2,3-Dihydro-2-methylthiophene

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  • Identifiers

    CAS number
    129763-90-2

    Molecular formula
    C5H8S

    SMILES
    CC1CC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 70.3%
    Onion 52.55%
    Garlic 47.91%
    Alliaceous 46.99%
    Meaty 41.41%
    Roasted 34.14%
    Savory 30.36%
    Cooked 27.1%
    Vegetable 26.46%
    Pungent 24.85%

     

    Flavor
    Sulfurous 40.14%
    Alliaceous 31.93%
    Roasted 29.79%
    Onion 27.52%
    Green 27.11%
    Garlic 25.99%
    Vegetable 25.41%
    Shrimp 23.54%
    Sulfur 23.24%
    Ammoniacal 22.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.24 (neutral)

    Molecular weight
    100.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    117°C

    Flash point

    • 24.09 ˚C est.

  • Synonyms

    • 2,3-Dihydro-2-methylthiophene
    • 2-methyl-2,3-dihydrothiophene
    • 129763-90-2
    • RefChem:81687
    • dihydromethylthiophene
    • SCHEMBL257408
    • SCHEMBL410182
    • SCHEMBL3883093
    • MFAXBTKOLOJEHX-UHFFFAOYSA-N
    • DTXSID701308416
    • 4,5-dehydro-2-methylthiacyclopentane
    • 129763-90-2

