2,4-Dimethylbenzenethiol

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  • Identifiers

    CAS number
    13616-82-5

    Molecular formula
    C8H10S

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 84.49%
    Meaty 83.32%
    Roasted 77.23%
    Smoky 60.62%
    Burnt 58.17%
    Phenolic 54.93%
    Coffee 48.8%
    Savory 44.92%
    Beefy 43.4%
    Onion 42.86%

     

    Flavor
    Phenolic 58.36%
    Meaty 57.08%
    Sulfurous 51.92%
    Medicinal 42.37%
    Roasted 40.87%
    Sulfury 37.66%
    Smoke 36.58%
    Onion 36.44%
    Coffee 33.61%
    Garlic 33.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.72 (weak base)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 80.5 ˚C est.

  • Synonyms

    • 2,4-Dimethylbenzenethiol
    • 2,4-Xylenethiol
    • Benzenethiol, 2,4-dimethyl-
    • WUI5ZA7FV3
    • EINECS 237-100-0
    • UNII-WUI5ZA7FV3
    • NSC 202925
    • NSC-202925
    • DTXSID5065560
    • RefChem:82526
    • 2,4-Xylenethiol (8CI)
    • DTXCID0034358
    • AMNLXDDJGGTIPL-UHFFFAOYSA-N
    • 13616-82-5
    • 2,4-Dimethylthiophenol
    • 2,4-Thioxylenol
    • 2,4-Dimethyl thiophenol
    • 2,4-dimethylbenzene-1-thiol
    • MFCD00010019
    • 4-Mercapto-m-xylene
    • 2,4-Xylenethiol; 2,4-Dimethylbenzenethiol; 2,4-Dimethylthiophenol; NSC 202925
    • 4-methylthiocresol
    • m-Xylene-4-thiol
    • NSC202925
    • Benzenethiol,dimethyl-
    • 2.4-Dimethyl-thiophenol
    • Benzenethiol,4-dimethyl-
    • Vortioxetine Impurity 84
    • 2,4-dimethyl-benzenethiol
    • SCHEMBL234687
    • SCHEMBL1144655
    • SCHEMBL27487843
    • SCHEMBL28243595
    • SCHEMBL29511362
    • 2,4-Dimethylbenzenethiol, 95%
    • AKOS000120705
    • PS-6000
    • AC-29254
    • BP-10122
    • DB-042334
    • CS-0010544
    • D2648
    • NS00024411
    • EN300-20978
    • D81744
    • F001344
    • 2,4-Dimethylbenzenethiol(Discontinued,See C4X-105684)
    • 13616-82-5

