4-Methylthiane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5161-17-1

    Molecular formula
    C6H12S

    SMILES
    CC1CCSCC1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 78.96%
    Onion 56.68%
    Alliaceous 53.9%
    Garlic 47.91%
    Tropical 42.67%
    Meaty 41.72%
    Vegetable 41.31%
    Savory 34.96%
    Green 30.27%
    Mint 26.89%

     

    Flavor
    Sulfurous 34.35%
    Green 29.21%
    Alliaceous 25.52%
    Roasted 25.11%
    Ammoniacal 25.07%
    Onion 24.55%
    Vegetable 24.35%
    Shrimp 24.32%
    Fishy 23.89%
    Alkaline 23.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.7 (neutral)

    Molecular weight
    116.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point

    • 41.71 ˚C est.

  • Synonyms

    • 4-Methylthiane
    • 2H-Thiopyran, tetrahydro-4-methyl-
    • 5161-17-1
    • 4-Methyltetrahydro-2H-thiopyran
    • Thiopyran, tetrahydro-4-methyl-
    • 4-methyl-tetrahydro-2h-thiopyran
    • 4-Methylthiacyclohexane
    • SCHEMBL37308
    • SCHEMBL156879
    • SCHEMBL4316210
    • SCHEMBL9293600
    • DTXSID60199560
    • MCSVISNPQJAWJX-UHFFFAOYSA-N
    • 4-Methyltetrahydro-2H-thiopyran #
    • 5161-17-1