  • Applications

    2,3-Dihydro-2-methylthiophene (CAS 129763-90-2) is primarily used as an organic synthesis intermediate, providing a heterocyclic building block for thiophene-based compounds in fine chemical and pharmaceutical development. It may serve as a precursor to more complex drug candidates and to functionalized monomers in specialty polymers and coatings. In fragrance and flavor chemistry, it may be evaluated as a precursor or fragment relevant to aroma formulations. In coatings, inks, and related industries, it can act as a reactive intermediate to introduce sulfur-containing motifs. In electronics and materials science, it can be considered a potential precursor for thiophene-based materials used in organic electronic applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 390.82
    methanol 241.07
    isopropanol 293.66
    water 1.28
    ethyl acetate 681.22
    n-propanol 363.9
    acetone 533.07
    n-butanol 406.33
    acetonitrile 435.4
    DMF 332.91
    toluene 427.12
    isobutanol 254.74
    1,4-dioxane 854.97
    methyl acetate 509.18
    THF 979.88
    2-butanone 550.49
    n-pentanol 279.45
    sec-butanol 345.43
    n-hexane 79.47
    ethylene glycol 93.05
    NMP 385.36
    cyclohexane 148.37
    DMSO 367.66
    n-butyl acetate 699.84
    n-octanol 238.64
    chloroform 1345.68
    n-propyl acetate 349.94
    acetic acid 361.82
    dichloromethane 881.86
    cyclohexanone 627.02
    propylene glycol 179.76
    isopropyl acetate 381.76
    DMAc 390.79
    2-ethoxyethanol 396.85
    isopentanol 319.46
    n-heptane 143.61
    ethyl formate 308.65
    1,2-dichloroethane 499.31
    n-hexanol 494.54
    2-methoxyethanol 510.11
    isobutyl acetate 227.12
    tetrachloromethane 302.98
    n-pentyl acetate 320.1
    transcutol 1490.93
    n-heptanol 254.94
    ethylbenzene 162.92
    MIBK 315.92
    2-propoxyethanol 651.16
    tert-butanol 351.97
    MTBE 420.68
    2-butoxyethanol 400.52
    propionic acid 340.83
    o-xylene 223.57
    formic acid 92.56
    diethyl ether 556.87
    m-xylene 271.03
    p-xylene 193.37
    chlorobenzene 449.22
    dimethyl carbonate 186.46
    n-octane 51.12
    formamide 145.25
    cyclopentanone 656.37
    2-pentanone 503.52
    anisole 372.54
    cyclopentyl methyl ether 518.84
    gamma-butyrolactone 623.48
    1-methoxy-2-propanol 471.79
    pyridine 726.67
    3-pentanone 388.78
    furfural 637.08
    n-dodecane 40.12
    diethylene glycol 420.51
    diisopropyl ether 215.29
    tert-amyl alcohol 349.69
    acetylacetone 492.45
    n-hexadecane 45.57
    acetophenone 297.15
    methyl propionate 415.63
    isopentyl acetate 487.51
    trichloroethylene 1021.44
    n-nonanol 216.79
    cyclohexanol 336.15
    benzyl alcohol 260.39
    2-ethylhexanol 345.85
    isooctanol 196.81
    dipropyl ether 473.59
    1,2-dichlorobenzene 362.3
    ethyl lactate 167.08
    propylene carbonate 442.08
    n-methylformamide 221.95
    2-pentanol 328.78
    n-pentane 108.77
    1-propoxy-2-propanol 581.29
    1-methoxy-2-propyl acetate 549.33
    2-(2-methoxypropoxy) propanol 371.93
    mesitylene 168.04
    ε-caprolactone 568.45
    p-cymene 183.02
    epichlorohydrin 688.64
    1,1,1-trichloroethane 681.32
    2-aminoethanol 190.95
    morpholine-4-carbaldehyde 565.76
    sulfolane 497.6
    2,2,4-trimethylpentane 64.08
    2-methyltetrahydrofuran 719.13
    n-hexyl acetate 370.81
    isooctane 58.86
    2-(2-butoxyethoxy)ethanol 535.0
    sec-butyl acetate 273.65
    tert-butyl acetate 402.03
    decalin 70.99
    glycerin 222.96
    diglyme 852.94
    acrylic acid 254.57
    isopropyl myristate 176.84
    n-butyric acid 531.29
    acetyl acetate 419.59
    di(2-ethylhexyl) phthalate 145.67
    ethyl propionate 306.16
    nitromethane 496.59
    1,2-diethoxyethane 666.37
    benzonitrile 365.39
    trioctyl phosphate 108.16
    1-bromopropane 442.64
    gamma-valerolactone 736.5
    n-decanol 170.03
    triethyl phosphate 167.08
    4-methyl-2-pentanol 203.76
    propionitrile 371.2
    vinylene carbonate 433.64
    1,1,2-trichlorotrifluoroethane 487.29
    DMS 266.67
    cumene 115.28
    2-octanol 165.57
    2-hexanone 343.26
    octyl acetate 219.72
    limonene 279.69
    1,2-dimethoxyethane 494.94
    ethyl orthosilicate 180.14
    tributyl phosphate 134.33
    diacetone alcohol 390.72
    N,N-dimethylaniline 202.7
    acrylonitrile 370.33
    aniline 429.85
    1,3-propanediol 282.89
    bromobenzene 493.57
    dibromomethane 656.1
    1,1,2,2-tetrachloroethane 777.47
    2-methyl-cyclohexyl acetate 272.11
    tetrabutyl urea 155.81
    diisobutyl methanol 203.3
    2-phenylethanol 355.96
    styrene 219.69
    dioctyl adipate 217.13
    dimethyl sulfate 204.53
    ethyl butyrate 465.88
    methyl lactate 198.82
    butyl lactate 230.61
    diethyl carbonate 293.26
    propanediol butyl ether 336.02
    triethyl orthoformate 337.22
    p-tert-butyltoluene 180.74
    methyl 4-tert-butylbenzoate 270.47
    morpholine 823.21
    tert-butylamine 253.06
    n-dodecanol 138.34
    dimethoxymethane 375.87
    ethylene carbonate 367.31
    cyrene 257.8
    2-ethoxyethyl acetate 453.33
    2-ethylhexyl acetate 420.34
    1,2,4-trichlorobenzene 436.78
    4-methylpyridine 593.43
    dibutyl ether 359.29
    2,6-dimethyl-4-heptanol 203.3
    DEF 411.72
    dimethyl isosorbide 491.0
    tetrachloroethylene 541.9
    eugenol 261.48
    triacetin 360.98
    span 80 340.8
    1,4-butanediol 132.67
    1,1-dichloroethane 634.21
    2-methyl-1-pentanol 251.66
    methyl formate 174.9
    2-methyl-1-butanol 307.41
    n-decane 69.05
    butyronitrile 439.79
    3,7-dimethyl-1-octanol 247.8
    1-chlorooctane 191.25
    1-chlorotetradecane 85.68
    n-nonane 71.3
    undecane 50.87
    tert-butylcyclohexane 62.85
    cyclooctane 73.83
    cyclopentanol 304.88
    tetrahydropyran 778.63
    tert-amyl methyl ether 331.08
    2,5,8-trioxanonane 584.96
    1-hexene 216.52
    2-isopropoxyethanol 328.96
    2,2,2-trifluoroethanol 160.62
    methyl butyrate 343.27

    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