
    isobutyl acetate 260.84
    tetrachloromethane 184.53
    n-pentyl acetate 274.6
    transcutol 1230.27
    n-heptanol 278.56
    ethylbenzene 121.42
    MIBK 388.26
    2-propoxyethanol 961.98
    tert-butanol 639.81
    MTBE 668.68
    2-butoxyethanol 392.76
    propionic acid 388.19
    o-xylene 136.37
    formic acid 208.48
    diethyl ether 1220.24
    m-xylene 192.36
    p-xylene 143.4
    chlorobenzene 287.38
    dimethyl carbonate 195.75
    n-octane 59.92
    formamide 271.39
    cyclopentanone 882.87
    2-pentanone 736.48
    anisole 295.8
    cyclopentyl methyl ether 822.76
    gamma-butyrolactone 760.45
    1-methoxy-2-propanol 614.74
    pyridine 620.04
    3-pentanone 471.78
    furfural 528.28
    n-dodecane 40.78
    diethylene glycol 556.98
    diisopropyl ether 298.19
    tert-amyl alcohol 458.89
    acetylacetone 558.48
    n-hexadecane 45.55
    acetophenone 206.95
    methyl propionate 472.54
    isopentyl acetate 421.77
    trichloroethylene 652.31
    n-nonanol 228.17
    cyclohexanol 502.24
    benzyl alcohol 207.58
    2-ethylhexanol 396.13
    isooctanol 203.19
    dipropyl ether 618.79
    1,2-dichlorobenzene 190.85
    ethyl lactate 133.2
    propylene carbonate 354.29
    n-methylformamide 398.53
    2-pentanol 458.74
    n-pentane 225.59
    1-propoxy-2-propanol 628.65
    1-methoxy-2-propyl acetate 412.86
    2-(2-methoxypropoxy) propanol 308.61
    mesitylene 117.52
    ε-caprolactone 585.89
    p-cymene 110.77
    epichlorohydrin 873.58
    1,1,1-trichloroethane 482.44
    2-aminoethanol 302.53
    morpholine-4-carbaldehyde 735.2
    sulfolane 612.8
    2,2,4-trimethylpentane 65.67
    2-methyltetrahydrofuran 1223.63
    n-hexyl acetate 368.31
    isooctane 68.42
    2-(2-butoxyethoxy)ethanol 444.21
    sec-butyl acetate 226.07
    tert-butyl acetate 376.83
    decalin 75.13
    glycerin 238.32
    diglyme 694.67
    acrylic acid 291.62
    isopropyl myristate 158.95
    n-butyric acid 522.64
    acetyl acetate 340.46
    di(2-ethylhexyl) phthalate 134.09
    ethyl propionate 275.21
    nitromethane 762.03
    1,2-diethoxyethane 655.43
    benzonitrile 264.19
    trioctyl phosphate 111.33
    1-bromopropane 511.46
    gamma-valerolactone 946.28
    n-decanol 173.48
    triethyl phosphate 123.83
    4-methyl-2-pentanol 241.84
    propionitrile 441.14
    vinylene carbonate 292.19
    1,1,2-trichlorotrifluoroethane 387.46
    DMS 231.78
    cumene 91.52
    2-octanol 174.21
    2-hexanone 510.78
    octyl acetate 203.42
    limonene 207.0
    1,2-dimethoxyethane 840.51
    ethyl orthosilicate 131.63
    tributyl phosphate 130.21
    diacetone alcohol 393.49
    N,N-dimethylaniline 168.43
    acrylonitrile 384.88
    aniline 301.42
    1,3-propanediol 453.6
    bromobenzene 262.49
    dibromomethane 570.32
    1,1,2,2-tetrachloroethane 473.51
    2-methyl-cyclohexyl acetate 221.9
    tetrabutyl urea 157.65
    diisobutyl methanol 196.15
    2-phenylethanol 298.68
    styrene 159.86
    dioctyl adipate 185.53
    dimethyl sulfate 209.4
    ethyl butyrate 310.94
    methyl lactate 178.11
    butyl lactate 169.05
    diethyl carbonate 171.89
    propanediol butyl ether 275.33
    triethyl orthoformate 208.39
    p-tert-butyltoluene 114.72
    methyl 4-tert-butylbenzoate 197.43
    morpholine 1346.02
    tert-butylamine 424.4
    n-dodecanol 138.53
    dimethoxymethane 777.5
    ethylene carbonate 297.2
    cyrene 244.49
    2-ethoxyethyl acetate 369.75
    2-ethylhexyl acetate 351.26
    1,2,4-trichlorobenzene 228.36
    4-methylpyridine 562.96
    dibutyl ether 340.86
    2,6-dimethyl-4-heptanol 196.15
    DEF 505.02
    dimethyl isosorbide 455.6
    tetrachloroethylene 327.6
    eugenol 207.71
    triacetin 238.79
    span 80 292.41
    1,4-butanediol 211.48
    1,1-dichloroethane 573.46
    2-methyl-1-pentanol 394.71
    methyl formate 355.3
    2-methyl-1-butanol 471.74
    n-decane 68.14
    butyronitrile 544.34
    3,7-dimethyl-1-octanol 248.33
    1-chlorooctane 184.58
    1-chlorotetradecane 84.96
    n-nonane 73.11
    undecane 50.82
    tert-butylcyclohexane 81.22
    cyclooctane 88.7
    cyclopentanol 500.93
    tetrahydropyran 1346.63
    tert-amyl methyl ether 448.9
    2,5,8-trioxanonane 490.92
    1-hexene 470.17
    2-isopropoxyethanol 418.28
    2,2,2-trifluoroethanol 173.21
    methyl butyrate 334.06

    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