3-Methyl-2-acetylthiophene

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  • Identifiers

    CAS number
    13679-72-6

    Molecular formula
    C7H8OS

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

  • Odor profile

    Fragrance
    Sweet 76.52%
    Nutty 66.01%
    Floral 60.51%
    Roasted 48.26%
    Almond 47.26%
    Coumarinic 46.11%
    Powdery 42.24%
    Hawthorn 42.0%
    Honey 41.06%
    Vanilla 37.96%

     

    Flavor
    Nutty 61.92%
    Roasted 46.94%
    Roast 40.94%
    Popcorn 40.53%
    Coffee 38.18%
    Earthy 37.76%
    Burnt 37.27%
    Meaty 35.78%
    Cocoa 34.68%
    Potato 34.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.49 (neutral)

    Molecular weight
    140.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 216.00 °C. @ 760.00 mm Hg

    Flash point

    • 73.55 ˚C est.

  • Synonyms

    • 2-Acetyl-3-methylthiophene
    • 13679-72-6
    • 1-(3-methylthiophen-2-yl)ethanone
    • Ethanone, 1-(3-methyl-2-thienyl)-
    • 3-methyl-2-acetylthiophene
    • 1-(3-Methyl-2-thienyl)ethanone
    • 1-(3-methylthiophen-2-yl)ethan-1-one
    • 1-(3-Methyl-2-thienyl)ethan-1-one
    • 2KD6HNJ9VW
    • Thiophene, 2-acetyl-3-methyl
    • EINECS 237-179-1
    • 1-(3-Methyl-thiophen-2-yl)-ethanone
    • NSC-170616
    • DTXSID90159930
    • NSC 170616
    • 1-(3-METHYLTHIEN-2-YL)ETHANONE
    • 3-METHYL-2-THIENYL METHYL KETONE
    • KETONE, METHYL 3-METHYL-2-THIENYL
    • MFCD00005443
    • NSC170616
    • acetyl-3-methylthiophene
    • UNII-2KD6HNJ9VW
    • SCHEMBL10442
    • BIDD:GT0036
    • DTXCID7082421
    • LCZC00009
    • CHEBI:173592
    • 2-Acetyl-3-methylthiophene, 98%
    • 1-(3-Methyl-2-thienyl)-Ethanone
    • GEO-00035
    • AKOS009159133
    • 1-(3-Methyl-2-thienyl)ethanone, 9CI
    • Methyl 3-methyl-2-thienyl ketone, 8CI
    • AS-61576
    • DB-042354
    • CS-0169571
    • NS00021626
    • EN300-75824
    • G67990
    • 3-Methyl-2-acetyl thiophene2-Acetyl-3-methylthiophene
    • Z837063696
    • 237-179-1

