Dihydro-5-methyl-2(3H)-thiophenone

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  • Identifiers

    CAS number
    5650-74-8

    Molecular formula
    C5H8OS

    SMILES
    CC1CCC(=O)S1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 73.54%
    Meaty 50.75%
    Onion 43.89%
    Roasted 43.66%
    Garlic 38.18%
    Alliaceous 37.87%
    Burnt 36.13%
    Tropical 35.14%
    Fruity 34.43%
    Savory 32.89%

     

    Flavor
    Green 45.77%
    Onion 39.61%
    Fruity 38.98%
    Sulfurous 37.31%
    Vegetable 36.95%
    Garlic 36.45%
    Roasted 34.55%
    Sulfur 33.53%
    Meaty 32.66%
    Sulfury 30.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.89 (neutral)

    Molecular weight
    116.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 67.64 ˚C est.

  • Synonyms

    • 5-methylthiolan-2-one
    • Dihydro-5-methyl-2(3H)-thiophenone
    • 5650-74-8
    • RefChem:133703
    • 5-Methyltetrahydrothiophen-2-one
    • 5-Methyl-g-thiobutyrolactone
    • SCHEMBL13628806
    • BNHNVGAUODLKKT-UHFFFAOYSA-N
    • CHEBI:193950
    • 4-Mercaptopentanoic acid g-lactone
    • DTXSID501295661
    • 5-methyl-tetrahydro-thiophen-2-one
    • 5-Methyldihydro-2(3H)-thiophenone
    • 5-Methyldihydro-2(3H)-thiophenone #
    • 2(3H)-Thiophenone, dihydro-5-methyl-
    • Thiophen-3(2H)-one, dihydro-5-methyl
    • 5650-74-8