  • Applications

    4-Methylthiane (CAS 5161-17-1) is primarily used as an intermediate in the synthesis of sulfur-containing heterocycles, serving research and production across pharmaceuticals, agrochemicals, and personal care sectors. It also acts as a building block for polymers and specialty chemicals, and may be used as a solvent or processing medium in manufacturing workflows. Additionally, 4-Methylthiane can be considered a fragrance component or odorant intermediate in perfumery and personal care. In coatings and inks, it may function as a reactive diluent or solvent component for formulations. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 336.39
    methanol 161.8
    isopropanol 278.64
    water 0.06
    ethyl acetate 927.53
    n-propanol 344.73
    acetone 796.94
    n-butanol 429.69
    acetonitrile 451.65
    DMF 274.44
    toluene 727.92
    isobutanol 259.51
    1,4-dioxane 1226.89
    methyl acetate 579.98
    THF 2151.89
    2-butanone 812.51
    n-pentanol 250.1
    sec-butanol 311.45
    n-hexane 244.13
    ethylene glycol 31.59
    NMP 419.52
    cyclohexane 576.53
    DMSO 451.03
    n-butyl acetate 1601.47
    n-octanol 268.68
    chloroform 2040.77
    n-propyl acetate 506.76
    acetic acid 277.95
    dichloromethane 1463.97
    cyclohexanone 1353.62
    propylene glycol 71.13
    isopropyl acetate 549.51
    DMAc 246.59
    2-ethoxyethanol 269.32
    isopentanol 329.45
    n-heptane 521.73
    ethyl formate 378.74
    1,2-dichloroethane 951.38
    n-hexanol 678.8
    2-methoxyethanol 392.35
    isobutyl acetate 309.37
    tetrachloromethane 460.75
    n-pentyl acetate 491.56
    transcutol 1523.58
    n-heptanol 281.62
    ethylbenzene 240.99
    MIBK 403.58
    2-propoxyethanol 718.8
    tert-butanol 368.04
    MTBE 538.1
    2-butoxyethanol 380.91
    propionic acid 291.68
    o-xylene 325.71
    formic acid 32.7
    diethyl ether 961.89
    m-xylene 383.75
    p-xylene 274.89
    chlorobenzene 771.1
    dimethyl carbonate 138.62
    n-octane 136.31
    formamide 56.58
    cyclopentanone 1310.9
    2-pentanone 779.27
    anisole 364.15
    cyclopentyl methyl ether 964.73
    gamma-butyrolactone 1111.4
    1-methoxy-2-propanol 377.96
    pyridine 1203.66
    3-pentanone 615.88
    furfural 820.24
    n-dodecane 70.44
    diethylene glycol 295.23
    diisopropyl ether 332.48
    tert-amyl alcohol 309.45
    acetylacetone 703.33
    n-hexadecane 82.92
    acetophenone 294.96
    methyl propionate 500.04
    isopentyl acetate 934.95
    trichloroethylene 1636.43
    n-nonanol 245.38
    cyclohexanol 503.78
    benzyl alcohol 217.27
    2-ethylhexanol 563.11
    isooctanol 211.7
    dipropyl ether 1183.0
    1,2-dichlorobenzene 548.77
    ethyl lactate 132.49
    propylene carbonate 656.05
    n-methylformamide 158.24
    2-pentanol 327.3
    n-pentane 261.11
    1-propoxy-2-propanol 760.15
    1-methoxy-2-propyl acetate 775.25
    2-(2-methoxypropoxy) propanol 289.41
    mesitylene 242.11
    ε-caprolactone 972.11
    p-cymene 315.62
    epichlorohydrin 1094.38
    1,1,1-trichloroethane 1206.54
    2-aminoethanol 87.16
    morpholine-4-carbaldehyde 515.9
    sulfolane 832.94
    2,2,4-trimethylpentane 80.76
    2-methyltetrahydrofuran 1432.34
    n-hexyl acetate 540.39
    isooctane 79.02
    2-(2-butoxyethoxy)ethanol 477.9
    sec-butyl acetate 330.45
    tert-butyl acetate 537.69
    decalin 147.26
    glycerin 91.82
    diglyme 899.2
    acrylic acid 192.82
    isopropyl myristate 246.56
    n-butyric acid 628.84
    acetyl acetate 517.97
    di(2-ethylhexyl) phthalate 149.01
    ethyl propionate 381.98
    nitromethane 443.22
    1,2-diethoxyethane 1145.36
    benzonitrile 494.42
    trioctyl phosphate 130.86
    1-bromopropane 910.73
    gamma-valerolactone 1145.4
    n-decanol 185.76
    triethyl phosphate 231.84
    4-methyl-2-pentanol 178.84
    propionitrile 518.63
    vinylene carbonate 523.03
    1,1,2-trichlorotrifluoroethane 489.45
    DMS 288.08
    cumene 139.55
    2-octanol 181.72
    2-hexanone 515.55
    octyl acetate 289.13
    limonene 563.97
    1,2-dimethoxyethane 597.86
    ethyl orthosilicate 251.84
    tributyl phosphate 183.47
    diacetone alcohol 371.47
    N,N-dimethylaniline 184.26
    acrylonitrile 430.78
    aniline 492.71
    1,3-propanediol 177.66
    bromobenzene 930.22
    dibromomethane 1241.58
    1,1,2,2-tetrachloroethane 1276.51
    2-methyl-cyclohexyl acetate 408.78
    tetrabutyl urea 202.11
    diisobutyl methanol 319.79
    2-phenylethanol 405.74
    styrene 319.46
    dioctyl adipate 281.27
    dimethyl sulfate 154.85
    ethyl butyrate 886.71
    methyl lactate 138.66
    butyl lactate 276.24
    diethyl carbonate 444.34
    propanediol butyl ether 234.1
    triethyl orthoformate 546.78
    p-tert-butyltoluene 299.17
    methyl 4-tert-butylbenzoate 256.48
    morpholine 1166.18
    tert-butylamine 326.54
    n-dodecanol 148.46
    dimethoxymethane 402.27
    ethylene carbonate 508.07
    cyrene 198.64
    2-ethoxyethyl acetate 569.78
    2-ethylhexyl acetate 833.44
    1,2,4-trichlorobenzene 575.04
    4-methylpyridine 933.04
    dibutyl ether 762.24
    2,6-dimethyl-4-heptanol 319.79
    DEF 530.7
    dimethyl isosorbide 527.09
    tetrachloroethylene 871.8
    eugenol 214.39
    triacetin 366.41
    span 80 325.3
    1,4-butanediol 63.4
    1,1-dichloroethane 1073.63
    2-methyl-1-pentanol 214.76
    methyl formate 140.91
    2-methyl-1-butanol 301.65
    n-decane 144.35
    butyronitrile 710.17
    3,7-dimethyl-1-octanol 294.6
    1-chlorooctane 336.23
    1-chlorotetradecane 128.05
    n-nonane 162.65
    undecane 95.15
    tert-butylcyclohexane 111.0
    cyclooctane 233.41
    cyclopentanol 461.77
    tetrahydropyran 1742.9
    tert-amyl methyl ether 394.44
    2,5,8-trioxanonane 544.32
    1-hexene 488.1
    2-isopropoxyethanol 223.42
    2,2,2-trifluoroethanol 79.18
    methyl butyrate 473.91

    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