3,4-Xylenethiol

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  • Identifiers

    CAS number
    18800-53-8

    Molecular formula
    C8H10S

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.37%
    Meaty 76.35%
    Roasted 66.75%
    Burnt 55.83%
    Phenolic 53.27%
    Smoky 51.87%
    Coffee 42.44%
    Savory 40.52%
    Garlic 36.62%
    Onion 36.49%

     

    Flavor
    Phenolic 54.57%
    Medicinal 43.16%
    Meaty 38.31%
    Smoke 34.11%
    Phenol 29.23%
    Sulfurous 28.81%
    Plastic 26.85%
    Roasted 26.68%
    Smoky 26.51%
    Naphthyl 25.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.81 (weak base)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 79.85 ˚C est.

  • Synonyms

    • 3,4-Dimethylbenzenethiol
    • 18800-53-8
    • 3,4-Dimethylthiophenol
    • Benzenethiol, 3,4-dimethyl-
    • 3,4-Xylenethiol
    • EINECS 242-587-8
    • L4F41SS351
    • DTXSID4066418
    • RefChem:486441
    • DTXCID7035939
    • 242-587-8
    • 3,4-dimethylbenzene-1-thiol
    • MFCD00010023
    • 3,4-Dimethyl thiophenol
    • o-Xylene-4-thiol
    • 4-Mercapto-o-xylene
    • 3,4-dimethyl-thiophenol
    • 3,4-dimethyl-benzenethiol
    • 3-methyl 4-methylthiophenol
    • 3,4-Dimethylbenzenethiol #
    • SCHEMBL91378
    • UNII-L4F41SS351
    • SCHEMBL1402496
    • 3,4-Dimethylbenzenethiol, 98%
    • HMS1783E03
    • AKOS000120651
    • PS-3445
    • FD167662
    • DB-044665
    • D3344
    • NS00026156
    • EN300-17284
    • D90179
    • F001347
    • doi:10.14272/IDKCKPBAFOIONK-UHFFFAOYSA-N.1
    • 18800-53-8

