Ethyl thiobenzoate

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  • Identifiers

    CAS number
    56817-89-1

    Molecular formula
    C9H10OS

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

  • Odor profile

    Sulfurous 75.72%
    Cheesy 48.84%
    Fruity 46.55%
    Meaty 35.22%
    Coffee 34.95%
    Roasted 34.24%
    Grape 32.23%
    Garlic 31.91%
    Ripe 31.54%
    Fermented 31.3%

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  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    166.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point est.
    79.88 ˚C

  • Synonyms

    • Ethyl thiobenzoate
    • o-Ethyl benzenecarbothioate
    • thiobenzoic acid O-ethyl ester
    • Benzenecarbothioic acid, ethyl ester
    • 56817-89-1
    • O-Ethyl thiobenzoate
    • Benzenecarbothioic acid, O-ethyl ester
    • Ethyl thionbenzoate
    • Benzoic acid, thio-, O-ethyl ester
    • O-ethyl benzothioate
    • o-Ethyl benzenecarbothioate #
    • SCHEMBL1641519
    • DTXSID30342061

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 266.36
    methanol 284.55
    isopropanol 193.55
    water 0.7
    ethyl acetate 580.59
    n-propanol 203.41
    acetone 1226.41
    n-butanol 211.75
    acetonitrile 764.96
    DMF 1574.58
    toluene 354.79
    isobutanol 165.86
    1,4-dioxane 928.06
    methyl acetate 686.14
    THF 950.51
    2-butanone 733.46
    n-pentanol 192.12
    sec-butanol 191.0
    n-hexane 59.56
    ethylene glycol 119.44
    NMP 1190.33
    cyclohexane 148.56
    DMSO 1741.08
    n-butyl acetate 557.0
    n-octanol 204.4
    chloroform 2011.34
    n-propyl acetate 483.07
    acetic acid 548.11
    dichloromethane 2295.8
    cyclohexanone 1095.88
    propylene glycol 100.82
    isopropyl acetate 315.83
    DMAc 1074.32
    2-ethoxyethanol 368.87
    isopentanol 186.92
    n-heptane 82.22
    ethyl formate 487.93
    1,2-dichloroethane 1474.99
    n-hexanol 231.16
    2-methoxyethanol 522.31
    isobutyl acetate 263.91
    tetrachloromethane 312.69
    n-pentyl acetate 323.63
    transcutol 1109.79
    n-heptanol 136.9
    ethylbenzene 237.58
    MIBK 303.79
    2-propoxyethanol 416.27
    tert-butanol 255.67
    MTBE 296.43
    2-butoxyethanol 259.91
    propionic acid 321.24
    o-xylene 248.05
    formic acid 117.43
    diethyl ether 386.9
    m-xylene 243.51
    p-xylene 318.94
    chlorobenzene 713.29
    dimethyl carbonate 343.45
    n-octane 46.4
    formamide 290.72
    cyclopentanone 1243.65
    2-pentanone 561.84
    anisole 497.4
    cyclopentyl methyl ether 427.8
    gamma-butyrolactone 1231.34
    1-methoxy-2-propanol 358.03
    pyridine 987.31
    3-pentanone 518.76
    furfural 1220.51
    n-dodecane 46.5
    diethylene glycol 350.17
    diisopropyl ether 135.47
    tert-amyl alcohol 221.23
    acetylacetone 812.17
    n-hexadecane 52.82
    acetophenone 530.18
    methyl propionate 496.83
    isopentyl acetate 393.71
    trichloroethylene 2569.78
    n-nonanol 177.92
    cyclohexanol 274.26
    benzyl alcohol 332.75
    2-ethylhexanol 192.13
    isooctanol 117.6
    dipropyl ether 326.13
    1,2-dichlorobenzene 653.26
    ethyl lactate 219.12
    propylene carbonate 675.9
    n-methylformamide 589.13
