2-(But-1-en-1-yl)-3-methylthiophene

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  • Identifiers

    CAS number
    103527-75-9

    Molecular formula
    C9H12S

    SMILES
    CCC=CC1=C(C=CS1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 49.87%
    Meaty 42.9%
    Spicy 38.49%
    Fruity 37.08%
    Green 36.78%
    Sulfurous 34.23%
    Floral 32.91%
    Onion 32.73%
    Nutty 32.03%
    Fatty 30.26%

     

    Flavor
    Green 72.68%
    Nutty 44.69%
    Herbal 37.43%
    Spicy 35.79%
    Vegetable 34.67%
    Woody 28.7%
    Earthy 28.57%
    Meaty 28.11%
    Fatty 27.22%
    Roasted 25.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.68 (neutral)

    Molecular weight
    152.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 67.91 ˚C est.

  • Synonyms

    • 103527-75-9
    • 2-(But-1-en-1-yl)-3-methylthiophene
    • DTXSID90698995
    • RefChem:253392
    • DTXCID30649744
    • SCHEMBL27798233
    • SCHEMBL28582971
    • 103527-75-9

  • Applications

    2-(But-1-en-1-yl)-3-methylthiophene is primarily used as an organic synthesis intermediate, particularly for thiophene-based compounds. In industry it serves as a precursor to conjugated monomers for polymeric materials used in electronics and optoelectronics, such as polythiophene-type systems and related architectures. It can also function as a building block in coatings and inks formulations to enable adhesive performance and UV-curing characteristics. Additionally, it may be converted into thiophene derivatives employed in pharmaceutical, agrochemical, and broader industrial chemicals, including adhesives and binders, depending on local regulations and formulation constraints. (Chemical name: 2-(But-1-en-1-yl)-3-methylthiophene; CAS number: 103527-75-9).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 109.79
    methanol 39.63
    isopropanol 127.7
    water 0.04
    ethyl acetate 309.31
    n-propanol 130.27
    acetone 405.15
    n-butanol 156.14
    acetonitrile 165.16
    DMF 434.33
    toluene 538.23
    isobutanol 129.51
    1,4-dioxane 598.66
    methyl acetate 310.4
    THF 862.83
    2-butanone 487.58
    n-pentanol 133.1
    sec-butanol 164.58
    n-hexane 101.78
    ethylene glycol 17.28
    NMP 426.87
    cyclohexane 224.85
    DMSO 379.73
    n-butyl acetate 543.9
    n-octanol 184.92
    chloroform 853.7
    n-propyl acetate 244.84
    acetic acid 75.21
    dichloromethane 843.04
    cyclohexanone 671.81
    propylene glycol 41.36
    isopropyl acetate 216.25
    DMAc 419.57
    2-ethoxyethanol 137.34
    isopentanol 156.07
    n-heptane 194.71
    ethyl formate 140.48
    1,2-dichloroethane 542.26
    n-hexanol 307.13
    2-methoxyethanol 147.94
    isobutyl acetate 204.7
    tetrachloromethane 213.05
    n-pentyl acetate 262.19
    transcutol 547.93
    n-heptanol 149.5
    ethylbenzene 260.55
    MIBK 228.83
    2-propoxyethanol 292.83
    tert-butanol 212.13
    MTBE 355.88
    2-butoxyethanol 170.4
    propionic acid 95.89
    o-xylene 286.52
    formic acid 6.75
    diethyl ether 344.23
    m-xylene 306.68
    p-xylene 325.25
    chlorobenzene 450.51
    dimethyl carbonate 108.04
    n-octane 78.31
    formamide 22.28
    cyclopentanone 667.87
    2-pentanone 360.45
    anisole 350.17
    cyclopentyl methyl ether 435.04
    gamma-butyrolactone 439.64
    1-methoxy-2-propanol 174.01
    pyridine 603.83
    3-pentanone 336.53
    furfural 339.43
    n-dodecane 62.45
    diethylene glycol 123.6
    diisopropyl ether 146.77
    tert-amyl alcohol 218.61
