Benzenecarbothioic acid, S-ethyl ester

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  • Identifiers

    CAS number
    1484-17-9

    Molecular formula
    C9H10OS

    SMILES
    CCSC(=O)C1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 83.95%
    Fruity 56.05%
    Meaty 50.89%
    Garlic 48.45%
    Onion 47.22%
    Cheesy 46.21%
    Tropical 45.22%
    Roasted 44.37%
    Coffee 43.85%
    Alliaceous 42.33%

     

    Flavor
    Roasted 36.91%
    Onion 36.27%
    Sulfury 35.65%
    Meaty 34.3%
    Sulfurous 31.7%
    Cooked 31.15%
    Coffee 29.52%
    Nutty 28.76%
    Roast 26.87%
    Burnt 25.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.37 (neutral)

    Molecular weight
    166.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 103.3 ˚C est.

  • Synonyms

    • Benzenecarbothioic acid, S-ethyl ester
    • 1484-17-9
    • S-Ethyl benzenecarbothioate
    • S-Ethyl thiobenzoate
    • Thiobenzoic acid S-ethyl ester
    • MFCD00040060
    • Benzoic acid, thio-, S-ethyl ester
    • S-Ethyl benzenecarbothioate #
    • SCHEMBL1641518
    • SCHEMBL4201588
    • SCHEMBL4201591
    • SCHEMBL8466797
    • DTXSID50333072
    • XZJPOQGUMFRLEW-UHFFFAOYSA-N
    • 1484-17-9