  • Applications

    3,4-Xylenethiol (CAS 18800-53-8) is a sulfur-containing aryl mercaptan that is primarily used as an odorant in the fragrance and flavor industries, contributing distinctive notes and sometimes serving as a fixing or conditioning component in formulations for perfumes and personal care products. It also functions as a chemical building block or intermediate in organic synthesis, enabling the preparation of aryl thioethers and related derivatives used in industrial manufacturing. In electronics and sensing, thiol-containing aromatics are studied as surface modifiers for self-assembled monolayers on metal substrates (for example, gold), supporting surface engineering for coatings or sensor applications. In coatings and inks, it may be evaluated as an odor-active additive or as a precursor for thioether-containing materials. Actual use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 317.81
    methanol 255.15
    isopropanol 274.9
    water 1.35
    ethyl acetate 413.71
    n-propanol 312.51
    acetone 542.7
    n-butanol 293.41
    acetonitrile 360.85
    DMF 519.71
    toluene 224.96
    isobutanol 223.79
    1,4-dioxane 881.46
    methyl acetate 451.96
    THF 890.23
    2-butanone 502.68
    n-pentanol 239.47
    sec-butanol 292.91
    n-hexane 131.06
    ethylene glycol 68.77
    NMP 358.79
    cyclohexane 82.68
    DMSO 358.33
    n-butyl acetate 320.37
    n-octanol 173.11
    chloroform 702.22
    n-propyl acetate 264.92
    acetic acid 164.98
    dichloromethane 606.84
    cyclohexanone 467.36
    propylene glycol 103.82
    isopropyl acetate 242.09
    DMAc 412.37
    2-ethoxyethanol 355.51
    isopentanol 223.18
    n-heptane 101.35
    ethyl formate 203.01
    1,2-dichloroethane 439.73
    n-hexanol 383.23
    2-methoxyethanol 416.91
    isobutyl acetate 204.58
    tetrachloromethane 201.45
    n-pentyl acetate 209.53
    transcutol 581.18
    n-heptanol 189.69
    ethylbenzene 164.2
    MIBK 247.05
    2-propoxyethanol 526.09
    tert-butanol 321.93
    MTBE 436.39
    2-butoxyethanol 299.1
    propionic acid 188.66
    o-xylene 143.42
    formic acid 49.77
    diethyl ether 537.48
    m-xylene 166.02
    p-xylene 193.78
    chlorobenzene 231.59
    dimethyl carbonate 162.48
    n-octane 51.72
    formamide 105.72
    cyclopentanone 559.73
    2-pentanone 389.61
    anisole 326.31
    cyclopentyl methyl ether 415.72
    gamma-butyrolactone 478.66
    1-methoxy-2-propanol 378.61
    pyridine 410.02
    3-pentanone 324.46
    furfural 360.6
    n-dodecane 34.51
    diethylene glycol 286.24
    diisopropyl ether 172.72
    tert-amyl alcohol 309.44
    acetylacetone 348.51
    n-hexadecane 38.15
    acetophenone 230.36
    methyl propionate 337.51
    isopentyl acetate 262.75
    trichloroethylene 655.54
    n-nonanol 157.23
    cyclohexanol 199.43
    benzyl alcohol 191.38
    2-ethylhexanol 212.73
    isooctanol 151.39
    dipropyl ether 320.41
    1,2-dichlorobenzene 214.46
    ethyl lactate 116.31
    propylene carbonate 248.58
    n-methylformamide 224.79
    2-pentanol 234.52
    n-pentane 89.46
    1-propoxy-2-propanol 343.01
    1-methoxy-2-propyl acetate 279.73
    2-(2-methoxypropoxy) propanol 206.18
    mesitylene 112.43
    ε-caprolactone 363.23
    p-cymene 101.03
    epichlorohydrin 622.83
    1,1,1-trichloroethane 479.13
    2-aminoethanol 142.67
    morpholine-4-carbaldehyde 468.31
    sulfolane 446.72
    2,2,4-trimethylpentane 45.22
    2-methyltetrahydrofuran 607.85
    n-hexyl acetate 279.49
    isooctane 43.79
    2-(2-butoxyethoxy)ethanol 298.15
    sec-butyl acetate 194.75
    tert-butyl acetate 263.28
    decalin 64.37
    glycerin 120.92
    diglyme 527.43
    acrylic acid 142.54
    isopropyl myristate 128.95
    n-butyric acid 242.38
    acetyl acetate 212.04
    di(2-ethylhexyl) phthalate 98.3
    ethyl propionate 233.65
    nitromethane 360.23
    1,2-diethoxyethane 362.26
    benzonitrile 194.59
    trioctyl phosphate 83.56
    1-bromopropane 339.2
    gamma-valerolactone 585.04
    n-decanol 127.13
    triethyl phosphate 110.07
    4-methyl-2-pentanol 147.18
    propionitrile 298.47
    vinylene carbonate 240.97
    1,1,2-trichlorotrifluoroethane 322.57
    DMS 201.58
    cumene 118.7
    2-octanol 137.57
    2-hexanone 324.47
    octyl acetate 158.77
    limonene 143.17
    1,2-dimethoxyethane 596.52
    ethyl orthosilicate 115.83
    tributyl phosphate 94.52
    diacetone alcohol 266.73
    N,N-dimethylaniline 208.88
    acrylonitrile 282.33
    aniline 204.62
    1,3-propanediol 195.2
    bromobenzene 245.51
    dibromomethane 436.05
    1,1,2,2-tetrachloroethane 505.19
    2-methyl-cyclohexyl acetate 179.28
    tetrabutyl urea 114.1
    diisobutyl methanol 124.85
    2-phenylethanol 242.08
    styrene 187.06
    dioctyl adipate 140.29
    dimethyl sulfate 222.93
    ethyl butyrate 223.17
    methyl lactate 142.95
    butyl lactate 134.97
    diethyl carbonate 140.57
    propanediol butyl ether 193.77
    triethyl orthoformate 155.84
    p-tert-butyltoluene 110.98
    methyl 4-tert-butylbenzoate 195.65
    morpholine 746.52
    tert-butylamine 223.54
    n-dodecanol 104.42
    dimethoxymethane 443.55
    ethylene carbonate 212.35
    cyrene 205.63
    2-ethoxyethyl acetate 270.36
    2-ethylhexyl acetate 228.92
    1,2,4-trichlorobenzene 255.7
    4-methylpyridine 374.05
    dibutyl ether 222.73
    2,6-dimethyl-4-heptanol 124.85
    DEF 331.45
    dimethyl isosorbide 333.03
    tetrachloroethylene 354.91
    eugenol 196.35
    triacetin 194.26
    span 80 196.32
    1,4-butanediol 101.87
    1,1-dichloroethane 490.22
    2-methyl-1-pentanol 205.63
    methyl formate 184.26
    2-methyl-1-butanol 227.89
    n-decane 56.55
    butyronitrile 285.99
    3,7-dimethyl-1-octanol 156.0
    1-chlorooctane 153.09
    1-chlorotetradecane 69.03
    n-nonane 61.45
    undecane 42.22
    tert-butylcyclohexane 73.59
    cyclooctane 45.81
    cyclopentanol 239.67
    tetrahydropyran 675.26
    tert-amyl methyl ether 312.24
    2,5,8-trioxanonane 343.09
    1-hexene 289.14
    2-isopropoxyethanol 296.85
    2,2,2-trifluoroethanol 91.62
    methyl butyrate 270.61

    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