1-Phenylethanethiol

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  • Identifiers

    CAS number
    6263-65-6

    Molecular formula
    C8H10S

    SMILES
    CC(C1=CC=CC=C1)S

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Sulfurous 81.2%
    Floral 66.36%
    Meaty 63.7%
    Tropical 49.21%
    Burnt 47.28%
    Roasted 47.17%
    Onion 45.86%
    Coffee 40.15%
    Garlic 38.57%
    Savory 37.46%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point est.
    73.52 ˚C

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 1-Phenylethanethiol
    • 6263-65-6
    • 1-Phenylethyl mercaptan
    • 1-phenylethane-1-thiol
    • Benzenemethanethiol, .alpha.-methyl-
    • 1-phenyl ethanethiol
    • (+/-)-1-Phenylethylmercaptan
    • 62EE7Q6MB0
    • 1-phenylethylmercaptan
    • Benzenemethanethiol, alpha-methyl-
    • NSC-66561
    • ETHANETHIOL, 1-PHENYL-
    • FEMA NO. 4061
    • DTXSID60863734
    • .ALPHA.-METHYLBENZYL THIOL
    • NSC 66561
    • .ALPHA.-METHYLBENZENEMETHANETHIOL
    • 1-PHENYLETHYLMERCAPTAN, (+/-)-
    • .ALPHA.-METHYL-.ALPHA.-TOLUENETHIOL
    • (+/-)-1-PHENYLETHYLMERCAPTAN [FHFI]
    • .ALPHA.-TOLUENETHIOL, .ALPHA.-METHYL-
    • 1-phenethyl mercaptan
    • alpha-Methylbenzyl mercaptan
    • UNII-62EE7Q6MB0
    • phenylethanethiol
    • 1-phenyl-ethanethiol
    • MFCD00053515
    • 1-Mercapto-1-phenylethane
    • (1S)-1-Phenylethane-1-thiol(1S)-1-Phenylethane-1-thiol
    • SCHEMBL184638
    • ALPHA-METHYLBENZYL THIOL
    • alpha-Methyl-Benzenemethanethiol
    • DTXCID10812313
    • CHEBI:185003
    • NSC66561
    • 1-Phenylethyl mercaptan, AldrichCPR
    • alpha-Methyl-(S)-Benzenemethanethiol
    • ALPHA-METHYLBENZENEMETHANETHIOL
    • AKOS000169306
    • AKOS000283805
    • ALPHA-METHYL-ALPHA-TOLUENETHIOL
    • ALPHA-TOLUENETHIOL, ALPHA-METHYL-
    • Benzenemethanethiol, alpha-methyl-, (S)-
    • Benzenemethanethiol, .alpha.-methyl-, (S)-
    • CS-0275246
    • NS00124886
    • EN300-124119
    • G77686
    • Q27263477

