1-(Thiophen-3-yl)ethanone

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  • Identifiers

    CAS number
    1468-83-3

    Molecular formula
    C6H6OS

    SMILES
    CC(=O)C1=CSC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 69.16%
    Roasted 55.82%
    Burnt 48.48%
    Sweet 46.9%
    Coffee 45.17%
    Caramellic 43.02%
    Almond 41.15%
    Sulfurous 39.58%
    Meaty 38.28%
    Woody 35.65%

     

    Flavor
    Sweet 68.06%
    Nutty 48.62%
    Almond 45.83%
    Woody 41.19%
    Caramel 38.88%
    Hawthorn 38.06%
    Coffee 33.93%
    Tobacco 33.05%
    Cocoa 32.74%
    Musty 32.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.61 (neutral)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 61 - 62 °C

    Boiling point

    • 210.00 °C. @ 760.00 mm Hg

    Flash point

    • 59.02 ˚C est.

  • Synonyms

    • 1-(thiophen-3-yl)ethanone
    • RefChem:815644
    • 3-ACETYLTHIOPHENE
    • 1468-83-3
    • Ethanone, 1-(3-thienyl)-
    • 1-(thiophen-3-yl)ethan-1-one
    • Methyl 3-thienyl ketone
    • 1-thiophen-3-ylethanone
    • 1-(3-Thienyl)ethanone
    • 3-acetyl-thiophene
    • MFCD00005468
    • Ketone, methyl 3-thienyl
    • 1-thien-3-ylethanone
    • XB5SQX2RBW
    • 3-Acetyl thiophene
    • Methyl-3-thienyl ketone
    • 3-Acetothienone
    • 3-Acetylthiopene
    • EINECS 215-996-4
    • UNII-XB5SQX2RBW
    • 3-Acetylthiophene, 98%
    • 1-(3-Thienyl)-Ethanone
    • 1-thiophen-3-yl-ethanone
    • 1-(3-Thienyl)ethanone #
    • SCHEMBL10425
    • 1-(3-thienyl)-1-ethanone
    • BIDD:GT0041
    • 1-(3-Thienyl)ethanone, 9CI
    • orb3030002
    • SCHEMBL1119296
    • SCHEMBL1127515
    • SCHEMBL5432309
    • 3-THIENYL METHYL KETONE
    • SCHEMBL27383630
    • RNIDWJDZNNVFDY-UHFFFAOYSA-
    • DTXSID10163498
    • CHEBI:179840
    • ALBB-005994
    • BB_SC-04782
    • GEO-00043
    • SBB048022
    • STK503657
    • AKOS005171624
    • AC-4928
    • CS-W007361
    • FA00531
    • HY-W007361
    • PB17033
    • PS-5487
    • SY009376
    • DB-022174
    • A1006
    • NS00024811
    • ST50946587
    • EN300-60615
    • 468A833
    • AI-942/40192066
    • F013392
    • F0001-0524
    • Z513734012
    • InChI=1/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
    • 1468-83-3

