2,5-Xylenethiol

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  • Identifiers

    CAS number
    4001-61-0

    Molecular formula
    C8H10S

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 84.36%
    Meaty 83.25%
    Roasted 75.21%
    Smoky 59.67%
    Burnt 59.55%
    Phenolic 57.79%
    Coffee 48.1%
    Savory 44.6%
    Onion 42.67%
    Beefy 42.0%

     

    Flavor
    Phenolic 57.57%
    Meaty 54.39%
    Sulfurous 48.32%
    Medicinal 42.11%
    Roasted 35.46%
    Smoke 35.21%
    Onion 33.54%
    Sulfury 33.24%
    Garlic 31.49%
    Coffee 30.79%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.3 (weak base)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    219°C

    Flash point

    • 77.8 ˚C est.

  • Synonyms

    • 2,5-Dimethylbenzenethiol
    • 2,5-Dimethylthiophenol
    • Benzenethiol, 2,5-dimethyl-
    • 2,5-Xylenethiol
    • EINECS 223-649-3
    • 2NV04MU9ER
    • UNII-2NV04MU9ER
    • DTXSID3063259
    • RefChem:83028
    • DTXCID2039706
    • NHAUBUMQRJWWAT-UHFFFAOYSA-N
    • 4001-61-0
    • 2,5-Dimethyl thiophenol
    • 2,5-dimethylbenzene-1-thiol
    • MFCD00010020
    • 2,5-dimethyl-benzenethiol
    • p-Xylenethiol
    • 2-Mercapto-p-xylene
    • 2,5dimethylthiophenol
    • 2,5-dimethyl-thiophenol
    • 2,5-Dimethyl-benzolthiol
    • 2,5-Dimethylbenzenethiol #
    • SCHEMBL394229
    • SCHEMBL1201140
    • CHEMBL1433856
    • SCHEMBL27422421
    • SCHEMBL27636802
    • SCHEMBL29438518
    • 2,5-Dimethylbenzenethiol, 97%
    • EAA00161
    • AC9804
    • AKOS000120704
    • PS-5796
    • NCGC00189400-01
    • AC-10704
    • SY049369
    • DB-020134
    • D2393
    • NS00030696
    • EN300-20977
    • 2,5-Dimethylbenzenethiol, 90%, technical grade
    • F001345
    • 4001-61-0