  • Applications

    2,4-Dimethylbenzenethiol (CAS 13616-82-5) is primarily used as an odorant/fragrance component and as a building block in specialty organosulfur chemistry; in fragrance and cosmetics, it can contribute sulfurous notes and may function as a fixative in formulations; in industrial manufacturing, it serves as an intermediate for the synthesis of dyes, pigments, and other organosulfur compounds; in coatings and inks, it can act as a reactive additive or surface modifier; in polymers/plastics, it may serve as a crosslinking site or precursor for sulfur-containing polymers; in electronics, it can be used as a surface modifier or as a precursor for self-assembled monolayers on metal surfaces to tailor interfacial properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 415.89
    methanol 382.89
    isopropanol 328.67
    water 1.5
    ethyl acetate 434.89
    n-propanol 373.21
    acetone 621.3
    n-butanol 350.63
    acetonitrile 448.02
    DMF 586.11
    toluene 259.75
    isobutanol 258.7
    1,4-dioxane 1138.34
    methyl acetate 450.5
    THF 1156.5
    2-butanone 522.78
    n-pentanol 291.87
    sec-butanol 316.34
    n-hexane 144.3
    ethylene glycol 80.57
    NMP 466.39
    cyclohexane 96.2
    DMSO 470.85
    n-butyl acetate 375.04
    n-octanol 186.57
    chloroform 731.76
    n-propyl acetate 286.84
    acetic acid 201.0
    dichloromethane 652.67
    cyclohexanone 585.87
    propylene glycol 103.8
    isopropyl acetate 257.06
    DMAc 427.28
    2-ethoxyethanol 411.81
    isopentanol 261.19
    n-heptane 114.38
    ethyl formate 231.38
    1,2-dichloroethane 489.47
    n-hexanol 455.25
    2-methoxyethanol 500.9
    isobutyl acetate 216.75
    tetrachloromethane 227.21
    n-pentyl acetate 233.76
    transcutol 683.15
    n-heptanol 212.3
    ethylbenzene 164.34
    MIBK 283.01
    2-propoxyethanol 634.69
    tert-butanol 379.02
    MTBE 464.54
    2-butoxyethanol 332.42
    propionic acid 210.54
    o-xylene 149.83
    formic acid 63.24
    diethyl ether 655.96
    m-xylene 183.91
    p-xylene 189.5
    chlorobenzene 265.03
    dimethyl carbonate 171.43
    n-octane 52.94
    formamide 122.98
    cyclopentanone 690.92
    2-pentanone 452.13
    anisole 342.87
    cyclopentyl methyl ether 523.6
    gamma-butyrolactone 580.6
    1-methoxy-2-propanol 423.9
    pyridine 473.68
    3-pentanone 354.3
    furfural 417.28
    n-dodecane 34.6
    diethylene glycol 350.12
    diisopropyl ether 202.1
    tert-amyl alcohol 332.39
    acetylacetone 396.25
    n-hexadecane 38.6
    acetophenone 240.12
    methyl propionate 353.49
    isopentyl acetate 295.87
    trichloroethylene 671.24
    n-nonanol 170.78
    cyclohexanol 245.55
    benzyl alcohol 205.58
    2-ethylhexanol 241.55
    isooctanol 164.34
    dipropyl ether 376.43
    1,2-dichlorobenzene 229.67
    ethyl lactate 117.94
    propylene carbonate 279.6
    n-methylformamide 253.59
    2-pentanol 269.4
    n-pentane 103.29
    1-propoxy-2-propanol 389.68
    1-methoxy-2-propyl acetate 308.39
    2-(2-methoxypropoxy) propanol 230.69
    mesitylene 124.61
    ε-caprolactone 427.6
    p-cymene 104.24
    epichlorohydrin 730.34
    1,1,1-trichloroethane 508.59
    2-aminoethanol 159.45
    morpholine-4-carbaldehyde 586.14
    sulfolane 582.16
    2,2,4-trimethylpentane 46.19
    2-methyltetrahydrofuran 746.45
    n-hexyl acetate 305.71
    isooctane 47.07
    2-(2-butoxyethoxy)ethanol 330.5
    sec-butyl acetate 200.99
    tert-butyl acetate 287.12
    decalin 67.26
    glycerin 132.43
    diglyme 589.49
    acrylic acid 155.16
    isopropyl myristate 139.18
    n-butyric acid 280.12
    acetyl acetate 217.05
    di(2-ethylhexyl) phthalate 104.1
    ethyl propionate 245.19
    nitromethane 403.21
    1,2-diethoxyethane 421.82
    benzonitrile 217.73
    trioctyl phosphate 91.35
    1-bromopropane 393.87
    gamma-valerolactone 723.88
    n-decanol 134.85
    triethyl phosphate 117.99
    4-methyl-2-pentanol 161.91
    propionitrile 332.44
    vinylene carbonate 268.88
    1,1,2-trichlorotrifluoroethane 347.36
    DMS 212.75
    cumene 117.8
    2-octanol 146.86
    2-hexanone 361.59
    octyl acetate 172.79
    limonene 159.59
    1,2-dimethoxyethane 693.54
    ethyl orthosilicate 123.18
    tributyl phosphate 102.55
    diacetone alcohol 293.21
    N,N-dimethylaniline 219.13
    acrylonitrile 321.26
    aniline 238.87
    1,3-propanediol 234.21
    bromobenzene 279.08
    dibromomethane 478.16
    1,1,2,2-tetrachloroethane 521.41
    2-methyl-cyclohexyl acetate 192.57
    tetrabutyl urea 125.12
    diisobutyl methanol 137.13
    2-phenylethanol 267.54
    styrene 194.79
    dioctyl adipate 150.14
    dimethyl sulfate 238.8
    ethyl butyrate 235.63
    methyl lactate 142.92
    butyl lactate 141.26
    diethyl carbonate 147.04
    propanediol butyl ether 206.7
    triethyl orthoformate 166.27
    p-tert-butyltoluene 114.71
    methyl 4-tert-butylbenzoate 206.63
    morpholine 941.67
    tert-butylamine 259.66
    n-dodecanol 108.67
    dimethoxymethane 547.06
    ethylene carbonate 240.42
    cyrene 224.02
    2-ethoxyethyl acetate 289.7
    2-ethylhexyl acetate 253.47
    1,2,4-trichlorobenzene 269.15
    4-methylpyridine 447.32
    dibutyl ether 252.33
    2,6-dimethyl-4-heptanol 137.13
    DEF 385.41
    dimethyl isosorbide 369.55
    tetrachloroethylene 373.14
    eugenol 211.52
    triacetin 199.19
    span 80 212.45
    1,4-butanediol 122.08
    1,1-dichloroethane 537.53
    2-methyl-1-pentanol 239.07
    methyl formate 205.28
    2-methyl-1-butanol 257.0
    n-decane 58.14
    butyronitrile 342.44
    3,7-dimethyl-1-octanol 167.82
    1-chlorooctane 162.41
    1-chlorotetradecane 72.1
    n-nonane 62.53
    undecane 42.93
    tert-butylcyclohexane 75.26
    cyclooctane 51.78
    cyclopentanol 290.99
    tetrahydropyran 845.86
    tert-amyl methyl ether 329.24
    2,5,8-trioxanonane 385.92
    1-hexene 324.36
    2-isopropoxyethanol 337.77
    2,2,2-trifluoroethanol 99.22
    methyl butyrate 293.01

    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