  • Applications

    1-(Thiophen-3-yl)ethanone, CAS 1468-83-3, serves as a valuable intermediate and building block in organic synthesis, used in R&D and manufacturing workflows. In the fragrance and cosmetics industry, it often functions as an intermediate or scent-contributing ingredient for perfume formulations and personal care products, helping shape characteristic odors. In pharmaceutical research, it is employed as a precursor to thiophene-containing scaffolds or related compounds. In industrial manufacturing, it is used as a building block for subsequent chemical transformations to generate related thiophene-containing products. Overall, it supports synthetic routes in drug development, specialty chemicals, and formulation science, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 201.23
    methanol 274.25
    isopropanol 124.69
    water 8.44
    ethyl acetate 185.31
    n-propanol 140.89
    acetone 262.04
    n-butanol 134.17
    acetonitrile 201.12
    DMF 386.75
    toluene 167.07
    isobutanol 106.86
    1,4-dioxane 420.43
    methyl acetate 209.18
    THF 388.71
    2-butanone 204.24
    n-pentanol 133.89
    sec-butanol 107.18
    n-hexane 35.27
    ethylene glycol 86.33
    NMP 432.06
    cyclohexane 39.16
    DMSO 299.96
    n-butyl acetate 115.43
    n-octanol 86.52
    chloroform 541.34
    n-propyl acetate 126.94
    acetic acid 213.22
    dichloromethane 489.81
    cyclohexanone 286.7
    propylene glycol 59.01
    isopropyl acetate 118.93
    DMAc 337.86
    2-ethoxyethanol 269.18
    isopentanol 117.31
    n-heptane 28.17
    ethyl formate 131.51
    1,2-dichloroethane 263.99
    n-hexanol 118.77
    2-methoxyethanol 329.52
    isobutyl acetate 93.54
    tetrachloromethane 110.24
    n-pentyl acetate 98.06
    transcutol 828.1
    n-heptanol 73.38
    ethylbenzene 79.36
    MIBK 126.15
    2-propoxyethanol 257.82
    tert-butanol 145.49
    MTBE 131.9
    2-butoxyethanol 154.88
    propionic acid 136.19
    o-xylene 104.9
    formic acid 136.34
    diethyl ether 202.33
    m-xylene 110.39
    p-xylene 99.2
    chlorobenzene 191.77
    dimethyl carbonate 103.72
    n-octane 13.45
    formamide 198.19
    cyclopentanone 300.87
    2-pentanone 178.73
    anisole 199.43
    cyclopentyl methyl ether 224.74
    gamma-butyrolactone 318.71
    1-methoxy-2-propanol 228.86
    pyridine 286.13
    3-pentanone 150.46
    furfural 388.6
    n-dodecane 12.45
    diethylene glycol 240.26
    diisopropyl ether 70.17
    tert-amyl alcohol 113.23
    acetylacetone 243.37
    n-hexadecane 14.09
    acetophenone 180.89
    methyl propionate 159.94
    isopentyl acetate 104.84
    trichloroethylene 470.24
    n-nonanol 77.16
    cyclohexanol 138.22
    benzyl alcohol 155.71
    2-ethylhexanol 79.53
    isooctanol 62.18
    dipropyl ether 108.86
    1,2-dichlorobenzene 178.37
    ethyl lactate 77.71
    propylene carbonate 167.48
    n-methylformamide 209.8
    2-pentanol 97.25
    n-pentane 32.85
    1-propoxy-2-propanol 164.59
    1-methoxy-2-propyl acetate 149.78
    2-(2-methoxypropoxy) propanol 170.71
    mesitylene 72.97
    ε-caprolactone 234.1
    p-cymene 53.32
    epichlorohydrin 358.86
    1,1,1-trichloroethane 253.97
    2-aminoethanol 126.35
    morpholine-4-carbaldehyde 503.73
    sulfolane 319.85
    2,2,4-trimethylpentane 18.94
    2-methyltetrahydrofuran 290.51
    n-hexyl acetate 139.23
    isooctane 15.59
    2-(2-butoxyethoxy)ethanol 242.63
    sec-butyl acetate 93.77
    tert-butyl acetate 136.37
    decalin 29.54
    glycerin 120.8
    diglyme 431.94
    acrylic acid 141.34
    isopropyl myristate 67.02
    n-butyric acid 146.46
    acetyl acetate 138.24
    di(2-ethylhexyl) phthalate 68.1
    ethyl propionate 111.24
    nitromethane 370.51
    1,2-diethoxyethane 224.04
    benzonitrile 191.57
    trioctyl phosphate 46.87
    1-bromopropane 152.64
    gamma-valerolactone 435.45
    n-decanol 57.93
    triethyl phosphate 67.82
    4-methyl-2-pentanol 70.42
    propionitrile 145.24
    vinylene carbonate 186.47
    1,1,2-trichlorotrifluoroethane 261.43
    DMS 139.88
    cumene 60.74
    2-octanol 54.16
    2-hexanone 142.52
    octyl acetate 78.13
    limonene 72.14
    1,2-dimethoxyethane 347.02
    ethyl orthosilicate 68.75
    tributyl phosphate 58.98
    diacetone alcohol 153.78
    N,N-dimethylaniline 149.67
    acrylonitrile 181.71
    aniline 173.5
    1,3-propanediol 145.9
    bromobenzene 192.32
    dibromomethane 309.62
    1,1,2,2-tetrachloroethane 328.97
    2-methyl-cyclohexyl acetate 95.98
    tetrabutyl urea 80.34
    diisobutyl methanol 55.11
    2-phenylethanol 133.07
    styrene 107.5
    dioctyl adipate 90.92
    dimethyl sulfate 158.45
    ethyl butyrate 98.51
    methyl lactate 97.62
    butyl lactate 83.3
    diethyl carbonate 74.39
    propanediol butyl ether 138.79
    triethyl orthoformate 83.23
    p-tert-butyltoluene 52.7
    methyl 4-tert-butylbenzoate 140.56
    morpholine 378.52
    tert-butylamine 102.7
    n-dodecanol 47.17
    dimethoxymethane 289.36
    ethylene carbonate 150.2
    cyrene 178.71
    2-ethoxyethyl acetate 163.02
    2-ethylhexyl acetate 90.0
    1,2,4-trichlorobenzene 206.73
    4-methylpyridine 294.3
    dibutyl ether 102.99
    2,6-dimethyl-4-heptanol 55.11
    DEF 220.99
    dimethyl isosorbide 250.3
    tetrachloroethylene 242.23
    eugenol 154.59
    triacetin 160.02
    span 80 139.51
    1,4-butanediol 94.75
    1,1-dichloroethane 262.72
    2-methyl-1-pentanol 118.17
    methyl formate 168.23
    2-methyl-1-butanol 111.9
    n-decane 19.58
    butyronitrile 148.63
    3,7-dimethyl-1-octanol 81.57
    1-chlorooctane 64.29
    1-chlorotetradecane 31.24
    n-nonane 18.84
    undecane 15.15
    tert-butylcyclohexane 27.4
    cyclooctane 18.2
    cyclopentanol 136.26
    tetrahydropyran 270.75
    tert-amyl methyl ether 117.11
    2,5,8-trioxanonane 312.46
    1-hexene 83.87
    2-isopropoxyethanol 186.95
    2,2,2-trifluoroethanol 116.58
    methyl butyrate 137.19

    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