2-Acetylthiophene

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  • Identifiers

    CAS number
    88-15-3

    Molecular formula
    C6H6OS

    SMILES
    CC(=O)C1=CC=CS1

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 70.75%
    Roasted 53.82%
    Sulfurous 52.85%
    Coffee 49.92%
    Caramellic 45.86%
    Burnt 45.79%
    Sweet 41.63%
    Almond 41.2%
    Meaty 40.83%
    Beefy 32.48%

     

    Flavor
    Sulfur 53.87%
    Nutty 42.12%
    Coffee 38.57%
    Sulfury 36.1%
    Oily 33.86%
    Sulfurous 33.53%
    Popcorn 31.77%
    Roast 31.76%
    Fatty 31.18%
    Chocolate 30.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.26 (neutral)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 9 °C

    Boiling point

    • 213.00 °C. @ 760.00 mm Hg

    Flash point

    • 60.79 ˚C est.

    Solubility expt.

    • 14 mg/mL at 30 °C

  • Synonyms

    • 2-ACETYLTHIOPHENE
    • 88-15-3
    • 1-thiophen-2-yl-ethanone
    • 1-(2-Thienyl)ethanone
    • Methyl 2-thienyl ketone
    • 2-Acetothienone
    • 2-Acetothiophene
    • 1-(thiophen-2-yl)ethanone
    • Ethanone, 1-(2-thienyl)-
    • 2-Thienyl methyl ketone
    • 1-thiophen-2-ylethanone
    • Ketone, methyl 2-thienyl
    • 2-acetyl thiophene
    • alpha-Acetylthiophene
    • 1-(thiophen-2-yl)ethan-1-one
    • 2-Acethylthiophene
    • 1-(2-thienyl)-ethanone
    • NSC 2345
    • Methyl-2-thienyl ketone
    • 2-Acetylthiophen
    • THIOPHENE,2-ACETYL
    • 97511-16-5
    • EINECS 201-804-6
    • BRN 0107910
    • AI3-08491
    • 5ASO208T20
    • NSC-2345
    • MFCD00005442
    • 2-(ACETYL)THIOFURAN
    • CHEMBL401911
    • DTXSID2058960
    • 5-17-09-00387 (Beilstein Handbook Reference)
    • 2Acetothiophene
    • 2Acetothienone
    • 2acetylthiophene
    • acetyl-thiophene
    • 2-acetylthiole
    • alphaAcetylthiophene
    • 2-Acetyl-thiophene
    • ACETYLTHIOPHENE
    • 1(2Thienyl)ethanone
    • 2Thienyl methyl ketone
    • Methyl 2thienyl ketone
    • Ketone, methyl 2thienyl
    • Ethanone, 1(2thienyl)
    • 2-Acetylthiophene, 98%
    • SCHEMBL3798
    • WLN: T5SJ BV1
    • BIDD:GT0210
    • UNII-5ASO208T20
    • 1-(2-Thienyl)ethanone, 9CI
    • DTXCID8048608
    • NSC2345
    • CHEBI:179841
    • 2-Acetylthiophene, >=98%, FG
    • BCP24442
    • STR01324
    • BDBM50376211
    • STL183822
    • 2-Acetylthiophene, analytical standard
    • AKOS000119817
    • AC-4918
    • CS-W020047
    • FA10255
    • PS-3261
    • HY-20585
    • DB-038374
    • A0724
    • NS00022862
    • EN300-17951
    • W18336
    • A842486
    • Q27261757
    • Z57127896
    • F0001-2186
    • 201-804-6

