2-Ethylbenzenethiol

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  • Identifiers

    CAS number
    4500-58-7

    Molecular formula
    C8H10S

    SMILES
    CCC1=CC=CC=C1S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 87.04%
    Meaty 85.01%
    Roasted 77.51%
    Smoky 62.75%
    Burnt 62.21%
    Coffee 54.37%
    Phenolic 54.28%
    Onion 50.4%
    Savory 49.35%
    Garlic 47.37%

     

    Flavor
    Sulfurous 63.3%
    Meaty 62.91%
    Garlic 52.44%
    Onion 49.94%
    Phenolic 49.89%
    Roasted 38.62%
    Medicinal 38.57%
    Sulfury 38.2%
    Egg 34.2%
    Spicy 33.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.11 (weak base)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 203.00 to 205.00 °C. @ 760.00 mm Hg

    Flash point

    • 79.11 ˚C est.

  • Synonyms

    • 2-Ethylbenzenethiol
    • 2-Ethylthiophenol
    • 4500-58-7
    • Benzenethiol, 2-ethyl-
    • o-Ethylbenzenethiol
    • Benzenethiol, O-ethyl-
    • FEMA No. 3345
    • 2-Ethylphenylmercaptan
    • Ethylbenzenethiol, o-
    • 2-ethylbenzene-1-thiol
    • UNII-62GBU45I5P
    • 62GBU45I5P
    • 2-ETHYLBENZOTHIOL
    • EINECS 224-811-6
    • AI3-15524
    • DTXSID2063501
    • 2-ETHYLTHIOPHENOL [FHFI]
    • o-ethylthiophenol
    • 2-ethylthio-phenol
    • MFCD00010022
    • 2-Ethyl-Benzenethiol
    • 2-ethyl mercaptophenol
    • SCHEMBL427621
    • DTXCID6040371
    • FEMA 3345
    • CHEBI:190045
    • 2-Ethylbenzenethiol, >=94%, FG
    • AKOS006222733
    • AS-57160
    • DB-003268
    • CS-0296722
    • E0702
    • NS00022201
    • EN300-221429
    • Q27263484

