N-Acetylthioglycine S-ethyl ester

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  • Identifiers

    CAS number
    4396-62-7

    Molecular formula
    C6H11NO2S

    SMILES
    CCSC(=O)CNC(=O)C

  • Odor profile

    Meaty 73.54%
    Sulfurous 55.04%
    Roasted 51.61%
    Savory 48.24%
    Cooked 37.45%
    Onion 35.37%
    Sweet 27.41%
    Beefy 27.4%
    Burnt 25.21%
    Alliaceous 25.17%

    Scent© AI

  • Properties

    XLogP3-AA
    0.4

    Molecular weight
    161.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Flash point est.
    126.25 ˚C

    Solubility expt.

    • Soluble in diethylether; very slightly soluble in water and hexane
    • Soluble (in ethanol)

  • Synonyms

    • N-Acetylthioglycine S-ethyl ester
    • 4396-62-7
    • FEMA No. 4039
    • S-ethyl 2-acetamidoethanethioate
    • N-Acetylthioglycine, S-ethyl ester
    • UNII-B543EKV89X
    • Ethanethioic acid, (acetylamino)-, S-ethyl ester
    • S-Ethyl 2-acetylamino ethanethioate
    • B543EKV89X
    • N-Acetylglycin-thiolethyl ester
    • Glycine, N-acetylthio-, S-ethyl ester
    • S-Ethyl 2-acetylaminoethanethioate [FIFH]
    • Ethanethioic acid, 2-(acetylamino)-, S-ethyl ester
    • S-ETHYL 2-ACETYLAMINOETHANETHIOATE
    • DTXSID50196003
    • S-ETHYL N-ACETYLTHIOGLYCINATE
    • S-ETHYL 2-ACETYLAMINOETHANETHIOATE [FHFI]
    • S-Ethyl 2-acetylaminoethanethioate (FIFH)
    • ETHYL ACETAMIDOETHANE THIOLATE
    • SCHEMBL2970723
    • DTXCID20118494
    • LLRORYLEZABTBA-UHFFFAOYSA-N
    • S-ethyl 2-acetyl aminoethane thioate
    • AKOS006288252
    • Q27274383