  • Applications

    2-Acetylthiophene is used as an intermediate and building block across several industrial applications: as an aroma compound and potential flavor ingredient in perfumery, flavor applications, and cosmetics/personal care; as a synthetic precursor for pharmaceutical and agrochemical products; as a starting material for thiophene-based polymers and plastics for organic electronics; and as a precursor for coatings and inks based on thiophene chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 226.7
    methanol 306.63
    isopropanol 160.48
    water 7.36
    ethyl acetate 269.15
    n-propanol 175.04
    acetone 380.75
    n-butanol 160.38
    acetonitrile 290.32
    DMF 805.86
    toluene 218.83
    isobutanol 128.07
    1,4-dioxane 699.86
    methyl acetate 305.34
    THF 607.65
    2-butanone 285.14
    n-pentanol 140.85
    sec-butanol 140.57
    n-hexane 37.68
    ethylene glycol 105.95
    NMP 746.59
    cyclohexane 52.59
    DMSO 537.35
    n-butyl acetate 139.96
    n-octanol 90.81
    chloroform 634.72
    n-propyl acetate 160.11
    acetic acid 266.65
    dichloromethane 572.1
    cyclohexanone 429.28
    propylene glycol 85.13
    isopropyl acetate 173.32
    DMAc 593.44
    2-ethoxyethanol 324.38
    isopentanol 141.36
    n-heptane 29.53
    ethyl formate 178.5
    1,2-dichloroethane 325.7
    n-hexanol 130.78
    2-methoxyethanol 492.48
    isobutyl acetate 111.28
    tetrachloromethane 126.41
    n-pentyl acetate 117.82
    transcutol 921.25
    n-heptanol 73.11
    ethylbenzene 96.49
    MIBK 177.26
    2-propoxyethanol 311.13
    tert-butanol 201.4
    MTBE 187.04
    2-butoxyethanol 170.08
    propionic acid 180.35
    o-xylene 127.2
    formic acid 168.38
    diethyl ether 267.0
    m-xylene 142.13
    p-xylene 117.86
    chlorobenzene 254.55
    dimethyl carbonate 169.95
    n-octane 13.64
    formamide 293.44
    cyclopentanone 485.55
    2-pentanone 260.16
    anisole 277.16
    cyclopentyl methyl ether 335.92
    gamma-butyrolactone 532.27
    1-methoxy-2-propanol 358.55
    pyridine 426.38
    3-pentanone 216.24
    furfural 573.72
    n-dodecane 13.25
    diethylene glycol 304.34
    diisopropyl ether 88.45
    tert-amyl alcohol 158.75
    acetylacetone 386.0
    n-hexadecane 15.26
    acetophenone 237.66
    methyl propionate 244.9
    isopentyl acetate 125.78
    trichloroethylene 599.59
    n-nonanol 84.33
    cyclohexanol 183.77
    benzyl alcohol 190.75
    2-ethylhexanol 88.25
    isooctanol 63.39
    dipropyl ether 129.53
    1,2-dichlorobenzene 226.43
    ethyl lactate 101.19
    propylene carbonate 244.8
    n-methylformamide 349.08
    2-pentanol 121.5
    n-pentane 35.68
    1-propoxy-2-propanol 195.44
    1-methoxy-2-propyl acetate 206.53
    2-(2-methoxypropoxy) propanol 223.89
    mesitylene 93.39
    ε-caprolactone 343.21
    p-cymene 60.66
    epichlorohydrin 550.25
    1,1,1-trichloroethane 329.65
    2-aminoethanol 157.04
    morpholine-4-carbaldehyde 863.15
    sulfolane 559.77
    2,2,4-trimethylpentane 20.73
    2-methyltetrahydrofuran 438.31
    n-hexyl acetate 179.08
    isooctane 17.6
    2-(2-butoxyethoxy)ethanol 300.15
    sec-butyl acetate 120.7
    tert-butyl acetate 203.56
    decalin 34.37
    glycerin 175.86
    diglyme 554.19
    acrylic acid 190.68
    isopropyl myristate 90.28
    n-butyric acid 197.16
    acetyl acetate 197.9
    di(2-ethylhexyl) phthalate 82.19
    ethyl propionate 155.98
    nitromethane 602.31
    1,2-diethoxyethane 270.36
    benzonitrile 245.34
    trioctyl phosphate 57.76
    1-bromopropane 182.04
    gamma-valerolactone 705.11
    n-decanol 64.17
    triethyl phosphate 90.09
    4-methyl-2-pentanol 85.76
    propionitrile 208.79
    vinylene carbonate 263.76
    1,1,2-trichlorotrifluoroethane 373.46
    DMS 204.79
    cumene 69.48
    2-octanol 58.46
    2-hexanone 179.07
    octyl acetate 102.19
    limonene 87.05
    1,2-dimethoxyethane 478.87
    ethyl orthosilicate 88.63
    tributyl phosphate 74.87
    diacetone alcohol 227.74
    N,N-dimethylaniline 196.76
    acrylonitrile 279.54
    aniline 239.19
    1,3-propanediol 200.04
    bromobenzene 257.17
    dibromomethane 351.21
    1,1,2,2-tetrachloroethane 410.12
    2-methyl-cyclohexyl acetate 123.5
    tetrabutyl urea 105.95
    diisobutyl methanol 64.48
    2-phenylethanol 155.9
    styrene 138.65
    dioctyl adipate 121.12
    dimethyl sulfate 281.17
    ethyl butyrate 127.62
    methyl lactate 155.43
    butyl lactate 99.2
    diethyl carbonate 96.43
    propanediol butyl ether 162.54
    triethyl orthoformate 107.44
    p-tert-butyltoluene 61.13
    methyl 4-tert-butylbenzoate 184.39
    morpholine 632.91
    tert-butylamine 133.84
    n-dodecanol 52.13
    dimethoxymethane 485.22
    ethylene carbonate 212.97
    cyrene 244.35
    2-ethoxyethyl acetate 203.39
    2-ethylhexyl acetate 107.93
    1,2,4-trichlorobenzene 272.23
    4-methylpyridine 434.08
    dibutyl ether 124.01
    2,6-dimethyl-4-heptanol 64.48
    DEF 351.06
    dimethyl isosorbide 363.23
    tetrachloroethylene 283.83
    eugenol 201.79
    triacetin 215.96
    span 80 178.87
    1,4-butanediol 109.02
    1,1-dichloroethane 318.9
    2-methyl-1-pentanol 127.26
    methyl formate 278.17
    2-methyl-1-butanol 131.02
    n-decane 20.12
    butyronitrile 190.12
    3,7-dimethyl-1-octanol 93.47
    1-chlorooctane 71.03
    1-chlorotetradecane 35.36
    n-nonane 18.95
    undecane 15.73
    tert-butylcyclohexane 31.73
    cyclooctane 21.51
    cyclopentanol 197.95
    tetrahydropyran 405.94
    tert-amyl methyl ether 162.87
    2,5,8-trioxanonane 415.97
    1-hexene 90.33
    2-isopropoxyethanol 223.55
    2,2,2-trifluoroethanol 149.0
    methyl butyrate 186.2

    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