2-Phenylethanethiol

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  • Identifiers

    CAS number
    4410-99-5

    Molecular formula
    C8H10S

    SMILES
    C1=CC=C(C=C1)CCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 90.04%
    Meaty 65.57%
    Roasted 58.4%
    Burnt 54.61%
    Garlic 50.66%
    Onion 49.01%
    Savory 46.95%
    Vegetable 45.63%
    Alliaceous 45.4%
    Coffee 44.28%

     

    Flavor
    Sulfurous 58.83%
    Meaty 46.24%
    Garlic 39.93%
    Onion 39.0%
    Floral 34.28%
    Metallic 31.62%
    Fishy 31.19%
    Horseradish 30.85%
    Roasted 29.06%
    Sweet 28.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.8 (neutral)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 217.00 to 218.00 °C. @ 760.00 mm Hg

    Flash point

    • 81.15 ˚C est.

    Solubility expt.

    • insoluble in water, soluble in ethanol, triacetin and heptane

  • Synonyms

    • 2-Phenylethanethiol
    • 4410-99-5
    • Phenethyl mercaptan
    • Benzeneethanethiol
    • 2-Phenylethyl mercaptan
    • Phenylethyl mercaptan
    • 2-phenylethylthiol
    • 2-phenyl-1-ethanethiol
    • 2-phenylethane-1-thiol
    • Phenylethylthiol
    • UNII-I4TH2T2INY
    • I4TH2T2INY
    • 2-phenethylmercaptan
    • 2-phenyl-ethanethiol
    • PHENETHYLTHIOL
    • b-Phenylethylmercaptan
    • Benzeneethanethiol, 9CI
    • NSC-2616
    • beta-Phenylethyl mercaptan
    • EINECS 224-563-9
    • MFCD00004891
    • 1-Mercapto-2-phenylethane
    • .beta.-Phenylethyl mercaptan
    • ETHANETHIOL, 2-PHENYL-
    • FEMA NO. 3894
    • FEMA 3894
    • DTXSID60196039
    • 1-PHENYL-2-MERCAPTOETHANE
    • PHENETHYL MERCAPTAN [FHFI]
    • PHENYLETHYL MERCAPTAN, 2-
    • NSC 2616
    • 2-phenylethylmercaptan
    • phenethylmercaptan
    • Phenylethylmercaptan
    • 2-Phenylethanethiol, 98%
    • SCHEMBL1712
    • DTXCID20118530
    • NSC2616
    • Phenylethyl mercaptan, >=99%, FG
    • AC9387
    • AKOS000169423
    • FP39722
    • AS-57152
    • SY039368
    • 2-Phenylethyl mercaptan;Phenethyl mercaptan
    • NS00047925
    • P1715
    • EN300-221555
    • Q27280442