    acetylacetone 357.23
    n-hexadecane 72.72
    acetophenone 306.5
    methyl propionate 244.04
    isopentyl acetate 406.86
    trichloroethylene 910.19
    n-nonanol 171.02
    cyclohexanol 262.0
    benzyl alcohol 196.77
    2-ethylhexanol 268.24
    isooctanol 132.73
    dipropyl ether 401.79
    1,2-dichlorobenzene 372.29
    ethyl lactate 88.72
    propylene carbonate 283.82
    n-methylformamide 92.91
    2-pentanol 146.52
    n-pentane 95.01
    1-propoxy-2-propanol 276.25
    1-methoxy-2-propyl acetate 345.85
    2-(2-methoxypropoxy) propanol 243.68
    mesitylene 213.98
    ε-caprolactone 431.79
    p-cymene 229.13
    epichlorohydrin 559.5
    1,1,1-trichloroethane 625.27
    2-aminoethanol 39.25
    morpholine-4-carbaldehyde 423.41
    sulfolane 512.8
    2,2,4-trimethylpentane 62.97
    2-methyltetrahydrofuran 668.21
    n-hexyl acetate 346.92
    isooctane 55.76
    2-(2-butoxyethoxy)ethanol 282.44
    sec-butyl acetate 195.09
    tert-butyl acetate 273.8
    decalin 116.71
    glycerin 47.34
    diglyme 496.3
    acrylic acid 70.79
    isopropyl myristate 202.97
    n-butyric acid 161.37
    acetyl acetate 185.5
    di(2-ethylhexyl) phthalate 159.72
    ethyl propionate 200.14
    nitromethane 154.67
    1,2-diethoxyethane 445.64
    benzonitrile 309.47
    trioctyl phosphate 117.65
    1-bromopropane 446.1
    gamma-valerolactone 519.02
    n-decanol 145.91
    triethyl phosphate 143.41
    4-methyl-2-pentanol 102.49
    propionitrile 194.66
    vinylene carbonate 247.41
    1,1,2-trichlorotrifluoroethane 230.39
    DMS 232.03
    cumene 175.89
    2-octanol 136.05
    2-hexanone 312.93
    octyl acetate 221.52
    limonene 338.88
    1,2-dimethoxyethane 405.02
    ethyl orthosilicate 147.32
    tributyl phosphate 137.5
    diacetone alcohol 225.81
    N,N-dimethylaniline 266.7
    acrylonitrile 177.02
    aniline 272.76
    1,3-propanediol 69.19
    bromobenzene 619.12
    dibromomethane 677.84
    1,1,2,2-tetrachloroethane 667.75
    2-methyl-cyclohexyl acetate 291.08
    tetrabutyl urea 209.06
    diisobutyl methanol 179.88
    2-phenylethanol 271.72
    styrene 331.23
    dioctyl adipate 234.89
    dimethyl sulfate 165.0
    ethyl butyrate 331.96
    methyl lactate 82.51
    butyl lactate 143.14
    diethyl carbonate 192.2
    propanediol butyl ether 155.83
    triethyl orthoformate 218.6
    p-tert-butyltoluene 230.41
    methyl 4-tert-butylbenzoate 258.28
    morpholine 557.68
    tert-butylamine 174.51
    n-dodecanol 130.02
    dimethoxymethane 280.05
    ethylene carbonate 212.61
    cyrene 226.47
    2-ethoxyethyl acetate 308.32
    2-ethylhexyl acetate 389.61
    1,2,4-trichlorobenzene 421.63
    4-methylpyridine 606.25
    dibutyl ether 315.51
    2,6-dimethyl-4-heptanol 179.88
    DEF 326.69
    dimethyl isosorbide 448.29
    tetrachloroethylene 414.53
    eugenol 226.43
    triacetin 257.43
    span 80 233.67
    1,4-butanediol 45.28
    1,1-dichloroethane 562.06
    2-methyl-1-pentanol 147.96
    methyl formate 84.0
    2-methyl-1-butanol 161.06
    n-decane 92.46
    butyronitrile 239.42
    3,7-dimethyl-1-octanol 202.64
    1-chlorooctane 223.83
    1-chlorotetradecane 120.69
    n-nonane 97.66
    undecane 74.64
    tert-butylcyclohexane 102.01
    cyclooctane 110.11
    cyclopentanol 223.95
    tetrahydropyran 729.5
    tert-amyl methyl ether 285.52
    2,5,8-trioxanonane 396.76
    1-hexene 257.83
    2-isopropoxyethanol 148.34
    2,2,2-trifluoroethanol 29.29
    methyl butyrate 258.35

    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