  • Applications

    Ethyl benzenecarbothioate (Benzenecarbothioic acid, S-ethyl ester; CAS 1484-17-9) is primarily used as a thiocarbonyl thioester-type reagent and acylating agent in organic synthesis, enabling introduction of the thiocarbonyl/acyl functionality into target molecules; it serves as an intermediate or starting material for sulfur-containing compounds such as dithiocarbamates, ligands and sulfur-based catalysts; it is also a precursor for materials chemistry, including polymers bearing thioester linkages for specialty materials applications; in pharmaceutical and agrochemical manufacturing, it often acts as an intermediate or building block in synthetic sequences; it may be used as a feedstock for research in organosulfur chemistry and related organic syntheses, with use governed by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1163.61
    methanol 1014.7
    isopropanol 961.62
    water 6.19
    ethyl acetate 1615.1
    n-propanol 1000.29
    acetone 2801.0
    n-butanol 1018.03
    acetonitrile 2378.93
    DMF 5389.42
    toluene 1041.1
    isobutanol 828.82
    1,4-dioxane 2218.69
    methyl acetate 1955.73
    THF 2193.8
    2-butanone 2200.35
    n-pentanol 720.85
    sec-butanol 913.42
    n-hexane 182.74
    ethylene glycol 252.33
    NMP 3538.7
    cyclohexane 395.81
    DMSO 2446.53
    n-butyl acetate 1780.13
    n-octanol 956.34
    chloroform 7167.77
    n-propyl acetate 1439.62
    acetic acid 1647.02
    dichloromethane 6311.78
    cyclohexanone 3906.23
    propylene glycol 288.33
    isopropyl acetate 869.51
    DMAc 2553.94
    2-ethoxyethanol 896.16
    isopentanol 785.33
    n-heptane 171.3
    ethyl formate 1839.29
    1,2-dichloroethane 4090.49
    n-hexanol 859.86
    2-methoxyethanol 1413.66
    isobutyl acetate 725.71
    tetrachloromethane 906.84
    n-pentyl acetate 1277.7
    transcutol 3157.42
    n-heptanol 655.62
    ethylbenzene 710.63
    MIBK 848.16
    2-propoxyethanol 1098.53
    tert-butanol 822.7
    MTBE 802.28
    2-butoxyethanol 931.38
    propionic acid 1413.45
    o-xylene 650.63
    formic acid 421.01
    diethyl ether 1079.18
    m-xylene 679.44
    p-xylene 876.74
    chlorobenzene 2583.91
    dimethyl carbonate 822.71
    n-octane 131.94
    formamide 1136.43
    cyclopentanone 3397.6
    2-pentanone 1667.23
    anisole 1361.78
    cyclopentyl methyl ether 1228.64
    gamma-butyrolactone 3670.53
    1-methoxy-2-propanol 1075.43
    pyridine 3844.71
    3-pentanone 1305.61
    furfural 3653.28
    n-dodecane 110.22
    diethylene glycol 694.43
    diisopropyl ether 340.32
    tert-amyl alcohol 774.43
    acetylacetone 1645.84
    n-hexadecane 129.61
    acetophenone 1438.18
    methyl propionate 1412.9
    isopentyl acetate 1192.06
    trichloroethylene 9384.46
    n-nonanol 713.43
    cyclohexanol 1167.32
    benzyl alcohol 1018.11
    2-ethylhexanol 619.88
    isooctanol 504.56
    dipropyl ether 681.69
    1,2-dichlorobenzene 2231.59
    ethyl lactate 565.94
    propylene carbonate 2406.27
    n-methylformamide 2637.08
    2-pentanol 713.01
    n-pentane 172.05
    1-propoxy-2-propanol 926.58
    1-methoxy-2-propyl acetate 1010.99
    2-(2-methoxypropoxy) propanol 684.95
    mesitylene 462.1
    ε-caprolactone 2777.45
    p-cymene 388.15
    epichlorohydrin 3634.06
    1,1,1-trichloroethane 3223.6
    2-aminoethanol 479.87
    morpholine-4-carbaldehyde 2868.15
    sulfolane 3621.64
    2,2,4-trimethylpentane 86.51
    2-methyltetrahydrofuran 1866.3
    n-hexyl acetate 1709.62
    isooctane 78.43
    2-(2-butoxyethoxy)ethanol 1133.58
    sec-butyl acetate 733.13
    tert-butyl acetate 821.25
    decalin 186.11
    glycerin 403.18
    diglyme 2244.35
    acrylic acid 1450.39
    isopropyl myristate 553.18
    n-butyric acid 1799.28
    acetyl acetate 995.91
    di(2-ethylhexyl) phthalate 381.0
    ethyl propionate 1058.56
    nitromethane 4049.82
    1,2-diethoxyethane 1454.62
    benzonitrile 2262.58
    trioctyl phosphate 346.86
    1-bromopropane 1830.94
    gamma-valerolactone 3743.57
    n-decanol 496.03
    triethyl phosphate 416.18
    4-methyl-2-pentanol 362.15
    propionitrile 1825.97
    vinylene carbonate 2780.68
    1,1,2-trichlorotrifluoroethane 2021.42
    DMS 1115.88
    cumene 435.15
    2-octanol 618.88
    2-hexanone 1347.03
    octyl acetate 732.18
    limonene 562.14
    1,2-dimethoxyethane 1890.19
    ethyl orthosilicate 393.75
    tributyl phosphate 466.2
    diacetone alcohol 875.37
    N,N-dimethylaniline 830.86
    acrylonitrile 2795.28
    aniline 1163.59
    1,3-propanediol 792.66
    bromobenzene 2818.96
    dibromomethane 4113.54
    1,1,2,2-tetrachloroethane 5729.84
    2-methyl-cyclohexyl acetate 684.56
    tetrabutyl urea 679.46
    diisobutyl methanol 353.42
    2-phenylethanol 853.3
    styrene 1093.13
    dioctyl adipate 686.21
    dimethyl sulfate 1172.18
    ethyl butyrate 1108.46
    methyl lactate 641.31
    butyl lactate 851.15
    diethyl carbonate 818.38
    propanediol butyl ether 1030.93
    triethyl orthoformate 664.97
    p-tert-butyltoluene 352.34
    methyl 4-tert-butylbenzoate 923.67
    morpholine 2347.56
    tert-butylamine 561.76
    n-dodecanol 367.37
    dimethoxymethane 1578.66
    ethylene carbonate 2113.97
    cyrene 685.61
    2-ethoxyethyl acetate 1317.1
    2-ethylhexyl acetate 960.73
    1,2,4-trichlorobenzene 2305.71
    4-methylpyridine 3505.5
    dibutyl ether 1039.71
    2,6-dimethyl-4-heptanol 353.42
    DEF 2215.71
    dimethyl isosorbide 1150.43
    tetrachloroethylene 3494.22
    eugenol 940.77
    triacetin 1148.17
    span 80 736.65
    1,4-butanediol 365.21
    1,1-dichloroethane 3743.28
    2-methyl-1-pentanol 607.38
    methyl formate 2030.14
    2-methyl-1-butanol 776.39
    n-decane 189.13
    butyronitrile 2041.95
    3,7-dimethyl-1-octanol 618.02
    1-chlorooctane 819.09
    1-chlorotetradecane 280.13
    n-nonane 203.66
    undecane 140.11
    tert-butylcyclohexane 157.78
    cyclooctane 130.13
    cyclopentanol 1166.81
    tetrahydropyran 2152.66
    tert-amyl methyl ether 631.75
    2,5,8-trioxanonane 1219.48
    1-hexene 640.78
    2-isopropoxyethanol 638.51
    2,2,2-trifluoroethanol 628.39
    methyl butyrate 1705.43

    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