Thiophene, 2-(1-methylethyl)-

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  • Identifiers

    CAS number
    4095-22-1

    Molecular formula
    C7H10S

    SMILES
    CC(C)C1=CC=CS1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 70.37%
    Sulfurous 46.02%
    Fruity 45.41%
    Vegetable 41.45%
    Roasted 40.79%
    Burnt 39.95%
    Onion 37.08%
    Earthy 37.0%
    Alliaceous 33.96%
    Meaty 32.66%

     

    Flavor
    Green 72.84%
    Vegetable 36.14%
    Earthy 33.65%
    Herbal 29.32%
    Spicy 28.25%
    Meaty 26.83%
    Tropical 26.69%
    Nutty 26.53%
    Pepper 25.3%
    Metallic 24.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.43 (neutral)

    Molecular weight
    126.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    153°C

    Flash point

    • 33.1 ˚C est.

  • Synonyms

    • 2-(propan-2-yl)thiophene
    • Thiophene, 2-(1-methylethyl)-
    • 4095-22-1
    • DTXSID00193946
    • RefChem:897887
    • DTXCID40116437
    • 999-872-1
    • 2-Isopropylthiophene
    • Thiophene, 2-isopropyl-
    • 2-propan-2-ylthiophene
    • SCHEMBL79717
    • SCHEMBL94536
    • 2-(1-Methylethyl)-thiophene
    • SCHEMBL127950
    • SCHEMBL131449
    • SCHEMBL723439
    • SCHEMBL7875499
    • SCHEMBL11329381
    • EAA09522
    • AKOS006373922
    • DB-354988
    • CS-0223189
    • NS00047602
    • EN300-114289
    • Z1198727220
    • 4095-22-1