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 395.82
    methanol 300.45
    isopropanol 314.6
    water 0.37
    ethyl acetate 554.07
    n-propanol 339.88
    acetone 897.49
    n-butanol 353.29
    acetonitrile 519.7
    DMF 672.54
    toluene 345.25
    isobutanol 245.48
    1,4-dioxane 1435.19
    methyl acetate 534.09
    THF 1475.51
    2-butanone 681.37
    n-pentanol 281.76
    sec-butanol 287.36
    n-hexane 151.8
    ethylene glycol 60.04
    NMP 651.43
    cyclohexane 144.72
    DMSO 791.49
    n-butyl acetate 592.21
    n-octanol 208.34
    chloroform 1077.65
    n-propyl acetate 418.34
    acetic acid 235.9
    dichloromethane 974.55
    cyclohexanone 907.72
    propylene glycol 85.71
    isopropyl acetate 330.5
    DMAc 440.5
    2-ethoxyethanol 373.19
    isopentanol 282.76
    n-heptane 136.72
    ethyl formate 292.33
    1,2-dichloroethane 711.43
    n-hexanol 461.57
    2-methoxyethanol 470.71
    isobutyl acetate 296.62
    tetrachloromethane 256.18
    n-pentyl acetate 280.79
    transcutol 1058.29
    n-heptanol 206.39
    ethylbenzene 181.88
    MIBK 365.9
    2-propoxyethanol 621.84
    tert-butanol 390.48
    MTBE 477.81
    2-butoxyethanol 314.16
    propionic acid 236.49
    o-xylene 171.82
    formic acid 43.3
    diethyl ether 720.6
    m-xylene 211.6
    p-xylene 204.73
    chlorobenzene 404.46
    dimethyl carbonate 182.09
    n-octane 54.46
    formamide 80.27
    cyclopentanone 992.78
    2-pentanone 580.76
    anisole 387.53
    cyclopentyl methyl ether 613.49
    gamma-butyrolactone 810.74
    1-methoxy-2-propanol 418.78
    pyridine 732.44
    3-pentanone 428.71
    furfural 612.89
    n-dodecane 38.78
    diethylene glycol 334.37
    diisopropyl ether 206.78
    tert-amyl alcohol 289.81
    acetylacetone 551.47
    n-hexadecane 44.25
    acetophenone 301.39
    methyl propionate 386.31
    isopentyl acetate 427.14
    trichloroethylene 1043.56
    n-nonanol 187.11
    cyclohexanol 314.22
    benzyl alcohol 216.9
    2-ethylhexanol 288.13
    isooctanol 175.0
    dipropyl ether 459.59
    1,2-dichlorobenzene 313.49
    ethyl lactate 142.51
    propylene carbonate 443.1
    n-methylformamide 241.64
    2-pentanol 261.67
    n-pentane 108.23
    1-propoxy-2-propanol 421.79
    1-methoxy-2-propyl acetate 379.23
    2-(2-methoxypropoxy) propanol 261.85
    mesitylene 150.87
    ε-caprolactone 634.76
    p-cymene 127.14
    epichlorohydrin 941.79
    1,1,1-trichloroethane 715.22
    2-aminoethanol 121.96
    morpholine-4-carbaldehyde 755.45
    sulfolane 906.81
    2,2,4-trimethylpentane 48.62
    2-methyltetrahydrofuran 957.12
    n-hexyl acetate 380.31
    isooctane 54.25
    2-(2-butoxyethoxy)ethanol 379.22
    sec-butyl acetate 253.89
    tert-butyl acetate 368.96
    decalin 79.17
    glycerin 119.73
    diglyme 719.41
    acrylic acid 177.41
    isopropyl myristate 173.91
    n-butyric acid 374.22
    acetyl acetate 300.77
    di(2-ethylhexyl) phthalate 124.7
    ethyl propionate 303.66
    nitromethane 480.84
    1,2-diethoxyethane 528.3
    benzonitrile 307.92
    trioctyl phosphate 110.81
    1-bromopropane 533.68
    gamma-valerolactone 946.4
    n-decanol 148.79
    triethyl phosphate 139.31
    4-methyl-2-pentanol 163.0
    propionitrile 363.2
    vinylene carbonate 378.15
    1,1,2-trichlorotrifluoroethane 414.57
    DMS 265.57
    cumene 131.45
    2-octanol 152.28
    2-hexanone 496.19
    octyl acetate 202.41
    limonene 202.1
    1,2-dimethoxyethane 748.18
    ethyl orthosilicate 141.94
    tributyl phosphate 126.29
    diacetone alcohol 358.44
    N,N-dimethylaniline 227.14
    acrylonitrile 376.63
    aniline 275.82
    1,3-propanediol 209.75
    bromobenzene 453.29
    dibromomethane 737.47
    1,1,2,2-tetrachloroethane 787.4
    2-methyl-cyclohexyl acetate 246.92
    tetrabutyl urea 165.24
    diisobutyl methanol 162.06
    2-phenylethanol 284.52
    styrene 244.47
    dioctyl adipate 194.34
    dimethyl sulfate 285.92
    ethyl butyrate 338.93
    methyl lactate 154.91
    butyl lactate 174.98
    diethyl carbonate 191.95
    propanediol butyl ether 230.57
    triethyl orthoformate 204.61
    p-tert-butyltoluene 131.94
    methyl 4-tert-butylbenzoate 241.94
    morpholine 1123.11
    tert-butylamine 250.61
    n-dodecanol 121.73
    dimethoxymethane 574.65
    ethylene carbonate 351.57
    cyrene 251.95
    2-ethoxyethyl acetate 341.67
    2-ethylhexyl acetate 355.94
    1,2,4-trichlorobenzene 361.66
    4-methylpyridine 649.15
    dibutyl ether 321.72
    2,6-dimethyl-4-heptanol 162.06
    DEF 475.49
    dimethyl isosorbide 429.22
    tetrachloroethylene 521.65
    eugenol 240.63
    triacetin 270.32
    span 80 246.41
    1,4-butanediol 107.2
    1,1-dichloroethane 737.46
    2-methyl-1-pentanol 235.46
    methyl formate 217.55
    2-methyl-1-butanol 252.98
    n-decane 64.34
    butyronitrile 410.65
    3,7-dimethyl-1-octanol 196.89
    1-chlorooctane 202.88
    1-chlorotetradecane 89.07
    n-nonane 68.8
    undecane 47.88
    tert-butylcyclohexane 83.87
    cyclooctane 67.34
    cyclopentanol 339.52
    tetrahydropyran 1161.25
    tert-amyl methyl ether 306.04
    2,5,8-trioxanonane 452.58
    1-hexene 377.38
    2-isopropoxyethanol 317.24
    2,2,2-trifluoroethanol 88.96
    methyl butyrate 400.53

    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