  • Applications

    3-Methyl-2-acetylthiophene (CAS 13679-72-6) is primarily used as an intermediate in the synthesis of fragrance and flavor compounds, serving as a fragrance component or odorant precursor in perfumery and flavor applications. In cosmetics and personal care, it may serve as a fragrance ingredient; in household products and cleaning formulations, it may be employed to impart aroma notes. In industrial manufacturing, it acts as an intermediate for preparing more complex thiophene-containing compounds. It may also be used as a building block for thiophene-based polymers and related materials in coatings and functional plastics. In research and development, it is often evaluated as a starting material for thiophene-based polymers and other functional materials, including potential applications in electronics and organic electronics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 397.04
    methanol 523.61
    isopropanol 290.1
    water 12.09
    ethyl acetate 507.64
    n-propanol 332.27
    acetone 671.31
    n-butanol 294.35
    acetonitrile 555.15
    DMF 1093.68
    toluene 436.27
    isobutanol 229.89
    1,4-dioxane 1368.61
    methyl acetate 507.71
    THF 1489.24
    2-butanone 472.07
    n-pentanol 221.08
    sec-butanol 247.77
    n-hexane 81.23
    ethylene glycol 171.42
    NMP 1122.28
    cyclohexane 148.75
    DMSO 736.63
    n-butyl acetate 244.13
    n-octanol 135.46
    chloroform 1160.03
    n-propyl acetate 245.53
    acetic acid 468.38
    dichloromethane 1014.5
    cyclohexanone 822.16
    propylene glycol 139.55
    isopropyl acetate 303.6
    DMAc 622.29
    2-ethoxyethanol 486.53
    isopentanol 241.64
    n-heptane 58.2
    ethyl formate 315.86
    1,2-dichloroethane 638.06
    n-hexanol 257.81
    2-methoxyethanol 825.63
    isobutyl acetate 163.63
    tetrachloromethane 257.74
    n-pentyl acetate 192.04
    transcutol 1043.24
    n-heptanol 121.31
    ethylbenzene 168.84
    MIBK 290.51
    2-propoxyethanol 545.44
    tert-butanol 370.08
    MTBE 339.96
    2-butoxyethanol 261.63
    propionic acid 305.17
    o-xylene 214.69
    formic acid 269.48
    diethyl ether 557.36
    m-xylene 264.61
    p-xylene 184.87
    chlorobenzene 468.45
    dimethyl carbonate 281.73
    n-octane 23.83
    formamide 464.01
    cyclopentanone 943.35
    2-pentanone 454.56
    anisole 431.68
    cyclopentyl methyl ether 734.5
    gamma-butyrolactone 1024.56
    1-methoxy-2-propanol 590.03
    pyridine 803.8
    3-pentanone 360.82
    furfural 858.3
    n-dodecane 19.87
    diethylene glycol 485.23
    diisopropyl ether 162.46
    tert-amyl alcohol 273.08
    acetylacetone 600.34
    n-hexadecane 23.11
    acetophenone 315.05
    methyl propionate 423.11
    isopentyl acetate 214.8
    trichloroethylene 1112.42
    n-nonanol 125.86
    cyclohexanol 383.56
    benzyl alcohol 284.7
    2-ethylhexanol 149.01
    isooctanol 102.09
    dipropyl ether 228.24
    1,2-dichlorobenzene 382.5
    ethyl lactate 143.78
    propylene carbonate 425.45
    n-methylformamide 553.26
    2-pentanol 222.33
    n-pentane 77.26
    1-propoxy-2-propanol 326.51
    1-methoxy-2-propyl acetate 337.75
    2-(2-methoxypropoxy) propanol 272.58
    mesitylene 165.77
    ε-caprolactone 626.83
    p-cymene 96.49
    epichlorohydrin 1037.21
    1,1,1-trichloroethane 700.12
    2-aminoethanol 260.44
    morpholine-4-carbaldehyde 1189.17
    sulfolane 1012.92
    2,2,4-trimethylpentane 35.27
    2-methyltetrahydrofuran 956.54
    n-hexyl acetate 283.16
    isooctane 31.45
    2-(2-butoxyethoxy)ethanol 388.12
    sec-butyl acetate 187.25
    tert-butyl acetate 346.84
    decalin 62.39
    glycerin 281.03
    diglyme 704.06
    acrylic acid 319.52
    isopropyl myristate 131.31
    n-butyric acid 372.68
    acetyl acetate 342.99
    di(2-ethylhexyl) phthalate 117.49
    ethyl propionate 262.72
    nitromethane 1014.74
    1,2-diethoxyethane 364.9
    benzonitrile 378.01
    trioctyl phosphate 87.5
    1-bromopropane 372.7
    gamma-valerolactone 1224.36
    n-decanol 95.92
    triethyl phosphate 131.1
    4-methyl-2-pentanol 139.55
    propionitrile 374.12
    vinylene carbonate 439.74
    1,1,2-trichlorotrifluoroethane 559.21
    DMS 292.89
    cumene 109.29
    2-octanol 95.0
    2-hexanone 267.87
    octyl acetate 154.44
    limonene 148.41
    1,2-dimethoxyethane 717.86
    ethyl orthosilicate 129.69
    tributyl phosphate 110.89
    diacetone alcohol 374.76
    N,N-dimethylaniline 264.06
    acrylonitrile 464.32
    aniline 413.98
    1,3-propanediol 352.16
    bromobenzene 482.58
    dibromomethane 661.4
    1,1,2,2-tetrachloroethane 738.04
    2-methyl-cyclohexyl acetate 193.04
    tetrabutyl urea 148.19
    diisobutyl methanol 98.27
    2-phenylethanol 272.15
    styrene 236.65
    dioctyl adipate 173.9
    dimethyl sulfate 404.26
    ethyl butyrate 206.85
    methyl lactate 239.26
    butyl lactate 143.09
    diethyl carbonate 146.96
    propanediol butyl ether 211.28
    triethyl orthoformate 162.13
    p-tert-butyltoluene 97.38
    methyl 4-tert-butylbenzoate 267.54
    morpholine 1231.0
    tert-butylamine 250.81
    n-dodecanol 76.72
    dimethoxymethane 794.38
    ethylene carbonate 375.58
    cyrene 327.66
    2-ethoxyethyl acetate 293.61
    2-ethylhexyl acetate 181.12
    1,2,4-trichlorobenzene 440.74
    4-methylpyridine 743.51
    dibutyl ether 185.1
    2,6-dimethyl-4-heptanol 98.27
    DEF 522.1
    dimethyl isosorbide 515.87
    tetrachloroethylene 517.86
    eugenol 278.17
    triacetin 276.09
    span 80 240.18
    1,4-butanediol 164.04
    1,1-dichloroethane 649.64
    2-methyl-1-pentanol 197.69
    methyl formate 463.86
    2-methyl-1-butanol 228.37
    n-decane 31.4
    butyronitrile 345.81
    3,7-dimethyl-1-octanol 134.8
    1-chlorooctane 112.85
    1-chlorotetradecane 53.52
    n-nonane 30.53
    undecane 24.26
    tert-butylcyclohexane 54.5
    cyclooctane 51.88
    cyclopentanol 422.15
    tetrahydropyran 973.01
    tert-amyl methyl ether 277.95
    2,5,8-trioxanonane 515.33
    1-hexene 177.71
    2-isopropoxyethanol 313.65
    2,2,2-trifluoroethanol 245.69
    methyl butyrate 295.72

    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