  • Applications

    2,5-Xylenethiol (CAS 4001-61-0) is primarily used as a fragrance-related odorant and fragrance intermediate in perfumery, where its aryl thiol structure can contribute distinctive sulfur notes, and it is occasionally considered for cosmetic and personal care formulations as part of scent profiles. It also serves as a chemical intermediate for synthesizing aryl-thiol derivatives and thiol-functional materials, enabling downstream applications in coatings, inks, and adhesives through thiol-ene chemistry and related crosslinking approaches. In polymer and materials science, it can be used as a precursor to introduce thiol functionality or as a chain-transfer/functionalization agent in specialty polymers. In surface chemistry and electronics contexts, aryl thiols are explored for forming self-assembled monolayers on metal surfaces for sensors or electronics-related coatings. Overall, use is typically limited to research and formulation development and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 388.23
    methanol 324.29
    isopropanol 336.38
    water 1.0
    ethyl acetate 516.64
    n-propanol 368.35
    acetone 794.45
    n-butanol 363.49
    acetonitrile 522.55
    DMF 685.12
    toluene 325.08
    isobutanol 276.71
    1,4-dioxane 1257.13
    methyl acetate 526.52
    THF 1419.51
    2-butanone 649.19
    n-pentanol 307.3
    sec-butanol 337.01
    n-hexane 206.88
    ethylene glycol 77.08
    NMP 539.53
    cyclohexane 146.01
    DMSO 554.5
    n-butyl acetate 462.0
    n-octanol 236.96
    chloroform 849.53
    n-propyl acetate 352.61
    acetic acid 192.16
    dichloromethane 776.94
    cyclohexanone 738.13
    propylene glycol 107.96
    isopropyl acetate 319.43
    DMAc 493.12
    2-ethoxyethanol 413.65
    isopentanol 288.41
    n-heptane 155.38
    ethyl formate 267.19
    1,2-dichloroethane 590.18
    n-hexanol 516.18
    2-methoxyethanol 508.34
    isobutyl acetate 266.89
    tetrachloromethane 256.96
    n-pentyl acetate 284.76
    transcutol 729.67
    n-heptanol 242.57
    ethylbenzene 218.19
    MIBK 357.33
    2-propoxyethanol 685.21
    tert-butanol 438.02
    MTBE 583.72
    2-butoxyethanol 362.1
    propionic acid 218.57
    o-xylene 195.42
    formic acid 48.48
    diethyl ether 762.22
    m-xylene 236.52
    p-xylene 246.96
    chlorobenzene 328.58
    dimethyl carbonate 206.89
    n-octane 74.2
    formamide 97.05
    cyclopentanone 906.33
    2-pentanone 566.62
    anisole 414.6
    cyclopentyl methyl ether 639.79
    gamma-butyrolactone 731.01
    1-methoxy-2-propanol 463.71
    pyridine 508.16
    3-pentanone 445.5
    furfural 477.59
    n-dodecane 48.27
    diethylene glycol 364.61
    diisopropyl ether 258.38
    tert-amyl alcohol 376.32
    acetylacetone 491.37
    n-hexadecane 53.83
    acetophenone 289.9
    methyl propionate 423.06
    isopentyl acetate 364.56
    trichloroethylene 804.62
    n-nonanol 210.72
    cyclohexanol 301.02
    benzyl alcohol 229.27
    2-ethylhexanol 292.98
    isooctanol 192.32
    dipropyl ether 468.19
    1,2-dichlorobenzene 288.63
    ethyl lactate 141.72
    propylene carbonate 356.23
    n-methylformamide 263.75
    2-pentanol 301.13
    n-pentane 139.06
    1-propoxy-2-propanol 449.51
    1-methoxy-2-propyl acetate 368.71
    2-(2-methoxypropoxy) propanol 255.41
    mesitylene 165.94
    ε-caprolactone 521.88
    p-cymene 134.63
    epichlorohydrin 856.34
    1,1,1-trichloroethane 631.19
    2-aminoethanol 151.2
    morpholine-4-carbaldehyde 633.68
    sulfolane 715.5
    2,2,4-trimethylpentane 65.4
    2-methyltetrahydrofuran 895.48
    n-hexyl acetate 384.87
    isooctane 67.58
    2-(2-butoxyethoxy)ethanol 363.22
    sec-butyl acetate 252.71
    tert-butyl acetate 359.35
    decalin 94.34
    glycerin 133.6
    diglyme 647.72
    acrylic acid 160.18
    isopropyl myristate 176.58
    n-butyric acid 307.64
    acetyl acetate 266.2
    di(2-ethylhexyl) phthalate 126.7
    ethyl propionate 304.18
    nitromethane 439.97
    1,2-diethoxyethane 482.45
    benzonitrile 269.38
    trioctyl phosphate 111.78
    1-bromopropane 468.16
    gamma-valerolactone 848.45
    n-decanol 166.81
    triethyl phosphate 141.03
    4-methyl-2-pentanol 192.65
    propionitrile 388.22
    vinylene carbonate 310.08
    1,1,2-trichlorotrifluoroethane 387.89
    DMS 267.37
    cumene 158.66
    2-octanol 180.51
    2-hexanone 450.47
    octyl acetate 215.49
    limonene 206.44
    1,2-dimethoxyethane 752.77
    ethyl orthosilicate 146.59
    tributyl phosphate 125.49
    diacetone alcohol 349.11
    N,N-dimethylaniline 262.83
    acrylonitrile 366.43
    aniline 266.67
    1,3-propanediol 233.82
    bromobenzene 354.97
    dibromomethane 578.8
    1,1,2,2-tetrachloroethane 625.6
    2-methyl-cyclohexyl acetate 235.11
    tetrabutyl urea 154.85
    diisobutyl methanol 175.88
    2-phenylethanol 312.09
    styrene 251.99
    dioctyl adipate 184.63
    dimethyl sulfate 291.97
    ethyl butyrate 288.23
    methyl lactate 170.1
    butyl lactate 167.45
    diethyl carbonate 176.61
    propanediol butyl ether 239.32
    triethyl orthoformate 199.09
    p-tert-butyltoluene 150.04
    methyl 4-tert-butylbenzoate 249.47
    morpholine 1032.73
    tert-butylamine 311.12
    n-dodecanol 136.01
    dimethoxymethane 613.88
    ethylene carbonate 291.59
    cyrene 256.01
    2-ethoxyethyl acetate 330.68
    2-ethylhexyl acetate 317.98
    1,2,4-trichlorobenzene 327.66
    4-methylpyridine 502.23
    dibutyl ether 317.62
    2,6-dimethyl-4-heptanol 175.88
    DEF 452.88
    dimethyl isosorbide 423.41
    tetrachloroethylene 442.09
    eugenol 239.14
    triacetin 241.39
    span 80 244.95
    1,4-butanediol 122.53
    1,1-dichloroethane 641.76
    2-methyl-1-pentanol 264.65
    methyl formate 232.8
    2-methyl-1-butanol 285.67
    n-decane 81.99
    butyronitrile 401.45
    3,7-dimethyl-1-octanol 207.9
    1-chlorooctane 218.9
    1-chlorotetradecane 96.03
    n-nonane 90.44
    undecane 60.16
    tert-butylcyclohexane 106.46
    cyclooctane 79.67
    cyclopentanol 340.07
    tetrahydropyran 992.87
    tert-amyl methyl ether 412.94
    2,5,8-trioxanonane 414.6
    1-hexene 418.59
    2-isopropoxyethanol 358.89
    2,2,2-trifluoroethanol 94.2
    methyl butyrate 356.28

    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