4-Methoxybenzenethiol

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  • Identifiers

    CAS number
    696-63-9

    Molecular formula
    C7H8OS

    SMILES
    COC1=CC=C(C=C1)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 73.91%
    Sulfurous 69.6%
    Phenolic 67.82%
    Sweet 66.71%
    Roasted 64.11%
    Smoky 60.65%
    Burnt 55.15%
    Coffee 45.41%
    Spicy 41.88%
    Vanilla 39.41%

     

    Flavor
    Phenolic 62.45%
    Sweet 54.01%
    Meaty 41.77%
    Spicy 41.35%
    Sulfurous 41.04%
    Medicinal 38.31%
    Smoky 34.38%
    Bitter 32.77%
    Powdery 31.52%
    Phenol 31.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    4.03 (weak acid)

    Molecular weight
    140.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 81.52 ˚C est.

  • Synonyms

    • 4-Methoxybenzenethiol
    • 4-Methoxythiophenol
    • Benzenethiol, 4-methoxy-
    • p-Methoxybenzenethiol
    • 4-methoxybenzene-1-thiol
    • 4-Mercaptoanisole
    • BENZENETHIOL, p-METHOXY-
    • p-methoxythiophenol
    • para-Methoxybenzenethiol
    • NSC 100727
    • EINECS 211-799-2
    • 4-methoxyphenylthiol
    • p-Methoxy thiophenol
    • BRN 1446910
    • 68N68LMU0G
    • P-MERCAPTOANISOLE
    • P-METHOXYPHENYLTHIOL
    • NSC-100727
    • UNII-68N68LMU0G
    • METHOXYBENZENETHIOL, 4-
    • P-METHOXYPHENYL MERCAPTAN
    • 4-METHOXYPHENYL MERCAPTAN
    • NIFAOMSJMGEFTQ-UHFFFAOYSA-
    • DTXSID60219873
    • 4-06-00-05790 (Beilstein Handbook Reference)
    • RefChem:99626
    • Benzenethiol, 4-methoxy-(9CI)
    • DTXCID10142364
    • 211-799-2
    • InChI=1/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
    • NIFAOMSJMGEFTQ-UHFFFAOYSA-N
    • 696-63-9
    • 4-Methoxy thiophenol
    • 4-Methoxy-benzenethiol
    • MFCD00004849
    • 4-mercaptoanisol
    • 4methoxythiophenol
    • 4methoxybenzenethiol
    • 4-methoxybenzenthiol
    • 4-methoxy-thiophenol
    • NSC100727
    • 4-methoxylbenzenethiol
    • 4-methoxy benzenethiol
    • 4-methoxybenzene thiol
    • 4-methoxy-benzene thiol
    • 4-(methyloxy)benzenethiol
    • WLN: SHR DO1
    • 4-Methoxythiophenol, 97%
    • SCHEMBL50513
    • SCHEMBL50514
    • CHEMBL119636
    • SCHEMBL6653005
    • CS-D1129
    • STR00751
    • BBL027485
    • STL374080
    • AKOS005203301
    • AC-7112
    • EBC-613034
    • FM36232
    • DB-055318
    • M1333
    • NS00015223
    • 4-Methoxythiophenol, purum, >=98.0% (GC)
    • EN300-11815
    • D78094
    • F001774
    • F0001-1809
    • QU5
    • 696-63-9

