Phenethyl phenyl sulfide

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  • Identifiers

    CAS number
    13865-49-1

    Molecular formula
    C14H14S

    SMILES
    C1=CC=C(C=C1)CCSC2=CC=CC=C2

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 68.51%
    Burnt 53.37%
    Fruity 50.99%
    Earthy 49.21%
    Green 48.32%
    Meaty 45.37%
    Mushroom 42.89%
    Roasted 39.42%
    Floral 37.54%
    Vegetable 37.04%

     

    Flavor
    Green 53.66%
    Sulfurous 31.74%
    Metallic 31.06%
    Floral 27.49%
    Meaty 26.15%
    Rose 25.34%
    Horseradish 25.29%
    Tropical 24.36%
    Vegetable 24.31%
    Pungent 23.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.3 (neutral)

    Molecular weight
    214.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    335°C

    Flash point

    • 161.73 ˚C est.

  • Synonyms

    • PHENETHYL PHENYL SULFIDE
    • RefChem:860585
    • 654-613-9
    • 13865-49-1
    • Sulfide, phenethyl phenyl
    • 2-Phenylethyl phenyl sulfide
    • [2-(phenylsulfanyl)ethyl]benzene
    • 2-phenylethylsulfanylbenzene
    • [(2-phenylethyl)sulfanyl]benzene
    • Sulfide, phenethyl phenyl,
    • Phenethyl(phenyl)sulfane
    • SCHEMBL223718
    • SCHEMBL223719
    • SCHEMBL2199347
    • SCHEMBL3930541
    • SCHEMBL4612754
    • SCHEMBL7272949
    • DTXSID40160738
    • Benzene, [(2-phenylethyl)thio]-
    • NSC163394
    • AKOS024323056
    • NSC 163394
    • NSC-163394
    • 13865-49-1

