1-(3-Methylthiophen-2-yl)propan-1-one

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  • Identifiers

    CAS number
    59303-03-6

    Molecular formula
    C8H10OS

    SMILES
    CCC(=O)C1=C(C=CS1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 62.69%
    Nutty 58.7%
    Meaty 47.72%
    Caramellic 42.43%
    Sweet 39.76%
    Coffee 35.88%
    Burnt 35.17%
    Floral 34.74%
    Cooked 30.85%
    Almond 30.33%

     

    Flavor
    Nutty 57.34%
    Roasted 44.31%
    Roast 42.48%
    Popcorn 35.27%
    Earthy 34.42%
    Burnt 33.74%
    Potato 32.56%
    Coffee 32.37%
    Caramel 30.56%
    Meaty 30.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.08 (neutral)

    Molecular weight
    154.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point

    • 78.4 ˚C est.

  • Synonyms

    • 1-(3-methylthiophen-2-yl)propan-1-one
    • 59303-03-6
    • NSC80388
    • 3-METHYL-2-PROPIONYLTHIOPHENE
    • 1-Propanone,1-(3-methyl-2-thienyl)-
    • SCHEMBL6129997
    • DTXSID00292120
    • NSC-80388
    • AKOS010867588
    • 59303-03-6

  • Applications

    1-(3-Methylthiophen-2-yl)propan-1-one (CAS 59303-03-6) is primarily used as a synthetic intermediate in organic synthesis. In perfumery and fragrance applications, it is typically evaluated as an aroma chemical building block that can contribute to distinctive thiophene-containing notes. It can serve as a precursor in pharmaceutical synthesis, providing an aryl ketone scaffold for further transformations. In polymers and materials science, it may be explored as a specialty precursor for aryl ketone-containing polymers or as a functional building block in coatings and inks formulations. It is also encountered in research and development as a route-development reagent and reference material, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 767.6
    methanol 1120.43
    isopropanol 590.7
    water 16.47
    ethyl acetate 981.7
    n-propanol 646.65
    acetone 1765.19
    n-butanol 609.13
    acetonitrile 1477.19
    DMF 2653.55
    toluene 829.2
    isobutanol 498.51
    1,4-dioxane 2252.03
    methyl acetate 1082.37
    THF 2196.07
    2-butanone 1188.08
    n-pentanol 454.4
    sec-butanol 514.0
    n-hexane 137.21
    ethylene glycol 336.32
    NMP 2419.09
    cyclohexane 204.97
    DMSO 1932.62
    n-butyl acetate 597.57
    n-octanol 387.97
    chloroform 3284.68
    n-propyl acetate 694.2
    acetic acid 900.72
    dichloromethane 3092.45
    cyclohexanone 2025.04
    propylene glycol 282.25
    isopropyl acetate 617.99
    DMAc 1409.26
    2-ethoxyethanol 874.02
    isopentanol 477.93
    n-heptane 84.58
    ethyl formate 720.12
    1,2-dichloroethane 2022.73
    n-hexanol 461.85
    2-methoxyethanol 1419.93
    isobutyl acetate 455.83
    tetrachloromethane 716.43
    n-pentyl acetate 568.46
    transcutol 1689.73
    n-heptanol 313.35
    ethylbenzene 446.68
    MIBK 646.13
    2-propoxyethanol 939.4
    tert-butanol 622.05
    MTBE 655.66
    2-butoxyethanol 587.66
    propionic acid 685.55
    o-xylene 468.12
    formic acid 364.93
    diethyl ether 931.33
    m-xylene 552.28
    p-xylene 553.88
    chlorobenzene 1299.75
    dimethyl carbonate 570.12
    n-octane 62.64
    formamide 662.27
    cyclopentanone 2302.76
    2-pentanone 1017.77
    anisole 900.32
    cyclopentyl methyl ether 1182.7
    gamma-butyrolactone 2405.99
    1-methoxy-2-propanol 1003.91
    pyridine 1803.52
    3-pentanone 826.51
    furfural 2027.24
    n-dodecane 54.29
    diethylene glycol 831.88
    diisopropyl ether 301.89
    tert-amyl alcohol 525.96