  • Applications

    4-Methoxybenzenethiol (CAS 696-63-9) is primarily used as a fragrance material and odorant in perfumery and cosmetics, contributing sulfur- and anisole-like notes and is commonly evaluated as a fragrance raw material. It also serves as an intermediate in organic synthesis for the preparation of aryl sulfide compounds, as well as dyes and specialty polymers. In coatings and inks, it functions as a dye precursor and building block for sulfur-containing formulations. Additionally, it may be employed as a reagent in fine-chemical syntheses where the 4-methoxyphenylthio group is required, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 629.11
    methanol 674.82
    isopropanol 368.37
    water 10.2
    ethyl acetate 332.65
    n-propanol 416.8
    acetone 204.66
    n-butanol 362.82
    acetonitrile 529.07
    DMF 280.32
    toluene 162.27
    isobutanol 226.95
    1,4-dioxane 1128.21
    methyl acetate 355.2
    THF 497.18
    2-butanone 253.36
    n-pentanol 274.39
    sec-butanol 317.37
    n-hexane 19.4
    ethylene glycol 214.54
    NMP 131.17
    cyclohexane 67.13
    DMSO 427.75
    n-butyl acetate 141.78
    n-octanol 103.16
    chloroform 892.17
    n-propyl acetate 173.74
    acetic acid 518.33
    dichloromethane 838.32
    cyclohexanone 199.92
    propylene glycol 194.52
    isopropyl acetate 120.94
    DMAc 302.5
    2-ethoxyethanol 560.39
    isopentanol 209.7
    n-heptane 40.26
    ethyl formate 259.58
    1,2-dichloroethane 347.01
    n-hexanol 198.91
    2-methoxyethanol 750.21
    isobutyl acetate 83.86
    tetrachloromethane 165.94
    n-pentyl acetate 85.64
    transcutol 888.79
    n-heptanol 99.16
    ethylbenzene 77.5
    MIBK 82.57
    2-propoxyethanol 347.16
    tert-butanol 358.25
    MTBE 221.73
    2-butoxyethanol 202.95
    propionic acid 241.98
    o-xylene 91.04
    formic acid 282.62
    diethyl ether 357.67
    m-xylene 73.89
    p-xylene 94.18
    chlorobenzene 152.53
    dimethyl carbonate 86.68
    n-octane 15.69
    formamide 493.66
    cyclopentanone 158.58
    2-pentanone 159.62
    anisole 234.72
    cyclopentyl methyl ether 163.64
    gamma-butyrolactone 204.8
    1-methoxy-2-propanol 394.99
    pyridine 541.54
    3-pentanone 131.36
    furfural 326.61
    n-dodecane 13.58
    diethylene glycol 342.73
    diisopropyl ether 62.52
    tert-amyl alcohol 268.11
    acetylacetone 163.54
    n-hexadecane 14.96
    acetophenone 159.82
    methyl propionate 185.77
    isopentyl acetate 102.78
    trichloroethylene 566.06
    n-nonanol 96.11
    cyclohexanol 213.88
    benzyl alcohol 217.53
    2-ethylhexanol 106.66
    isooctanol 71.15
    dipropyl ether 168.86
    1,2-dichlorobenzene 122.46
    ethyl lactate 84.13
    propylene carbonate 134.26
    n-methylformamide 302.39
    2-pentanol 195.86
    n-pentane 31.66
    1-propoxy-2-propanol 207.86
    1-methoxy-2-propyl acetate 142.86
    2-(2-methoxypropoxy) propanol 182.79
    mesitylene 42.02
    ε-caprolactone 201.55
    p-cymene 49.2
    epichlorohydrin 444.37
    1,1,1-trichloroethane 326.48
    2-aminoethanol 365.79
    morpholine-4-carbaldehyde 422.56
    sulfolane 169.83
    2,2,4-trimethylpentane 14.27
    2-methyltetrahydrofuran 368.66
    n-hexyl acetate 108.01
    isooctane 9.67
    2-(2-butoxyethoxy)ethanol 269.9
    sec-butyl acetate 99.27
    tert-butyl acetate 112.37
    decalin 22.36
    glycerin 259.24
    diglyme 578.3
    acrylic acid 214.96
    isopropyl myristate 56.4
    n-butyric acid 288.08
    acetyl acetate 188.04
    di(2-ethylhexyl) phthalate 54.03
    ethyl propionate 135.63
    nitromethane 555.04
    1,2-diethoxyethane 319.64
    benzonitrile 198.36
    trioctyl phosphate 38.08
    1-bromopropane 242.58
    gamma-valerolactone 311.54
    n-decanol 72.55
    triethyl phosphate 68.42
    4-methyl-2-pentanol 80.08
    propionitrile 315.9
    vinylene carbonate 170.61
    1,1,2-trichlorotrifluoroethane 325.04
    DMS 95.34
    cumene 46.32
    2-octanol 61.95
    2-hexanone 149.58
    octyl acetate 69.4
    limonene 70.82
    1,2-dimethoxyethane 723.78
    ethyl orthosilicate 75.59
    tributyl phosphate 47.11
    diacetone alcohol 144.7
    N,N-dimethylaniline 134.28
    acrylonitrile 329.54
    aniline 241.84
    1,3-propanediol 461.13
    bromobenzene 148.84
    dibromomethane 506.01
    1,1,2,2-tetrachloroethane 397.26
    2-methyl-cyclohexyl acetate 96.06
    tetrabutyl urea 65.27
    diisobutyl methanol 59.49
    2-phenylethanol 159.14
    styrene 112.3
    dioctyl adipate 87.04
    dimethyl sulfate 96.24
    ethyl butyrate 142.53
    methyl lactate 104.49
    butyl lactate 67.56
    diethyl carbonate 111.99
    propanediol butyl ether 146.38
    triethyl orthoformate 109.87
    p-tert-butyltoluene 46.77
    methyl 4-tert-butylbenzoate 103.05
    morpholine 958.49
    tert-butylamine 209.05
    n-dodecanol 57.61
    dimethoxymethane 333.54
    ethylene carbonate 138.52
    cyrene 143.93
    2-ethoxyethyl acetate 155.03
    2-ethylhexyl acetate 84.74
    1,2,4-trichlorobenzene 159.16
    4-methylpyridine 345.23
    dibutyl ether 120.55
    2,6-dimethyl-4-heptanol 59.49
    DEF 216.57
    dimethyl isosorbide 240.69
    tetrachloroethylene 289.23
    eugenol 138.1
    triacetin 130.72
    span 80 135.59
    1,4-butanediol 199.59
    1,1-dichloroethane 358.24
    2-methyl-1-pentanol 182.1
    methyl formate 194.41
    2-methyl-1-butanol 211.4
    n-decane 22.01
    butyronitrile 290.43
    3,7-dimethyl-1-octanol 87.59
    1-chlorooctane 60.94
    1-chlorotetradecane 28.06
    n-nonane 20.78
    undecane 16.45
    tert-butylcyclohexane 18.51
    cyclooctane 20.28
    cyclopentanol 183.61
    tetrahydropyran 564.1
    tert-amyl methyl ether 150.18
    2,5,8-trioxanonane 406.34
    1-hexene 78.59
    2-isopropoxyethanol 291.1
    2,2,2-trifluoroethanol 160.2
    methyl butyrate 172.19

    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