1-(4-Methyl-2-thienyl)ethan-1-one

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  • Identifiers

    CAS number
    13679-73-7

    Molecular formula
    C7H8OS

    SMILES
    CC1=CSC(=C1)C(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 62.72%
    Nutty 60.39%
    Roasted 49.92%
    Floral 44.73%
    Almond 43.5%
    Caramellic 41.12%
    Coumarinic 38.58%
    Meaty 38.51%
    Coffee 34.88%
    Burnt 34.54%

     

    Flavor
    Nutty 56.7%
    Roasted 39.51%
    Popcorn 39.36%
    Coffee 36.52%
    Woody 35.94%
    Musty 35.91%
    Cocoa 35.42%
    Burnt 35.23%
    Roast 34.71%
    Sweet 33.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.86 (neutral)

    Molecular weight
    140.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 68.97 ˚C est.

  • Synonyms

    • Ethanone, 1-(4-methyl-2-thienyl)-
    • 1-(4-Methyl-2-thienyl)ethan-1-one
    • EINECS 237-180-7
    • AI3-61742
    • DTXSID50159931
    • NSC 80386
    • RefChem:425837
    • DTXCID2082422
    • 237-180-7
    • 13679-73-7
    • 1-(4-methylthiophen-2-yl)ethanone
    • 2-Acetyl-4-methylthiophene
    • 1-(4-Methyl-2-thienyl)ethanone
    • MFCD00027395
    • 1-(4-Methyl-Thiophen-2-Yl)-Ethanone
    • 1-(4-methylthiophen-2-yl)ethan-1-one
    • 4-METHYL-2-ACETYLTHIOPHENE
    • 2-Acetyl-4-methylthiophene, 97%
    • NSC80386
    • (4-methylthiophenyl)ethanone
    • SCHEMBL1612962
    • SCHEMBL23523357
    • NFZNHUNPIJPRMP-UHFFFAOYSA-
    • NSC-80386
    • SBB066532
    • AKOS006223683
    • FS-4485
    • SY101199
    • DB-042355
    • CS-0186262
    • NS00024440
    • ST50823697
    • D71110
    • EN300-1270058
    • InChI=1/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3
    • 13679-73-7

