S-Allylthiobenzene

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  • Identifiers

    CAS number
    5296-64-0

    Molecular formula
    C9H10S

    SMILES
    C=CCSC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 77.61%
    Garlic 62.01%
    Onion 58.03%
    Meaty 54.1%
    Roasted 53.58%
    Alliaceous 51.6%
    Burnt 46.87%
    Coffee 45.23%
    Pungent 44.32%
    Savory 41.75%

     

    Flavor
    Garlic 54.3%
    Onion 53.82%
    Sulfurous 51.72%
    Horseradish 44.01%
    Alliaceous 43.72%
    Metallic 38.26%
    Green 37.46%
    Meaty 30.59%
    Roasted 28.12%
    Radish 27.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    5.32 (weak acid)

    Molecular weight
    150.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    230°C

    Flash point

    • 89.6 ˚C est.

  • Synonyms

    • 5296-64-0
    • (Allylthio)benzene
    • (prop-2-en-1-ylsulfanyl)benzene
    • PZD2SYT8MG
    • (2-PROPENYLTHIO)BENZENE
    • S-ALLYLTHIOBENZENE
    • (2-PROPEN-1-YLTHIO)BENZENE
    • EINECS 226-142-5
    • DTXSID70201002
    • 3-(PHENYLTHIO)-1-PROPENE
    • BENZENE, (2-PROPEN-1-YLTHIO)-
    • RefChem:884200
    • DTXCID30123493
    • Allyl phenyl sulfide
    • Allylsulfanylbenzene
    • prop-2-enylsulfanylbenzene
    • Phenyl allyl sulfide
    • Benzene, (2-propenylthio)-
    • Allylphenyl sulfide
    • MFCD00014957
    • Phenyl allyl thioether
    • Allyl(phenyl)sulfane
    • Allylphenylthioether
    • Allyl phenyl sulphide
    • Allyl(phenyl);sulfane
    • Sulfide, allyl phenyl
    • (Allylsulfanyl)benzene
    • Allyl phenyl thioether
    • prop-2-enylthiobenzene
    • 3-(Phenylthio)propene
    • UNII-PZD2SYT8MG
    • (Allylsulfanyl)benzene #
    • 3-(Phenylthio)prop-1-ene
    • SCHEMBL170050
    • SCHEMBL299231
    • SCHEMBL1493261
    • SCHEMBL1493262
    • SCHEMBL10858529
    • SCHEMBL11466226
    • SCHEMBL11568567
    • [(Prop-2-en-1-yl)sulfanyl]benzene
    • BBL100142
    • STL511382
    • AKOS005206770
    • CS-W018136
    • s12094
    • Allyl phenyl sulfide, >=96.5% (GC)
    • SY049732
    • DB-243022
    • A1442
    • NS00032628
    • ST50410484
    • F003665
    • 5296-64-0