  • Applications

    2-Phenylethanethiol (CAS 4410-99-5) is used primarily as an odorant in perfumery, providing floral fragrance notes, and may be employed as a flavor/aroma component in specialized formulations; in cosmetics and personal care, it can serve as a fragrance ingredient. It is also used in household products and air fresheners as a scent additive. In industrial manufacturing, it appears as a reactive intermediate for sulfur-containing compounds and as a building block in polymer and coating formulations (notably in thiol-ene chemistries) to introduce thiol functionality. It may also function as a scent additive in coatings, inks, and cleaning products, depending on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 507.5
    methanol 280.12
    isopropanol 337.7
    water 0.2
    ethyl acetate 485.97
    n-propanol 384.32
    acetone 791.56
    n-butanol 366.13
    acetonitrile 481.44
    DMF 665.69
    toluene 382.34
    isobutanol 258.15
    1,4-dioxane 1086.84
    methyl acetate 450.34
    THF 1172.44
    2-butanone 591.53
    n-pentanol 257.71
    sec-butanol 269.44
    n-hexane 158.11
    ethylene glycol 76.67
    NMP 470.29
    cyclohexane 275.01
    DMSO 959.85
    n-butyl acetate 684.24
    n-octanol 203.5
    chloroform 1246.11
    n-propyl acetate 374.87
    acetic acid 319.61
    dichloromethane 1430.2
    cyclohexanone 877.43
    propylene glycol 92.58
    isopropyl acetate 232.29
    DMAc 360.27
    2-ethoxyethanol 277.72
    isopentanol 250.05
    n-heptane 320.14
    ethyl formate 309.82
    1,2-dichloroethane 855.71
    n-hexanol 521.81
    2-methoxyethanol 414.78
    isobutyl acetate 238.75
    tetrachloromethane 279.08
    n-pentyl acetate 246.46
    transcutol 931.3
    n-heptanol 203.08
    ethylbenzene 189.74
    MIBK 251.5
    2-propoxyethanol 480.9
    tert-butanol 322.25
    MTBE 304.43
    2-butoxyethanol 243.24
    propionic acid 273.43
    o-xylene 191.58
    formic acid 44.8
    diethyl ether 608.1
    m-xylene 216.52
    p-xylene 212.53
    chlorobenzene 407.69
    dimethyl carbonate 148.05
    n-octane 84.64
    formamide 91.18
    cyclopentanone 856.44
    2-pentanone 508.97
    anisole 300.39
    cyclopentyl methyl ether 512.79
    gamma-butyrolactone 734.4
    1-methoxy-2-propanol 304.03
    pyridine 809.77
    3-pentanone 381.17
    furfural 527.85
    n-dodecane 56.14
    diethylene glycol 270.86
    diisopropyl ether 156.93
    tert-amyl alcohol 227.13
    acetylacetone 416.73
    n-hexadecane 63.74
    acetophenone 251.09
    methyl propionate 354.26
    isopentyl acetate 404.66
    trichloroethylene 1191.25
    n-nonanol 174.66
    cyclohexanol 361.48
    benzyl alcohol 195.3
    2-ethylhexanol 333.97
    isooctanol 151.17
    dipropyl ether 665.35
    1,2-dichlorobenzene 294.95
    ethyl lactate 123.71
    propylene carbonate 405.11
    n-methylformamide 249.84
    2-pentanol 232.94
    n-pentane 159.86
    1-propoxy-2-propanol 398.98
    1-methoxy-2-propyl acetate 326.19
    2-(2-methoxypropoxy) propanol 226.13
    mesitylene 139.48
    ε-caprolactone 559.22
    p-cymene 163.46
    epichlorohydrin 739.54
    1,1,1-trichloroethane 679.66
    2-aminoethanol 131.84
    morpholine-4-carbaldehyde 562.2
    sulfolane 753.52
    2,2,4-trimethylpentane 43.18
    2-methyltetrahydrofuran 783.47
    n-hexyl acetate 304.12
    isooctane 44.58
    2-(2-butoxyethoxy)ethanol 324.02
    sec-butyl acetate 199.79
    tert-butyl acetate 242.67
    decalin 84.25
    glycerin 116.27
    diglyme 644.32
    acrylic acid 206.21
    isopropyl myristate 155.37
    n-butyric acid 383.25
    acetyl acetate 241.11
    di(2-ethylhexyl) phthalate 114.52
    ethyl propionate 261.81
    nitromethane 467.16
    1,2-diethoxyethane 539.19
    benzonitrile 310.01
    trioctyl phosphate 104.45
    1-bromopropane 674.59
    gamma-valerolactone 738.84
    n-decanol 143.82
    triethyl phosphate 132.28
    4-methyl-2-pentanol 126.89
    propionitrile 372.57
    vinylene carbonate 353.5
    1,1,2-trichlorotrifluoroethane 356.86
    DMS 208.47
    cumene 118.97
    2-octanol 134.29
    2-hexanone 408.06
    octyl acetate 178.77
    limonene 273.76
    1,2-dimethoxyethane 647.82
    ethyl orthosilicate 135.47
    tributyl phosphate 117.12
    diacetone alcohol 233.08
    N,N-dimethylaniline 198.54
    acrylonitrile 379.1
    aniline 268.02
    1,3-propanediol 206.4
    bromobenzene 474.43
    dibromomethane 1106.33
    1,1,2,2-tetrachloroethane 788.02
    2-methyl-cyclohexyl acetate 236.56
    tetrabutyl urea 172.39
    diisobutyl methanol 182.91
    2-phenylethanol 230.86
    styrene 259.3
    dioctyl adipate 182.89
    dimethyl sulfate 205.18
    ethyl butyrate 412.29
    methyl lactate 127.73
    butyl lactate 156.96
    diethyl carbonate 216.77
    propanediol butyl ether 198.44
    triethyl orthoformate 230.11
    p-tert-butyltoluene 147.87
    methyl 4-tert-butylbenzoate 202.37
    morpholine 962.94
    tert-butylamine 238.35
    n-dodecanol 124.21
    dimethoxymethane 487.03
    ethylene carbonate 330.3
    cyrene 197.64
    2-ethoxyethyl acetate 281.58
    2-ethylhexyl acetate 356.64
    1,2,4-trichlorobenzene 315.51
    4-methylpyridine 579.86
    dibutyl ether 384.5
    2,6-dimethyl-4-heptanol 182.91
    DEF 415.07
    dimethyl isosorbide 361.34
    tetrachloroethylene 580.87
    eugenol 202.28
    triacetin 245.25
    span 80 220.46
    1,4-butanediol 100.17
    1,1-dichloroethane 788.92
    2-methyl-1-pentanol 192.52
    methyl formate 218.84
    2-methyl-1-butanol 234.02
    n-decane 90.95
    butyronitrile 449.59
    3,7-dimethyl-1-octanol 184.48
    1-chlorooctane 222.8
    1-chlorotetradecane 99.0
    n-nonane 101.82
    undecane 69.41
    tert-butylcyclohexane 70.1
    cyclooctane 108.27
    cyclopentanol 361.7
    tetrahydropyran 1122.19
    tert-amyl methyl ether 210.82
    2,5,8-trioxanonane 442.49
    1-hexene 376.82
    2-isopropoxyethanol 216.03
    2,2,2-trifluoroethanol 80.75
    methyl butyrate 368.21

    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