  • Applications

    2-Ethylbenzenethiol (CAS 4500-58-7) is used as an odorant/fragrance ingredient in perfumery and cosmetics, leveraging its aryl thiol character; it also serves as an intermediate in organic synthesis to access sulfur-containing aryl compounds, including dyes, pigments, and other specialty chemicals; it can act as a building block for aryl sulfide linkages in polymers and coatings; in industrial settings it may be employed as a precursor in the manufacture of sulfur-containing specialty chemicals; and in research and development it is explored for surface functionalization and self-assembled monolayers on metal substrates for electronics and sensing applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 509.95
    methanol 596.16
    isopropanol 328.71
    water 1.11
    ethyl acetate 544.95
    n-propanol 396.15
    acetone 944.12
    n-butanol 361.23
    acetonitrile 740.85
    DMF 920.74
    toluene 339.87
    isobutanol 265.21
    1,4-dioxane 1846.98
    methyl acetate 562.87
    THF 1617.43
    2-butanone 622.46
    n-pentanol 316.01
    sec-butanol 257.2
    n-hexane 142.06
    ethylene glycol 102.17
    NMP 972.68
    cyclohexane 154.8
    DMSO 1183.54
    n-butyl acetate 609.75
    n-octanol 200.19
    chloroform 1151.28
    n-propyl acetate 462.68
    acetic acid 333.0
    dichloromethane 1261.32
    cyclohexanone 1016.57
    propylene glycol 87.88
    isopropyl acetate 326.14
    DMAc 466.19
    2-ethoxyethanol 481.97
    isopentanol 277.86
    n-heptane 113.25
    ethyl formate 357.97
    1,2-dichloroethane 918.64
    n-hexanol 417.71
    2-methoxyethanol 620.52
    isobutyl acetate 315.6
    tetrachloromethane 341.21
    n-pentyl acetate 325.1
    transcutol 1019.91
    n-heptanol 203.32
    ethylbenzene 182.78
    MIBK 366.53
    2-propoxyethanol 672.25
    tert-butanol 391.95
    MTBE 444.84
    2-butoxyethanol 334.06
    propionic acid 279.53
    o-xylene 165.8
    formic acid 102.2
    diethyl ether 782.53
    m-xylene 209.7
    p-xylene 207.28
    chlorobenzene 464.81
    dimethyl carbonate 223.3
    n-octane 53.21
    formamide 195.15
    cyclopentanone 1211.55
    2-pentanone 575.39
    anisole 418.78
    cyclopentyl methyl ether 675.04
    gamma-butyrolactone 1112.63
    1-methoxy-2-propanol 418.72
    pyridine 806.89
    3-pentanone 420.83
    furfural 778.78
    n-dodecane 37.44
    diethylene glycol 428.16
    diisopropyl ether 215.84
    tert-amyl alcohol 276.71
    acetylacetone 573.74
    n-hexadecane 43.27
    acetophenone 309.21
    methyl propionate 403.39
    isopentyl acetate 430.84
    trichloroethylene 1228.05
    n-nonanol 184.28
    cyclohexanol 306.83
    benzyl alcohol 244.95
    2-ethylhexanol 264.26
    isooctanol 172.22
    dipropyl ether 416.92
    1,2-dichlorobenzene 380.09
    ethyl lactate 160.15
    propylene carbonate 476.1
    n-methylformamide 425.38
    2-pentanol 239.51
    n-pentane 106.08
    1-propoxy-2-propanol 403.6
    1-methoxy-2-propyl acetate 415.05
    2-(2-methoxypropoxy) propanol 277.78
    mesitylene 154.17
    ε-caprolactone 707.3
    p-cymene 125.94
    epichlorohydrin 1192.65
    1,1,1-trichloroethane 782.96
    2-aminoethanol 170.44
    morpholine-4-carbaldehyde 1041.28
    sulfolane 1215.48
    2,2,4-trimethylpentane 46.93
    2-methyltetrahydrofuran 1019.68
    n-hexyl acetate 397.64
    isooctane 51.91
    2-(2-butoxyethoxy)ethanol 403.16
    sec-butyl acetate 268.36
    tert-butyl acetate 394.22
    decalin 79.8
    glycerin 145.74
    diglyme 760.2
    acrylic acid 230.3
    isopropyl myristate 185.32
    n-butyric acid 385.57
    acetyl acetate 310.35
    di(2-ethylhexyl) phthalate 141.66
    ethyl propionate 340.5
    nitromethane 781.31
    1,2-diethoxyethane 582.62
    benzonitrile 381.1
    trioctyl phosphate 125.56
    1-bromopropane 587.74
    gamma-valerolactone 1221.48
    n-decanol 147.34
    triethyl phosphate 158.4
    4-methyl-2-pentanol 151.68
    propionitrile 488.67
    vinylene carbonate 452.42
    1,1,2-trichlorotrifluoroethane 497.17
    DMS 316.8
    cumene 129.52
    2-octanol 150.31
    2-hexanone 503.74
    octyl acetate 219.17
    limonene 201.77
    1,2-dimethoxyethane 883.18
    ethyl orthosilicate 155.88
    tributyl phosphate 147.99
    diacetone alcohol 361.65
    N,N-dimethylaniline 231.3
    acrylonitrile 528.64
    aniline 306.71
    1,3-propanediol 269.48
    bromobenzene 511.89
    dibromomethane 925.84
    1,1,2,2-tetrachloroethane 839.1
    2-methyl-cyclohexyl acetate 252.97
    tetrabutyl urea 188.39
    diisobutyl methanol 161.05
    2-phenylethanol 291.74
    styrene 259.05
    dioctyl adipate 206.03
    dimethyl sulfate 348.37
    ethyl butyrate 356.65
    methyl lactate 168.85
    butyl lactate 178.25
    diethyl carbonate 221.56
    propanediol butyl ether 222.75
    triethyl orthoformate 228.6
    p-tert-butyltoluene 130.44
    methyl 4-tert-butylbenzoate 258.92
    morpholine 1373.84
    tert-butylamine 261.1
    n-dodecanol 119.66
    dimethoxymethane 761.62
    ethylene carbonate 414.77
    cyrene 280.67
    2-ethoxyethyl acetate 407.37
    2-ethylhexyl acetate 369.12
    1,2,4-trichlorobenzene 421.03
    4-methylpyridine 693.42
    dibutyl ether 319.68
    2,6-dimethyl-4-heptanol 161.05
    DEF 545.46
    dimethyl isosorbide 494.04
    tetrachloroethylene 627.91
    eugenol 265.19
    triacetin 267.04
    span 80 261.46
    1,4-butanediol 136.7
    1,1-dichloroethane 792.91
    2-methyl-1-pentanol 245.45
    methyl formate 372.28
    2-methyl-1-butanol 249.15
    n-decane 59.64
    butyronitrile 495.94
    3,7-dimethyl-1-octanol 175.74
    1-chlorooctane 191.55
    1-chlorotetradecane 87.57
    n-nonane 63.12
    undecane 45.9
    tert-butylcyclohexane 79.85
    cyclooctane 68.62
    cyclopentanol 361.68
    tetrahydropyran 1225.63
    tert-amyl methyl ether 292.07
    2,5,8-trioxanonane 509.03
    1-hexene 360.3
    2-isopropoxyethanol 349.7
    2,2,2-trifluoroethanol 131.01
    methyl butyrate 436.49

    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