  • Applications

    Phenethyl phenyl sulfide (CAS 13865-49-1) is a non-polar sulfur-containing thioether encountered in fragrance and specialty chemical applications. It is commonly evaluated as an odorant and fixative in perfumery and cosmetics, contributing to subtle aromatic notes in formulated products. It can serve as an intermediate in organic synthesis, providing a sulfur-containing building block for more complex sulfur-containing compounds. In industry, it may be used as a fragrance component in certain household products and as a processing aid in polymer and plastics formulations, where permitted by regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.19
    methanol 52.26
    isopropanol 34.41
    water 0.01
    ethyl acetate 700.4
    n-propanol 64.42
    acetone 500.85
    n-butanol 62.63
    acetonitrile 197.11
    DMF 313.2
    toluene 487.32
    isobutanol 39.46
    1,4-dioxane 1557.94
    methyl acetate 424.5
    THF 1456.93
    2-butanone 446.92
    n-pentanol 69.41
    sec-butanol 47.62
    n-hexane 39.07
    ethylene glycol 11.77
    NMP 291.66
    cyclohexane 119.94
    DMSO 514.51
    n-butyl acetate 502.74
    n-octanol 40.04
    chloroform 1260.82
    n-propyl acetate 373.81
    acetic acid 126.46
    dichloromethane 1412.25
    cyclohexanone 834.65
    propylene glycol 23.33
    isopropyl acetate 351.08
    DMAc 405.36
    2-ethoxyethanol 188.46
    isopentanol 65.49
    n-heptane 60.76
    ethyl formate 217.27
    1,2-dichloroethane 1246.66
    n-hexanol 91.94
    2-methoxyethanol 215.41
    isobutyl acetate 239.41
    tetrachloromethane 113.03
    n-pentyl acetate 175.93
    transcutol 1549.77
    n-heptanol 39.09
    ethylbenzene 179.74
    MIBK 237.16
    2-propoxyethanol 220.4
    tert-butanol 66.88
    MTBE 222.09
    2-butoxyethanol 101.97
    propionic acid 88.12
    o-xylene 177.52
    formic acid 17.77
    diethyl ether 587.47
    m-xylene 187.36
    p-xylene 164.5
    chlorobenzene 482.12
    dimethyl carbonate 212.21
    n-octane 17.93
    formamide 55.7
    cyclopentanone 846.84
    2-pentanone 396.01
    anisole 444.52
    cyclopentyl methyl ether 493.42
    gamma-butyrolactone 765.66
    1-methoxy-2-propanol 161.16
    pyridine 1038.44
    3-pentanone 407.41
    furfural 644.71
    n-dodecane 11.88
    diethylene glycol 119.09
    diisopropyl ether 138.14
    tert-amyl alcohol 70.13
    acetylacetone 675.43
    n-hexadecane 14.78
    acetophenone 332.63
    methyl propionate 408.54
    isopentyl acetate 381.57
    trichloroethylene 1849.46
    n-nonanol 44.17
    cyclohexanol 109.36
    benzyl alcohol 158.03
    2-ethylhexanol 103.56
    isooctanol 39.93
    dipropyl ether 451.33
    1,2-dichlorobenzene 394.63
    ethyl lactate 91.29
    propylene carbonate 389.86
    n-methylformamide 106.97
    2-pentanol 52.4
    n-pentane 24.15
    1-propoxy-2-propanol 197.61
    1-methoxy-2-propyl acetate 508.62
    2-(2-methoxypropoxy) propanol 214.04
    mesitylene 115.65
    ε-caprolactone 592.1
    p-cymene 100.53
    epichlorohydrin 1264.19
    1,1,1-trichloroethane 703.54
    2-aminoethanol 28.12
    morpholine-4-carbaldehyde 651.8
    sulfolane 691.53
    2,2,4-trimethylpentane 17.15
    2-methyltetrahydrofuran 664.28
    n-hexyl acetate 195.1
    isooctane 14.42
    2-(2-butoxyethoxy)ethanol 290.7
    sec-butyl acetate 269.46
    tert-butyl acetate 375.77
    decalin 54.16
    glycerin 45.48
    diglyme 778.57
    acrylic acid 84.69
    isopropyl myristate 112.38
    n-butyric acid 191.98
    acetyl acetate 439.17
    di(2-ethylhexyl) phthalate 86.87
    ethyl propionate 328.75
    nitromethane 454.59
    1,2-diethoxyethane 853.11
    benzonitrile 246.49
    trioctyl phosphate 51.56
    1-bromopropane 475.95
    gamma-valerolactone 1061.98
    n-decanol 36.14
    triethyl phosphate 162.95
    4-methyl-2-pentanol 43.89
    propionitrile 154.92
    vinylene carbonate 403.81
    1,1,2-trichlorotrifluoroethane 466.27
    DMS 303.15
    cumene 96.3
    2-octanol 27.85
    2-hexanone 302.24
    octyl acetate 114.07
    limonene 169.04
    1,2-dimethoxyethane 677.11
    ethyl orthosilicate 159.98
    tributyl phosphate 87.07
    diacetone alcohol 223.4
    N,N-dimethylaniline 217.97
    acrylonitrile 190.12
    aniline 247.11
    1,3-propanediol 54.61
    bromobenzene 640.03
    dibromomethane 893.19
    1,1,2,2-tetrachloroethane 1289.82
    2-methyl-cyclohexyl acetate 252.44
    tetrabutyl urea 111.85
    diisobutyl methanol 84.54
    2-phenylethanol 156.42
    styrene 279.79
    dioctyl adipate 187.02
    dimethyl sulfate 284.67
    ethyl butyrate 436.92
    methyl lactate 97.89
    butyl lactate 102.23
    diethyl carbonate 268.13
    propanediol butyl ether 80.99
    triethyl orthoformate 299.77
    p-tert-butyltoluene 96.14
    methyl 4-tert-butylbenzoate 200.23
    morpholine 1017.11
    tert-butylamine 47.19
    n-dodecanol 32.25
    dimethoxymethane 534.51
    ethylene carbonate 337.48
    cyrene 192.36
    2-ethoxyethyl acetate 373.38
    2-ethylhexyl acetate 333.3
    1,2,4-trichlorobenzene 485.94
    4-methylpyridine 673.77
    dibutyl ether 254.89
    2,6-dimethyl-4-heptanol 84.54
    DEF 454.97
    dimethyl isosorbide 501.43
    tetrachloroethylene 713.09
    eugenol 177.28
    triacetin 288.04
    span 80 154.75
    1,4-butanediol 23.93
    1,1-dichloroethane 650.0
    2-methyl-1-pentanol 82.39
    methyl formate 129.31
    2-methyl-1-butanol 59.68
    n-decane 21.06
    butyronitrile 164.91
    3,7-dimethyl-1-octanol 71.11
    1-chlorooctane 87.87
    1-chlorotetradecane 37.35
    n-nonane 20.27
    undecane 15.08
    tert-butylcyclohexane 39.63
    cyclooctane 46.12
    cyclopentanol 84.63
    tetrahydropyran 1077.22
    tert-amyl methyl ether 199.22
    2,5,8-trioxanonane 509.11
    1-hexene 134.95
    2-isopropoxyethanol 147.53
    2,2,2-trifluoroethanol 38.87
    methyl butyrate 375.01

    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