1-(Ethylthio)acetone

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  • Identifiers

    CAS number
    20996-62-7

    Molecular formula
    C5H10OS

    SMILES
    CCSCC(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 72.81%
    Onion 61.84%
    Meaty 60.12%
    Vegetable 55.87%
    Garlic 53.39%
    Alliaceous 47.76%
    Savory 45.65%
    Potato 43.64%
    Cabbage 41.09%
    Roasted 39.9%

     

    Flavor
    Sulfurous 56.9%
    Garlic 54.3%
    Onion 51.66%
    Vegetable 50.97%
    Sulfury 46.15%
    Potato 42.36%
    Earthy 41.89%
    Meaty 41.22%
    Mushroom 40.03%
    Tomato 39.74%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.78 (neutral)

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    175°C

    Flash point

    • 45.71 ˚C est.

  • Synonyms

    • (Ethylthio)acetone
    • 20996-62-7
    • 1-(Ethylthio)acetone
    • DTXSID00175207
    • EINECS 244-143-9
    • NSC 100147
    • RefChem:427797
    • DTXCID7097698
    • 244-143-9
    • 1-ethylsulfanylpropan-2-one
    • 1-(ethylsulfanyl)propan-2-one
    • 2-Propanone, 1-(ethylthio)-
    • MFCD00026976
    • Ethyl 2-oxopropyl sulfide
    • 1-(Ethylthio)-2-propanone
    • 2-Propanone,1-(ethylthio)-
    • Thioethoxy acetone
    • NSC100147
    • CH3COCH2SCH2CH3
    • .alpha.-(Ethylthio)acetone
    • 1-(Ethylsulfanyl)acetone #
    • SCHEMBL980824
    • SCHEMBL1879979
    • AKOS009159190
    • NSC-100147
    • AS-86242
    • DB-045449
    • NS00026769
    • 20996-62-7