    2-pentanol 150.38
    n-pentane 56.1
    1-propoxy-2-propanol 321.63
    1-methoxy-2-propyl acetate 453.46
    2-(2-methoxypropoxy) propanol 305.53
    mesitylene 183.71
    ε-caprolactone 736.88
    p-cymene 176.6
    epichlorohydrin 1303.75
    1,1,1-trichloroethane 1166.94
    2-aminoethanol 148.18
    morpholine-4-carbaldehyde 1101.73
    sulfolane 1617.97
    2,2,4-trimethylpentane 33.65
    2-methyltetrahydrofuran 615.23
    n-hexyl acetate 469.87
    isooctane 28.88
    2-(2-butoxyethoxy)ethanol 397.91
    sec-butyl acetate 269.34
    tert-butyl acetate 333.68
    decalin 84.51
    glycerin 180.86
    diglyme 916.27
    acrylic acid 364.24
    isopropyl myristate 204.9
    n-butyric acid 402.53
    acetyl acetate 492.32
    di(2-ethylhexyl) phthalate 168.18
    ethyl propionate 396.15
    nitromethane 1375.38
    1,2-diethoxyethane 532.19
    benzonitrile 653.97
    trioctyl phosphate 132.68
    1-bromopropane 605.51
    gamma-valerolactone 1210.55
    n-decanol 143.34
    triethyl phosphate 209.51
    4-methyl-2-pentanol 97.16
    propionitrile 461.99
    vinylene carbonate 752.19
    1,1,2-trichlorotrifluoroethane 752.79
    DMS 452.44
    cumene 161.06
    2-octanol 120.71
    2-hexanone 460.2
    octyl acetate 250.78
    limonene 247.58
    1,2-dimethoxyethane 863.23
    ethyl orthosilicate 195.67
    tributyl phosphate 180.98
    diacetone alcohol 348.96
    N,N-dimethylaniline 327.21
    acrylonitrile 700.15
    aniline 350.24
    1,3-propanediol 219.01
    bromobenzene 830.45
    dibromomethane 1388.26
    1,1,2,2-tetrachloroethane 1696.2
    2-methyl-cyclohexyl acetate 299.31
    tetrabutyl urea 260.95
    diisobutyl methanol 129.29
    2-phenylethanol 304.96
    styrene 359.57
    dioctyl adipate 284.23
    dimethyl sulfate 601.66
    ethyl butyrate 447.28
    methyl lactate 246.93
    butyl lactate 240.24
    diethyl carbonate 348.82
    propanediol butyl ether 255.89
    triethyl orthoformate 276.36
    p-tert-butyltoluene 167.26
    methyl 4-tert-butylbenzoate 335.63
    morpholine 732.97
    tert-butylamine 167.01
    n-dodecanol 121.47
    dimethoxymethane 692.44
    ethylene carbonate 586.36
    cyrene 342.11
    2-ethoxyethyl acetate 414.86
    2-ethylhexyl acetate 336.86
    1,2,4-trichlorobenzene 726.48
    4-methylpyridine 910.35
    dibutyl ether 330.55
    2,6-dimethyl-4-heptanol 129.29
    DEF 673.84
    dimethyl isosorbide 542.28
    tetrachloroethylene 1066.81
    eugenol 343.13
    triacetin 428.64
    span 80 268.03
    1,4-butanediol 133.52
    1,1-dichloroethane 1186.81
    2-methyl-1-pentanol 177.0
    methyl formate 635.95
    2-methyl-1-butanol 174.36
    n-decane 67.32
    butyronitrile 459.26
    3,7-dimethyl-1-octanol 181.23
    1-chlorooctane 230.24
    1-chlorotetradecane 112.34
    n-nonane 67.54
    undecane 54.47
    tert-butylcyclohexane 66.8
    cyclooctane 57.94
    cyclopentanol 300.03
    tetrahydropyran 664.74
    tert-amyl methyl ether 239.42
    2,5,8-trioxanonane 608.44
    1-hexene 181.46
    2-isopropoxyethanol 276.51
    2,2,2-trifluoroethanol 201.38
    methyl butyrate 565.28

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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