  • Applications

    Thiophene, 2-(1-methylethyl)- (CAS 4095-22-1) is used as a synthetic building block in fragrance chemistry, contributing sulfur-containing odor notes for perfumery and flavor formulations; it also serves as an intermediate in the synthesis of pharmaceutical and agrochemical scaffolds. In materials science, the isopropyl-substituted thiophene can act as a monomer or co-monomer for polythiophene-based polymers, supporting applications in organic electronics and related sensing materials. Additionally, it may be employed as a reactive precursor in specialty coatings and inks. Its use is governed by formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 241.05
    methanol 181.42
    isopropanol 152.92
    water 0.15
    ethyl acetate 463.21
    n-propanol 198.28
    acetone 565.48
    n-butanol 239.76
    acetonitrile 275.7
    DMF 312.93
    toluene 380.91
    isobutanol 144.78
    1,4-dioxane 945.27
    methyl acetate 353.11
    THF 1386.92
    2-butanone 465.9
    n-pentanol 181.46
    sec-butanol 157.22
    n-hexane 122.25
    ethylene glycol 23.27
    NMP 559.26
    cyclohexane 211.24
    DMSO 358.08
    n-butyl acetate 701.38
    n-octanol 135.58
    chloroform 906.13
    n-propyl acetate 315.55
    acetic acid 172.7
    dichloromethane 786.79
    cyclohexanone 839.69
    propylene glycol 37.02
    isopropyl acetate 299.49
    DMAc 299.77
    2-ethoxyethanol 207.27
    isopentanol 200.65
    n-heptane 164.51
    ethyl formate 209.27
    1,2-dichloroethane 554.62
    n-hexanol 389.67
    2-methoxyethanol 282.62
    isobutyl acetate 240.56
    tetrachloromethane 234.99
    n-pentyl acetate 273.8
    transcutol 794.57
    n-heptanol 148.68
    ethylbenzene 143.32
    MIBK 289.14
    2-propoxyethanol 483.97
    tert-butanol 218.37
    MTBE 388.36
    2-butoxyethanol 231.31
    propionic acid 137.13
    o-xylene 179.56
    formic acid 31.58
    diethyl ether 626.53
    m-xylene 222.47
    p-xylene 178.98
    chlorobenzene 440.81
    dimethyl carbonate 111.22
    n-octane 51.0
    formamide 59.69
    cyclopentanone 860.56
    2-pentanone 481.99
    anisole 298.92
    cyclopentyl methyl ether 663.73
    gamma-butyrolactone 679.3
    1-methoxy-2-propanol 223.75
    pyridine 648.11
    3-pentanone 358.15
    furfural 548.98
    n-dodecane 30.88
    diethylene glycol 204.99
    diisopropyl ether 207.81
    tert-amyl alcohol 188.85
    acetylacetone 430.48
    n-hexadecane 36.45
    acetophenone 248.13
    methyl propionate 279.5
    isopentyl acetate 535.02
    trichloroethylene 906.0
    n-nonanol 132.65
    cyclohexanol 278.91
    benzyl alcohol 176.31
    2-ethylhexanol 278.97
    isooctanol 129.57
    dipropyl ether 537.32
    1,2-dichlorobenzene 358.46
    ethyl lactate 88.76
    propylene carbonate 370.4
    n-methylformamide 135.11
    2-pentanol 167.98
    n-pentane 102.61
    1-propoxy-2-propanol 377.21
    1-methoxy-2-propyl acetate 463.93
    2-(2-methoxypropoxy) propanol 248.39
    mesitylene 154.59
    ε-caprolactone 597.41
    p-cymene 161.21
    epichlorohydrin 754.42
    1,1,1-trichloroethane 616.04
    2-aminoethanol 54.28
    morpholine-4-carbaldehyde 591.8
    sulfolane 670.96
    2,2,4-trimethylpentane 53.09
    2-methyltetrahydrofuran 984.56
    n-hexyl acetate 331.85
    isooctane 51.44
    2-(2-butoxyethoxy)ethanol 324.56
    sec-butyl acetate 218.06
    tert-butyl acetate 359.7
    decalin 87.34
    glycerin 54.64
    diglyme 595.98
    acrylic acid 105.66
    isopropyl myristate 172.97
    n-butyric acid 279.63
    acetyl acetate 266.27
    di(2-ethylhexyl) phthalate 133.51
    ethyl propionate 229.56
    nitromethane 319.63
    1,2-diethoxyethane 614.79
    benzonitrile 297.31
    trioctyl phosphate 99.21
    1-bromopropane 439.74
    gamma-valerolactone 840.83
    n-decanol 105.66
    triethyl phosphate 149.59
    4-methyl-2-pentanol 119.29
    propionitrile 230.42
    vinylene carbonate 319.96
    1,1,2-trichlorotrifluoroethane 316.56
    DMS 225.12
    cumene 107.24
    2-octanol 103.09
    2-hexanone 376.33
    octyl acetate 193.6
    limonene 279.45
    1,2-dimethoxyethane 484.64
    ethyl orthosilicate 155.81
    tributyl phosphate 128.26
    diacetone alcohol 276.97
    N,N-dimethylaniline 184.26
    acrylonitrile 208.92
    aniline 284.08
    1,3-propanediol 111.44
    bromobenzene 514.1
    dibromomethane 621.7
    1,1,2,2-tetrachloroethane 635.62
    2-methyl-cyclohexyl acetate 298.02
    tetrabutyl urea 164.64
    diisobutyl methanol 169.23
    2-phenylethanol 278.22
    styrene 201.29
    dioctyl adipate 195.93
    dimethyl sulfate 155.22
    ethyl butyrate 396.01
    methyl lactate 88.92
    butyl lactate 146.98
    diethyl carbonate 212.63
    propanediol butyl ether 144.57
    triethyl orthoformate 264.16
    p-tert-butyltoluene 164.31
    methyl 4-tert-butylbenzoate 221.94
    morpholine 823.44
    tert-butylamine 173.28
    n-dodecanol 89.09
    dimethoxymethane 359.47
    ethylene carbonate 302.29
    cyrene 238.13
    2-ethoxyethyl acetate 371.66
    2-ethylhexyl acetate 483.39
    1,2,4-trichlorobenzene 402.46
    4-methylpyridine 619.82
    dibutyl ether 318.46
    2,6-dimethyl-4-heptanol 169.23
    DEF 396.43
    dimethyl isosorbide 514.33
    tetrachloroethylene 440.31
    eugenol 206.18
    triacetin 244.64
    span 80 227.02
    1,4-butanediol 52.36
    1,1-dichloroethane 575.21
    2-methyl-1-pentanol 177.97
    methyl formate 119.49
    2-methyl-1-butanol 183.39
    n-decane 52.49
    butyronitrile 323.69
    3,7-dimethyl-1-octanol 167.29
    1-chlorooctane 163.12
    1-chlorotetradecane 77.45
    n-nonane 54.89
    undecane 38.01
    tert-butylcyclohexane 79.47
    cyclooctane 89.86
    cyclopentanol 258.77
    tetrahydropyran 995.84
    tert-amyl methyl ether 291.55
    2,5,8-trioxanonane 435.8
    1-hexene 277.09
    2-isopropoxyethanol 186.04
    2,2,2-trifluoroethanol 59.64
    methyl butyrate 291.54

    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