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 260.7
    methanol 563.26
    isopropanol 151.63
    water 45.72
    ethyl acetate 42.48
    n-propanol 158.06
    acetone 143.72
    n-butanol 119.38
    acetonitrile 109.11
    DMF 719.77
    toluene 20.2
    isobutanol 97.54
    1,4-dioxane 176.74
    methyl acetate 88.25
    THF 194.13
    2-butanone 102.34
    n-pentanol 80.02
    sec-butanol 116.21
    n-hexane 1.64
    ethylene glycol 137.46
    NMP 477.33
    cyclohexane 3.3
    DMSO 498.59
    n-butyl acetate 35.78
    n-octanol 26.88
    chloroform 81.22
    n-propyl acetate 31.27
    acetic acid 342.98
    dichloromethane 64.82
    cyclohexanone 158.84
    propylene glycol 130.47
    isopropyl acetate 27.51
    DMAc 565.45
    2-ethoxyethanol 203.51
    isopentanol 84.25
    n-heptane 1.22
    ethyl formate 105.29
    1,2-dichloroethane 47.22
    n-hexanol 48.25
    2-methoxyethanol 401.21
    isobutyl acetate 21.97
    tetrachloromethane 12.48
    n-pentyl acetate 28.83
    transcutol 293.51
    n-heptanol 23.87
    ethylbenzene 14.25
    MIBK 33.11
    2-propoxyethanol 124.26
    tert-butanol 139.4
    MTBE 53.74
    2-butoxyethanol 70.02
    propionic acid 146.15
    o-xylene 22.54
    formic acid 355.02
    diethyl ether 32.96
    m-xylene 16.82
    p-xylene 22.79
    chlorobenzene 42.13
    dimethyl carbonate 26.72
    n-octane 0.85
    formamide 343.5
    cyclopentanone 197.59
    2-pentanone 56.1
    anisole 55.09
    cyclopentyl methyl ether 53.82
    gamma-butyrolactone 221.82
    1-methoxy-2-propanol 190.2
    pyridine 138.01
    3-pentanone 37.15
    furfural 304.54
    n-dodecane 1.04
    diethylene glycol 158.91
    diisopropyl ether 6.89
    tert-amyl alcohol 116.38
    acetylacetone 65.31
    n-hexadecane 1.17
    acetophenone 68.0
    methyl propionate 49.63
    isopentyl acetate 37.37
    trichloroethylene 115.82
    n-nonanol 23.13
    cyclohexanol 82.29
    benzyl alcohol 82.98
    2-ethylhexanol 26.06
    isooctanol 19.7
    dipropyl ether 13.02
    1,2-dichlorobenzene 43.33
    ethyl lactate 37.08
    propylene carbonate 114.06
    n-methylformamide 314.75
    2-pentanol 51.01
    n-pentane 1.85
    1-propoxy-2-propanol 70.37
    1-methoxy-2-propyl acetate 47.89
    2-(2-methoxypropoxy) propanol 78.34
    mesitylene 9.67
    ε-caprolactone 139.66
    p-cymene 10.96
    epichlorohydrin 170.77
    1,1,1-trichloroethane 36.48
    2-aminoethanol 221.91
    morpholine-4-carbaldehyde 372.07
    sulfolane 298.37
    2,2,4-trimethylpentane 2.03
    2-methyltetrahydrofuran 131.68
    n-hexyl acetate 41.99
    isooctane 1.05
    2-(2-butoxyethoxy)ethanol 99.38
    sec-butyl acetate 21.63
    tert-butyl acetate 33.18
    decalin 2.9
    glycerin 212.8
    diglyme 175.44
    acrylic acid 160.01
    isopropyl myristate 15.59
    n-butyric acid 130.79
    acetyl acetate 35.06
    di(2-ethylhexyl) phthalate 31.43
    ethyl propionate 25.65
    nitromethane 350.87
    1,2-diethoxyethane 49.76
    benzonitrile 85.28
    trioctyl phosphate 18.23
    1-bromopropane 21.54
    gamma-valerolactone 304.94
    n-decanol 16.33
    triethyl phosphate 23.63
    4-methyl-2-pentanol 24.78
    propionitrile 73.8
    vinylene carbonate 118.57
    1,1,2-trichlorotrifluoroethane 188.4
    DMS 41.77
    cumene 11.64
    2-octanol 16.61
    2-hexanone 44.21
    octyl acetate 22.65
    limonene 15.6
    1,2-dimethoxyethane 231.26
    ethyl orthosilicate 21.69
    tributyl phosphate 23.25
    diacetone alcohol 70.28
    N,N-dimethylaniline 46.84
    acrylonitrile 117.17
    aniline 71.18
    1,3-propanediol 245.36
    bromobenzene 28.01
    dibromomethane 35.83
    1,1,2,2-tetrachloroethane 97.5
    2-methyl-cyclohexyl acetate 33.89
    tetrabutyl urea 35.89
    diisobutyl methanol 13.79
    2-phenylethanol 50.58
    styrene 19.92
    dioctyl adipate 32.7
    dimethyl sulfate 70.61
    ethyl butyrate 25.49
    methyl lactate 65.17
    butyl lactate 40.34
    diethyl carbonate 22.44
    propanediol butyl ether 94.86
    triethyl orthoformate 24.43
    p-tert-butyltoluene 10.16
    methyl 4-tert-butylbenzoate 55.11
    morpholine 242.29
    tert-butylamine 56.96
    n-dodecanol 11.81
    dimethoxymethane 116.43
    ethylene carbonate 85.3
    cyrene 102.35
    2-ethoxyethyl acetate 48.52
    2-ethylhexyl acetate 28.98
    1,2,4-trichlorobenzene 62.35
    4-methylpyridine 156.06
    dibutyl ether 17.98
    2,6-dimethyl-4-heptanol 13.79
    DEF 121.04
    dimethyl isosorbide 111.5
    tetrachloroethylene 66.37
    eugenol 67.42
    triacetin 56.45
    span 80 64.97
    1,4-butanediol 95.45
    1,1-dichloroethane 41.24
    2-methyl-1-pentanol 67.46
    methyl formate 196.83
    2-methyl-1-butanol 84.64
    n-decane 1.65
    butyronitrile 80.71
    3,7-dimethyl-1-octanol 25.27
    1-chlorooctane 9.04
    1-chlorotetradecane 3.8
    n-nonane 1.45
    undecane 1.26
    tert-butylcyclohexane 2.56
    cyclooctane 1.07
    cyclopentanol 118.19
    tetrahydropyran 96.41
    tert-amyl methyl ether 42.71
    2,5,8-trioxanonane 125.35
    1-hexene 9.69
    2-isopropoxyethanol 97.89
    2,2,2-trifluoroethanol 113.65
    methyl butyrate 50.51

    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