3-Methyl-2-cyclopentene-1-thione

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  • Identifiers

    CAS number
    30221-52-4

    Molecular formula
    C6H8S

    SMILES
    CC1=CC(=S)CC1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.62%
    Roasted 48.68%
    Sulfurous 42.64%
    Meaty 42.17%
    Burnt 38.88%
    Nutty 31.99%
    Mint 29.4%
    Caramellic 27.96%
    Cooked 27.94%
    Savory 26.72%

     

    Flavor
    Fruity 45.59%
    Phenolic 42.19%
    Cherry 33.79%
    Fatty 33.09%
    Minty 32.41%
    Spice 29.9%
    Woody 29.77%
    Caramel 28.32%
    Spicy 27.26%
    Sweet 27.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    9.92 (weak base)

    Molecular weight
    112.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    249°C

    Flash point

    • 34.75 ˚C est.

  • Synonyms

    • 3-Methyl-2-cyclopentene-1-thione
    • RefChem:1068195
    • 30221-52-4
    • 3-Methylcyclopent-2-ene-1-thione
    • 3-methyl-2-cyclopentene-1-thion
    • DTXSID60558052
    • JBWUENDATZQNBX-UHFFFAOYSA-N
    • 30221-52-4

  • Applications

    3-Methyl-2-cyclopentene-1-thione (CAS 30221-52-4) is a thione located at the 1-position of a cyclopentene ring and is primarily used as an intermediate in organic synthesis, particularly for sulfur-containing compounds and related cyclopentene-based building blocks. In the fragrance industry, it may serve as an odorant precursor or intermediate for aroma materials; in polymers, coatings, and advanced materials, it is considered as a precursor for sulfur-containing additives and monomers that enable high-performance properties; in pharmaceutical and agricultural chemical development, it can function as a synthetic intermediate; and in research and development, it is commonly employed as a reagent or reference compound for organic reactions involving thiones and cyclopentene rings. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 203.76
    methanol 169.63
    isopropanol 187.88
    water 1.1
    ethyl acetate 327.62
    n-propanol 196.62
    acetone 404.16
    n-butanol 207.1
    acetonitrile 263.83
    DMF 297.91
    toluene 280.88
    isobutanol 152.51
    1,4-dioxane 627.01
    methyl acetate 306.49
    THF 572.15
    2-butanone 377.34
    n-pentanol 158.69
    sec-butanol 203.9
    n-hexane 69.74
    ethylene glycol 74.06
    NMP 354.37
    cyclohexane 111.93
    DMSO 264.18
    n-butyl acetate 256.55
    n-octanol 178.15
    chloroform 555.91
    n-propyl acetate 177.34
    acetic acid 202.39
    dichloromethane 394.78
    cyclohexanone 402.01
    propylene glycol 114.65
    isopropyl acetate 212.5
    DMAc 350.34
    2-ethoxyethanol 233.84
    isopentanol 179.84
    n-heptane 96.41
    ethyl formate 138.06
    1,2-dichloroethane 251.34
    n-hexanol 299.58
    2-methoxyethanol 311.73
    isobutyl acetate 139.72
    tetrachloromethane 137.35
    n-pentyl acetate 171.03
    transcutol 848.03
    n-heptanol 158.95
    ethylbenzene 131.01
    MIBK 210.21
    2-propoxyethanol 402.29
    tert-butanol 241.44
    MTBE 285.17
    2-butoxyethanol 248.11
    propionic acid 166.1
    o-xylene 172.87
    formic acid 54.8
    diethyl ether 340.97
    m-xylene 197.92
    p-xylene 159.84
    chlorobenzene 248.59
    dimethyl carbonate 134.29
    n-octane 38.1
    formamide 80.74
    cyclopentanone 426.52
    2-pentanone 311.19
    anisole 261.41
    cyclopentyl methyl ether 339.69
    gamma-butyrolactone 357.28
    1-methoxy-2-propanol 315.78
    pyridine 361.81
    3-pentanone 278.64
    furfural 328.72
    n-dodecane 36.26
    diethylene glycol 277.46
    diisopropyl ether 146.03