  • Applications

    1-(Ethylthio)acetone (CAS 20996-62-7) is primarily used as a chemical building block in organic synthesis, enabling installation of sulfur-containing motifs through its thioether functionality adjacent to a carbonyl. It is often evaluated as a fragrance and flavor intermediate, providing a sulfur-containing skeleton that can be elaborated into aroma compounds. The compound also serves as a synthetic intermediate in pharmaceutical and agrochemical research, supporting routes to heteroatom-containing derivatives. In coatings and polymers, it is employed as a specialty reagent to introduce functionalizable thioether–carbonyl motifs, contributing to materials with tailored reactivity. These applications are typical in chemical manufacturing environments and subject to proper handling, regulatory considerations, and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 873.86
    methanol 1176.76
    isopropanol 782.29
    water 15.38
    ethyl acetate 451.31
    n-propanol 717.73
    acetone 1109.89
    n-butanol 583.14
    acetonitrile 714.51
    DMF 1395.34
    toluene 366.66
    isobutanol 516.06
    1,4-dioxane 1014.66
    methyl acetate 553.78
    THF 1052.1
    2-butanone 697.66
    n-pentanol 353.94
    sec-butanol 627.45
    n-hexane 130.48
    ethylene glycol 441.18
    NMP 1100.55
    cyclohexane 205.33
    DMSO 1187.86
    n-butyl acetate 294.49
    n-octanol 312.36
    chloroform 1435.71
    n-propyl acetate 226.74
    acetic acid 749.02
    dichloromethane 995.16
    cyclohexanone 1041.17
    propylene glycol 568.49
    isopropyl acetate 279.33
    DMAc 975.5
    2-ethoxyethanol 526.0
    isopentanol 402.08
    n-heptane 106.25
    ethyl formate 311.85
    1,2-dichloroethane 561.78
    n-hexanol 528.07
    2-methoxyethanol 1071.04
    isobutyl acetate 170.12
    tetrachloromethane 323.13
    n-pentyl acetate 248.43
    transcutol 1298.6
    n-heptanol 239.42
    ethylbenzene 171.5
    MIBK 317.27
    2-propoxyethanol 812.39
    tert-butanol 767.51
    MTBE 480.66
    2-butoxyethanol 371.24
    propionic acid 630.12
    o-xylene 258.1
    formic acid 284.28
    diethyl ether 489.39
    m-xylene 279.62
    p-xylene 231.03
    chlorobenzene 436.37
    dimethyl carbonate 174.8
    n-octane 43.03
    formamide 270.78
    cyclopentanone 1096.96
    2-pentanone 567.05
    anisole 354.21
    cyclopentyl methyl ether 601.82
    gamma-butyrolactone 946.34
    1-methoxy-2-propanol 873.89
    pyridine 757.11
    3-pentanone 430.69
    furfural 876.41
    n-dodecane 38.57
    diethylene glycol 675.61
    diisopropyl ether 149.85
    tert-amyl alcohol 574.05
    acetylacetone 643.63
    n-hexadecane 43.57
    acetophenone 328.71
    methyl propionate 413.87
    isopentyl acetate 258.59
    trichloroethylene 1140.03
    n-nonanol 254.66
    cyclohexanol 673.12
    benzyl alcohol 332.95
    2-ethylhexanol 269.79
    isooctanol 179.38
    dipropyl ether 270.29
    1,2-dichlorobenzene 378.89
    ethyl lactate 196.86
    propylene carbonate 439.9
    n-methylformamide 594.91
    2-pentanol 403.01
    n-pentane 120.27
    1-propoxy-2-propanol 541.14
    1-methoxy-2-propyl acetate 372.24
    2-(2-methoxypropoxy) propanol 371.43
    mesitylene 185.87
    ε-caprolactone 671.36
    p-cymene 137.6
    epichlorohydrin 791.8
    1,1,1-trichloroethane 710.05
    2-aminoethanol 603.6
    morpholine-4-carbaldehyde 1127.86
    sulfolane 1161.82
    2,2,4-trimethylpentane 52.75
    2-methyltetrahydrofuran 816.95
    n-hexyl acetate 421.33
    isooctane 42.37
    2-(2-butoxyethoxy)ethanol 492.95
    sec-butyl acetate 171.72
    tert-butyl acetate 333.55
    decalin 85.92
    glycerin 642.12
    diglyme 800.21
    acrylic acid 563.8
    isopropyl myristate 171.98
    n-butyric acid 573.14
    acetyl acetate 319.44
    di(2-ethylhexyl) phthalate 164.0
    ethyl propionate 223.87
    nitromethane 957.8
    1,2-diethoxyethane 376.6
    benzonitrile 463.24
    trioctyl phosphate 131.1
    1-bromopropane 421.25
    gamma-valerolactone 1194.44
    n-decanol 185.23
    triethyl phosphate 128.83
    4-methyl-2-pentanol 204.1
    propionitrile 538.36
    vinylene carbonate 443.92
    1,1,2-trichlorotrifluoroethane 743.88
    DMS 325.61
    cumene 127.1
    2-octanol 197.37
    2-hexanone 327.64
    octyl acetate 214.33
    limonene 230.56
    1,2-dimethoxyethane 719.11
    ethyl orthosilicate 124.21
    tributyl phosphate 147.19
    diacetone alcohol 501.27
    N,N-dimethylaniline 247.17
    acrylonitrile 635.16
    aniline 441.01
    1,3-propanediol 667.48
    bromobenzene 434.44
    dibromomethane 733.56
    1,1,2,2-tetrachloroethane 964.72
    2-methyl-cyclohexyl acetate 219.24
    tetrabutyl urea 212.26
    diisobutyl methanol 158.35
    2-phenylethanol 339.88
    styrene 231.15
    dioctyl adipate 227.5
    dimethyl sulfate 321.52
    ethyl butyrate 206.43
    methyl lactate 339.96
    butyl lactate 247.69
    diethyl carbonate 142.38
    propanediol butyl ether 496.74
    triethyl orthoformate 160.98
    p-tert-butyltoluene 145.31
    methyl 4-tert-butylbenzoate 317.17
    morpholine 1061.94
    tert-butylamine 465.11
    n-dodecanol 143.78
    dimethoxymethane 564.86
    ethylene carbonate 350.6
    cyrene 321.4
    2-ethoxyethyl acetate 307.56
    2-ethylhexyl acetate 206.86
    1,2,4-trichlorobenzene 466.51
    4-methylpyridine 741.72
    dibutyl ether 277.35
    2,6-dimethyl-4-heptanol 158.35
    DEF 591.39
    dimethyl isosorbide 500.14
    tetrachloroethylene 688.78
    eugenol 330.62
    triacetin 398.3
    span 80 400.8
    1,4-butanediol 289.65
    1,1-dichloroethane 745.94
    2-methyl-1-pentanol 270.59
    methyl formate 404.41
    2-methyl-1-butanol 417.91
    n-decane 65.4
    butyronitrile 485.72
    3,7-dimethyl-1-octanol 264.75
    1-chlorooctane 201.77
    1-chlorotetradecane 85.59
    n-nonane 69.42
    undecane 48.27
    tert-butylcyclohexane 82.58
    cyclooctane 72.33
    cyclopentanol 707.88
    tetrahydropyran 872.88
    tert-amyl methyl ether 364.5
    2,5,8-trioxanonane 573.26
    1-hexene 286.46
    2-isopropoxyethanol 355.76
    2,2,2-trifluoroethanol 267.34
    methyl butyrate 299.53

    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