  • Applications

    S-Allylthiobenzene is commonly encountered as an intermediate or fragrance-related chemical. In perfumery and cosmetics, it may be used as an odorant or fragrance ingredient, contributing sulfur-containing notes. The allyl group also enables it to serve as a reactive intermediate in organic synthesis, facilitating further functionalization to access sulfur-containing intermediates and specialty chemicals. In polymer and coatings chemistry, it can act as a monomer or crosslinking component in sulfur-containing systems, or serve as a precursor for sulfur-containing additives. In industrial manufacturing, it is evaluated as a precursor for more complex sulfur-containing compounds and materials, with use limited by formulation controls and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1358.26
    methanol 630.26
    isopropanol 1032.67
    water 0.05
    ethyl acetate 3276.04
    n-propanol 1169.96
    acetone 4444.4
    n-butanol 1086.0
    acetonitrile 2128.5
    DMF 2699.89
    toluene 2168.93
    isobutanol 809.94
    1,4-dioxane 5562.38
    methyl acetate 2735.34
    THF 5730.76
    2-butanone 3399.93
    n-pentanol 691.4
    sec-butanol 1017.72
    n-hexane 460.89
    ethylene glycol 133.63
    NMP 1896.58
    cyclohexane 1273.72
    DMSO 3925.12
    n-butyl acetate 2949.94
    n-octanol 511.78
    chloroform 4732.67
    n-propyl acetate 1573.59
    acetic acid 877.14
    dichloromethane 5208.7
    cyclohexanone 4567.21
    propylene glycol 269.51
    isopropyl acetate 1356.24
    DMAc 1709.5
    2-ethoxyethanol 832.02
    isopentanol 766.87
    n-heptane 709.58
    ethyl formate 1349.0
    1,2-dichloroethane 4084.37
    n-hexanol 1317.76
    2-methoxyethanol 1379.69
    isobutyl acetate 793.83
    tetrachloromethane 793.1
    n-pentyl acetate 931.32
    transcutol 3755.51
    n-heptanol 433.03
    ethylbenzene 679.04
    MIBK 1064.89
    2-propoxyethanol 1498.58
    tert-butanol 1140.44
    MTBE 1636.72
    2-butoxyethanol 615.54
    propionic acid 982.92
    o-xylene 767.55
    formic acid 86.25
    diethyl ether 3473.06
    m-xylene 842.29
    p-xylene 674.92
    chlorobenzene 1952.17
    dimethyl carbonate 712.19
    n-octane 189.54
    formamide 256.9
    cyclopentanone 4378.38
    2-pentanone 2692.43
    anisole 1229.99
    cyclopentyl methyl ether 2630.17
    gamma-butyrolactone 3481.82
    1-methoxy-2-propanol 1076.21
    pyridine 4158.3
    3-pentanone 2188.92
    furfural 2231.16
    n-dodecane 109.85
    diethylene glycol 635.66
    diisopropyl ether 721.02
    tert-amyl alcohol 887.32
    acetylacetone 2228.6
    n-hexadecane 129.72
    acetophenone 892.18
    methyl propionate 2092.11
    isopentyl acetate 1651.92
    trichloroethylene 5627.76
    n-nonanol 435.55
    cyclohexanol 1466.43
    benzyl alcohol 611.13
    2-ethylhexanol 898.97
    isooctanol 350.42
    dipropyl ether 2332.41
    1,2-dichlorobenzene 1259.41
    ethyl lactate 356.31
    propylene carbonate 1703.73
    n-methylformamide 966.47
    2-pentanol 811.14
    n-pentane 416.8
    1-propoxy-2-propanol 1327.75
    1-methoxy-2-propyl acetate 1582.89
    2-(2-methoxypropoxy) propanol 602.83
    mesitylene 497.91
    ε-caprolactone 2875.66
    p-cymene 464.96
    epichlorohydrin 3999.39
    1,1,1-trichloroethane 3315.27
    2-aminoethanol 302.2
    morpholine-4-carbaldehyde 2214.85
    sulfolane 3375.17
    2,2,4-trimethylpentane 128.71
    2-methyltetrahydrofuran 4320.82
    n-hexyl acetate 1207.48
    isooctane 126.64
    2-(2-butoxyethoxy)ethanol 872.68
    sec-butyl acetate 829.25
    tert-butyl acetate 1215.21
    decalin 289.39
    glycerin 284.69
    diglyme 1979.1
    acrylic acid 652.56
    isopropyl myristate 470.08
    n-butyric acid 1553.74
    acetyl acetate 1360.13
    di(2-ethylhexyl) phthalate 295.83
    ethyl propionate 1178.61
    nitromethane 2154.69
    1,2-diethoxyethane 2681.78
    benzonitrile 1179.63
    trioctyl phosphate 248.92
    1-bromopropane 2798.66
    gamma-valerolactone 3667.93
    n-decanol 326.21
    triethyl phosphate 398.17
    4-methyl-2-pentanol 368.24
    propionitrile 1549.45
    vinylene carbonate 1512.16
    1,1,2-trichlorotrifluoroethane 1434.27
    DMS 889.06
    cumene 338.32
    2-octanol 337.75
    2-hexanone 1524.89
    octyl acetate 538.58
    limonene 910.54
    1,2-dimethoxyethane 2163.77
    ethyl orthosilicate 415.92
    tributyl phosphate 339.45
    diacetone alcohol 949.89
    N,N-dimethylaniline 597.11
    acrylonitrile 1568.96
    aniline 1333.56
    1,3-propanediol 535.61
    bromobenzene 2448.14
    dibromomethane 3812.82
    1,1,2,2-tetrachloroethane 3728.62
    2-methyl-cyclohexyl acetate 760.81
    tetrabutyl urea 488.99
    diisobutyl methanol 498.53
    2-phenylethanol 765.01
    styrene 1058.93
    dioctyl adipate 564.16
    dimethyl sulfate 900.65
    ethyl butyrate 1723.93
    methyl lactate 462.99
    butyl lactate 497.0
    diethyl carbonate 857.4
    propanediol butyl ether 537.1
    triethyl orthoformate 875.23
    p-tert-butyltoluene 437.83
    methyl 4-tert-butylbenzoate 565.4
    morpholine 5035.58
    tert-butylamine 772.36
    n-dodecanol 271.87
    dimethoxymethane 2188.02
    ethylene carbonate 1455.85
    cyrene 529.81
    2-ethoxyethyl acetate 1242.88
    2-ethylhexyl acetate 1363.3
    1,2,4-trichlorobenzene 1294.59
    4-methylpyridine 3174.34
    dibutyl ether 1447.56
    2,6-dimethyl-4-heptanol 498.53
    DEF 2344.87
    dimethyl isosorbide 1150.59
    tetrachloroethylene 2306.84
    eugenol 482.17
    triacetin 812.59
    span 80 586.11
    1,4-butanediol 208.23
    1,1-dichloroethane 3669.32
    2-methyl-1-pentanol 531.0
    methyl formate 906.06
    2-methyl-1-butanol 766.62
    n-decane 204.08
    butyronitrile 1792.83
    3,7-dimethyl-1-octanol 510.78
    1-chlorooctane 634.07
    1-chlorotetradecane 242.96
    n-nonane 237.23
    undecane 142.04
    tert-butylcyclohexane 215.11
    cyclooctane 425.65
    cyclopentanol 1337.95
    tetrahydropyran 6448.98
    tert-amyl methyl ether 1094.53
    2,5,8-trioxanonane 1192.49
    1-hexene 1261.45
    2-isopropoxyethanol 635.52
    2,2,2-trifluoroethanol 205.05
    methyl butyrate 1576.22

    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