    tert-amyl alcohol 222.36
    acetylacetone 348.18
    n-hexadecane 40.74
    acetophenone 217.34
    methyl propionate 243.3
    isopentyl acetate 234.14
    trichloroethylene 472.74
    n-nonanol 163.92
    cyclohexanol 224.66
    benzyl alcohol 172.95
    2-ethylhexanol 194.55
    isooctanol 128.65
    dipropyl ether 250.62
    1,2-dichlorobenzene 220.84
    ethyl lactate 104.87
    propylene carbonate 229.16
    n-methylformamide 132.26
    2-pentanol 184.8
    n-pentane 77.42
    1-propoxy-2-propanol 329.17
    1-methoxy-2-propyl acetate 301.59
    2-(2-methoxypropoxy) propanol 267.02
    mesitylene 134.46
    ε-caprolactone 313.87
    p-cymene 115.51
    epichlorohydrin 390.41
    1,1,1-trichloroethane 348.99
    2-aminoethanol 122.6
    morpholine-4-carbaldehyde 426.75
    sulfolane 358.45
    2,2,4-trimethylpentane 50.89
    2-methyltetrahydrofuran 447.31
    n-hexyl acetate 266.62
    isooctane 43.58
    2-(2-butoxyethoxy)ethanol 341.11
    sec-butyl acetate 154.44
    tert-butyl acetate 242.89
    decalin 65.4
    glycerin 152.38
    diglyme 511.69
    acrylic acid 149.42
    isopropyl myristate 134.61
    n-butyric acid 220.66
    acetyl acetate 245.6
    di(2-ethylhexyl) phthalate 115.42
    ethyl propionate 170.4
    nitromethane 310.5
    1,2-diethoxyethane 356.4
    benzonitrile 211.73
    trioctyl phosphate 86.89
    1-bromopropane 215.55
    gamma-valerolactone 461.84
    n-decanol 127.95
    triethyl phosphate 103.1
    4-methyl-2-pentanol 126.78
    propionitrile 194.63
    vinylene carbonate 202.09
    1,1,2-trichlorotrifluoroethane 311.85
    DMS 208.5
    cumene 97.82
    2-octanol 115.96
    2-hexanone 206.86
    octyl acetate 163.58
    limonene 173.02
    1,2-dimethoxyethane 351.58
    ethyl orthosilicate 108.79
    tributyl phosphate 98.0
    diacetone alcohol 266.05
    N,N-dimethylaniline 172.57
    acrylonitrile 201.16
    aniline 239.25
    1,3-propanediol 163.88
    bromobenzene 273.6
    dibromomethane 305.63
    1,1,2,2-tetrachloroethane 397.62
    2-methyl-cyclohexyl acetate 170.22
    tetrabutyl urea 119.74
    diisobutyl methanol 125.2
    2-phenylethanol 218.89
    styrene 160.88
    dioctyl adipate 155.91
    dimethyl sulfate 176.02
    ethyl butyrate 189.3
    methyl lactate 150.09
    butyl lactate 138.93
    diethyl carbonate 132.75
    propanediol butyl ether 239.29
    triethyl orthoformate 157.69
    p-tert-butyltoluene 125.18
    methyl 4-tert-butylbenzoate 215.9
    morpholine 525.65
    tert-butylamine 176.22
    n-dodecanol 106.09
    dimethoxymethane 281.38
    ethylene carbonate 180.37
    cyrene 209.45
    2-ethoxyethyl acetate 257.15
    2-ethylhexyl acetate 200.01
    1,2,4-trichlorobenzene 269.75
    4-methylpyridine 347.11
    dibutyl ether 194.88
    2,6-dimethyl-4-heptanol 125.2
    DEF 274.66
    dimethyl isosorbide 354.47
    tetrachloroethylene 260.93
    eugenol 194.92
    triacetin 262.64
    span 80 246.64
    1,4-butanediol 89.09
    1,1-dichloroethane 315.16
    2-methyl-1-pentanol 154.29
    methyl formate 111.56
    2-methyl-1-butanol 178.02
    n-decane 52.87
    butyronitrile 193.16
    3,7-dimethyl-1-octanol 173.64
    1-chlorooctane 136.0
    1-chlorotetradecane 75.82
    n-nonane 52.43
    undecane 42.43
    tert-butylcyclohexane 61.64
    cyclooctane 62.82
    cyclopentanol 215.35
    tetrahydropyran 461.58
    tert-amyl methyl ether 244.14
    2,5,8-trioxanonane 392.74
    1-hexene 140.46
    2-isopropoxyethanol 206.37
    2,2,2-trifluoroethanol 92.92
    methyl butyrate 185.54

    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