  • Applications

    Chemical name: 1-(4-Methyl-2-thienyl)ethan-1-one (CAS 13679-73-7) is an alpha-thienyl ketone commonly used as a fragrance ingredient and fragrance intermediate in perfumery; it may also serve as an aroma compound in cosmetic formulations and household products. In industrial manufacturing, it is employed as a synthesis intermediate for the preparation of other heteroaromatic compounds and fine chemicals. It may be evaluated as a flavor/aroma intermediate in research and development contexts. Usage is subject to local regulations and formulation specifications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 535.66
    methanol 660.72
    isopropanol 475.88
    water 12.49
    ethyl acetate 598.73
    n-propanol 458.5
    acetone 1028.22
    n-butanol 399.3
    acetonitrile 568.57
    DMF 1762.97
    toluene 416.07
    isobutanol 340.17
    1,4-dioxane 1153.02
    methyl acetate 717.37
    THF 1204.64
    2-butanone 790.96
    n-pentanol 257.9
    sec-butanol 395.4
    n-hexane 59.71
    ethylene glycol 293.25
    NMP 990.26
    cyclohexane 69.32
    DMSO 959.58
    n-butyl acetate 234.91
    n-octanol 221.71
    chloroform 1120.03
    n-propyl acetate 273.39
    acetic acid 313.2
    dichloromethane 912.42
    cyclohexanone 781.34
    propylene glycol 307.61
    isopropyl acetate 353.11
    DMAc 1110.07
    2-ethoxyethanol 553.96
    isopentanol 311.3
    n-heptane 45.67
    ethyl formate 375.14
    1,2-dichloroethane 608.07
    n-hexanol 331.7
    2-methoxyethanol 1076.94
    isobutyl acetate 191.94
    tetrachloromethane 239.24
    n-pentyl acetate 211.66
    transcutol 904.35
    n-heptanol 177.52
    ethylbenzene 209.61
    MIBK 378.64
    2-propoxyethanol 690.7
    tert-butanol 509.99
    MTBE 444.92
    2-butoxyethanol 338.56
    propionic acid 378.12
    o-xylene 263.56
    formic acid 164.33
    diethyl ether 517.76
    m-xylene 306.02
    p-xylene 262.29
    chlorobenzene 406.45
    dimethyl carbonate 333.63
    n-octane 31.05
    formamide 283.03
    cyclopentanone 937.32
    2-pentanone 624.3
    anisole 519.0
    cyclopentyl methyl ether 590.64
    gamma-butyrolactone 819.93
    1-methoxy-2-propanol 875.87
    pyridine 611.37
    3-pentanone 462.18
    furfural 814.65
    n-dodecane 30.56
    diethylene glycol 646.77
    diisopropyl ether 161.98
    tert-amyl alcohol 384.12
    acetylacetone 772.53
    n-hexadecane 35.04
    acetophenone 388.43
    methyl propionate 551.11
    isopentyl acetate 219.11
    trichloroethylene 1064.24
    n-nonanol 189.2
    cyclohexanol 383.68
    benzyl alcohol 332.51
    2-ethylhexanol 175.49
    isooctanol 143.86
    dipropyl ether 211.47
    1,2-dichlorobenzene 370.29
    ethyl lactate 196.39
    propylene carbonate 406.71
    n-methylformamide 673.45
    2-pentanol 297.44
    n-pentane 55.8
    1-propoxy-2-propanol 406.6
    1-methoxy-2-propyl acetate 363.67
    2-(2-methoxypropoxy) propanol 304.44
    mesitylene 191.04
    ε-caprolactone 547.32
    p-cymene 109.76
    epichlorohydrin 994.39
    1,1,1-trichloroethane 667.67
    2-aminoethanol 374.32
    morpholine-4-carbaldehyde 1175.87
    sulfolane 907.07
    2,2,4-trimethylpentane 36.89
    2-methyltetrahydrofuran 735.64
    n-hexyl acetate 342.08
    isooctane 34.57
    2-(2-butoxyethoxy)ethanol 397.71
    sec-butyl acetate 205.27
    tert-butyl acetate 368.02
    decalin 57.45
    glycerin 443.82
    diglyme 687.6
    acrylic acid 337.96
    isopropyl myristate 143.85
    n-butyric acid 376.27
    acetyl acetate 344.12
    di(2-ethylhexyl) phthalate 126.57
    ethyl propionate 287.91
    nitromethane 840.81
    1,2-diethoxyethane 334.39
    benzonitrile 370.5
    trioctyl phosphate 102.04
    1-bromopropane 360.51
    gamma-valerolactone 1167.14
    n-decanol 146.34
    triethyl phosphate 124.24
    4-methyl-2-pentanol 181.99
    propionitrile 405.27
    vinylene carbonate 414.14
    1,1,2-trichlorotrifluoroethane 626.71
    DMS 339.24
    cumene 143.27
    2-octanol 157.46
    2-hexanone 337.31
    octyl acetate 180.06
    limonene 156.54
    1,2-dimethoxyethane 806.48
    ethyl orthosilicate 116.2
    tributyl phosphate 111.7
    diacetone alcohol 490.1
    N,N-dimethylaniline 322.94
    acrylonitrile 540.09
    aniline 413.19
    1,3-propanediol 488.16
    bromobenzene 433.23
    dibromomethane 611.86
    1,1,2,2-tetrachloroethane 824.23
    2-methyl-cyclohexyl acetate 177.97
    tetrabutyl urea 162.64
    diisobutyl methanol 117.58
    2-phenylethanol 317.89
    styrene 264.83
    dioctyl adipate 165.03
    dimethyl sulfate 548.9
    ethyl butyrate 196.67
    methyl lactate 359.31
    butyl lactate 177.63
    diethyl carbonate 140.84
    propanediol butyl ether 336.98
    triethyl orthoformate 144.52
    p-tert-butyltoluene 118.37
    methyl 4-tert-butylbenzoate 302.98
    morpholine 1026.69
    tert-butylamine 295.05
    n-dodecanol 117.05
    dimethoxymethane 926.23
    ethylene carbonate 324.31
    cyrene 326.56
    2-ethoxyethyl acetate 311.9
    2-ethylhexyl acetate 174.25
    1,2,4-trichlorobenzene 436.2
    4-methylpyridine 723.17
    dibutyl ether 195.72
    2,6-dimethyl-4-heptanol 117.58
    DEF 627.07
    dimethyl isosorbide 445.12
    tetrachloroethylene 536.65
    eugenol 319.02
    triacetin 272.46
    span 80 257.0
    1,4-butanediol 221.83
    1,1-dichloroethane 711.06
    2-methyl-1-pentanol 220.14
    methyl formate 578.58
    2-methyl-1-butanol 301.54
    n-decane 45.98
    butyronitrile 389.27
    3,7-dimethyl-1-octanol 183.53
    1-chlorooctane 166.62
    1-chlorotetradecane 75.83
    n-nonane 46.23
    undecane 36.36
    tert-butylcyclohexane 60.96
    cyclooctane 35.94
    cyclopentanol 426.81
    tetrahydropyran 704.75
    tert-amyl methyl ether 339.55
    2,5,8-trioxanonane 469.74
    1-hexene 178.15
    2-isopropoxyethanol 386.25
    2,2,2-trifluoroethanol 205.89
    methyl butyrate 345.05

    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