  • Applications

    Dihydro-5-methyl-2(3H)-thiophenone (CAS 5650-74-8) is viewed as a synthetic intermediate in organic chemistry, often serving as a scaffold for sulfur-containing heterocycles. It may be used as an intermediate in the development of pharmaceuticals and agrochemicals; it represents a promising building block for polymers and advanced materials based on sulfur-containing rings; it is considered for fragrance and flavor research as a potential fragrance-related intermediate; and it can find use in coatings and inks as a specialty building block for polymer systems. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 305.44
    methanol 354.14
    isopropanol 222.56
    water 18.59
    ethyl acetate 266.26
    n-propanol 218.46
    acetone 437.13
    n-butanol 197.42
    acetonitrile 285.42
    DMF 431.87
    toluene 93.39
    isobutanol 160.36
    1,4-dioxane 435.8
    methyl acetate 325.89
    THF 503.6
    2-butanone 326.12
    n-pentanol 156.96
    sec-butanol 197.1
    n-hexane 9.35
    ethylene glycol 142.63
    NMP 501.8
    cyclohexane 15.62
    DMSO 394.79
    n-butyl acetate 245.17
    n-octanol 172.76
    chloroform 1067.96
    n-propyl acetate 204.95
    acetic acid 797.33
    dichloromethane 618.93
    cyclohexanone 403.24
    propylene glycol 211.21
    isopropyl acetate 184.75
    DMAc 352.62
    2-ethoxyethanol 304.64
    isopentanol 181.82
    n-heptane 12.89
    ethyl formate 209.34
    1,2-dichloroethane 281.02
    n-hexanol 202.59
    2-methoxyethanol 419.53
    isobutyl acetate 147.17
    tetrachloromethane 115.2
    n-pentyl acetate 195.05
    transcutol 1287.74
    n-heptanol 156.96
    ethylbenzene 71.4
    MIBK 177.04
    2-propoxyethanol 388.62
    tert-butanol 245.53
    MTBE 154.67
    2-butoxyethanol 307.32
    propionic acid 367.14
    o-xylene 87.49
    formic acid 323.99
    diethyl ether 135.65
    m-xylene 91.06
    p-xylene 123.29
    chlorobenzene 246.73
    dimethyl carbonate 121.92
    n-octane 8.63
    formamide 377.05
    cyclopentanone 529.62
    2-pentanone 235.03
    anisole 234.63
    cyclopentyl methyl ether 205.39
    gamma-butyrolactone 622.62
    1-methoxy-2-propanol 357.42
    pyridine 397.71
    3-pentanone 160.87
    furfural 725.15
    n-dodecane 10.75
    diethylene glycol 364.94
    diisopropyl ether 60.76
    tert-amyl alcohol 209.1
    acetylacetone 341.05
    n-hexadecane 12.05
    acetophenone 262.45
    methyl propionate 204.03
    isopentyl acetate 232.96
    trichloroethylene 821.01
    n-nonanol 147.73
    cyclohexanol 188.57
    benzyl alcohol 215.1
    2-ethylhexanol 129.92
    isooctanol 134.37
    dipropyl ether 94.07
    1,2-dichlorobenzene 261.2
    ethyl lactate 142.04
    propylene carbonate 404.0
    n-methylformamide 297.35
    2-pentanol 158.12
    n-pentane 9.39
    1-propoxy-2-propanol 289.27
    1-methoxy-2-propyl acetate 284.38
    2-(2-methoxypropoxy) propanol 319.68
    mesitylene 65.85
    ε-caprolactone 391.93
    p-cymene 68.44
    epichlorohydrin 549.13
    1,1,1-trichloroethane 392.88
    2-aminoethanol 243.76
    morpholine-4-carbaldehyde 553.54
    sulfolane 625.79
    2,2,4-trimethylpentane 13.11
    2-methyltetrahydrofuran 353.86
    n-hexyl acetate 306.57
    isooctane 11.98
    2-(2-butoxyethoxy)ethanol 439.15
    sec-butyl acetate 152.53
    tert-butyl acetate 223.35
    decalin 17.15
    glycerin 313.19
    diglyme 652.0
    acrylic acid 407.11
    isopropyl myristate 110.46
    n-butyric acid 391.88
    acetyl acetate 233.51
    di(2-ethylhexyl) phthalate 125.36
    ethyl propionate 158.51
    nitromethane 846.98
    1,2-diethoxyethane 284.65
    benzonitrile 315.77
    trioctyl phosphate 85.83
    1-bromopropane 130.16
    gamma-valerolactone 655.62
    n-decanol 107.68
    triethyl phosphate 92.67
    4-methyl-2-pentanol 114.83
    propionitrile 185.43
    vinylene carbonate 407.35
    1,1,2-trichlorotrifluoroethane 563.74
    DMS 246.7
    cumene 68.32
    2-octanol 123.35
    2-hexanone 222.45
    octyl acetate 151.46
    limonene 92.72
    1,2-dimethoxyethane 370.41
    ethyl orthosilicate 89.4
    tributyl phosphate 105.78
    diacetone alcohol 300.14
    N,N-dimethylaniline 155.72
    acrylonitrile 287.24
    aniline 200.02
    1,3-propanediol 278.64
    bromobenzene 220.88
    dibromomethane 371.02
    1,1,2,2-tetrachloroethane 603.03
    2-methyl-cyclohexyl acetate 175.61
    tetrabutyl urea 125.22
    diisobutyl methanol 83.0
    2-phenylethanol 240.4
    styrene 93.82
    dioctyl adipate 166.3
    dimethyl sulfate 195.19
    ethyl butyrate 165.86
    methyl lactate 181.34
    butyl lactate 199.16
    diethyl carbonate 124.61
    propanediol butyl ether 387.74
    triethyl orthoformate 129.71
    p-tert-butyltoluene 65.04
    methyl 4-tert-butylbenzoate 263.93
    morpholine 417.51
    tert-butylamine 137.67
    n-dodecanol 79.06
    dimethoxymethane 227.35
    ethylene carbonate 279.47
    cyrene 278.07
    2-ethoxyethyl acetate 291.13
    2-ethylhexyl acetate 174.58
    1,2,4-trichlorobenzene 341.01
    4-methylpyridine 344.89
    dibutyl ether 126.31
    2,6-dimethyl-4-heptanol 83.0
    DEF 229.9
    dimethyl isosorbide 415.14
    tetrachloroethylene 390.16
    eugenol 300.93
    triacetin 350.65
    span 80 300.61
    1,4-butanediol 148.27
    1,1-dichloroethane 369.86
    2-methyl-1-pentanol 152.45
    methyl formate 245.44
    2-methyl-1-butanol 169.19
    n-decane 16.68
    butyronitrile 188.38
    3,7-dimethyl-1-octanol 154.94
    1-chlorooctane 85.58
    1-chlorotetradecane 34.34
    n-nonane 14.53
    undecane 12.94
    tert-butylcyclohexane 19.65
    cyclooctane 7.11
    cyclopentanol 232.93
    tetrahydropyran 276.79
    tert-amyl methyl ether 125.93
    2,5,8-trioxanonane 459.21
    1-hexene 51.77
    2-isopropoxyethanol 243.96
    2,2,2-trifluoroethanol 343.77
    methyl butyrate 209.74

    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