    acetylacetone 1322.4
    n-hexadecane 64.1
    acetophenone 814.1
    methyl propionate 877.44
    isopentyl acetate 515.53
    trichloroethylene 3677.17
    n-nonanol 321.24
    cyclohexanol 681.11
    benzyl alcohol 640.26
    2-ethylhexanol 303.89
    isooctanol 267.94
    dipropyl ether 381.99
    1,2-dichlorobenzene 1119.34
    ethyl lactate 348.74
    propylene carbonate 1056.92
    n-methylformamide 1260.48
    2-pentanol 417.69
    n-pentane 123.13
    1-propoxy-2-propanol 543.88
    1-methoxy-2-propyl acetate 616.28
    2-(2-methoxypropoxy) propanol 437.2
    mesitylene 393.75
    ε-caprolactone 1463.83
    p-cymene 235.43
    epichlorohydrin 2417.04
    1,1,1-trichloroethane 1841.78
    2-aminoethanol 472.49
    morpholine-4-carbaldehyde 2236.8
    sulfolane 2699.83
    2,2,4-trimethylpentane 73.88
    2-methyltetrahydrofuran 1520.87
    n-hexyl acetate 801.65
    isooctane 70.61
    2-(2-butoxyethoxy)ethanol 645.43
    sec-butyl acetate 455.56
    tert-butyl acetate 693.57
    decalin 137.7
    glycerin 480.54
    diglyme 1296.85
    acrylic acid 727.97
    isopropyl myristate 293.99
    n-butyric acid 832.61
    acetyl acetate 686.84
    di(2-ethylhexyl) phthalate 258.1
    ethyl propionate 622.14
    nitromethane 2168.14
    1,2-diethoxyethane 641.37
    benzonitrile 1121.05
    trioctyl phosphate 202.27
    1-bromopropane 948.44
    gamma-valerolactone 2631.05
    n-decanol 233.64
    triethyl phosphate 266.48
    4-methyl-2-pentanol 267.81
    propionitrile 987.56
    vinylene carbonate 1181.39
    1,1,2-trichlorotrifluoroethane 1251.24
    DMS 691.02
    cumene 299.37
    2-octanol 276.87
    2-hexanone 717.64
    octyl acetate 362.93
    limonene 322.71
    1,2-dimethoxyethane 1403.07
    ethyl orthosilicate 253.43
    tributyl phosphate 237.85
    diacetone alcohol 697.27
    N,N-dimethylaniline 577.33
    acrylonitrile 1368.39
    aniline 824.74
    1,3-propanediol 663.92
    bromobenzene 1409.33
    dibromomethane 1889.39
    1,1,2,2-tetrachloroethane 2397.84
    2-methyl-cyclohexyl acetate 396.67
    tetrabutyl urea 341.39
    diisobutyl methanol 199.44
    2-phenylethanol 550.7
    styrene 611.14
    dioctyl adipate 348.99
    dimethyl sulfate 975.56
    ethyl butyrate 451.52
    methyl lactate 463.2
    butyl lactate 377.68
    diethyl carbonate 325.87
    propanediol butyl ether 545.7
    triethyl orthoformate 330.84
    p-tert-butyltoluene 237.87
    methyl 4-tert-butylbenzoate 582.0
    morpholine 2009.73
    tert-butylamine 422.02
    n-dodecanol 179.33
    dimethoxymethane 1422.72
    ethylene carbonate 951.54
    cyrene 570.61
    2-ethoxyethyl acetate 699.58
    2-ethylhexyl acetate 435.94
    1,2,4-trichlorobenzene 1267.89
    4-methylpyridine 1859.33
    dibutyl ether 410.07
    2,6-dimethyl-4-heptanol 199.44
    DEF 1164.02
    dimethyl isosorbide 825.18
    tetrachloroethylene 1745.37
    eugenol 634.09
    triacetin 608.31
    span 80 433.73
    1,4-butanediol 337.31
    1,1-dichloroethane 1816.46
    2-methyl-1-pentanol 397.49
    methyl formate 1086.55
    2-methyl-1-butanol 471.02
    n-decane 86.67
    butyronitrile 937.05
    3,7-dimethyl-1-octanol 294.92
    1-chlorooctane 344.66
    1-chlorotetradecane 143.95
    n-nonane 88.58
    undecane 66.64
    tert-butylcyclohexane 131.62
    cyclooctane 91.91
    cyclopentanol 775.86
    tetrahydropyran 1527.77
    tert-amyl methyl ether 513.32
    2,5,8-trioxanonane 774.79
    1-hexene 380.44
    2-isopropoxyethanol 587.57
    2,2,2-trifluoroethanol 449.98
    methyl butyrate 804.96

    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