3-(Methylthio)methylthiophene

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  • Identifiers

    CAS number
    61675-72-7

    Molecular formula
    C6H8S2

    SMILES
    CSCC1=CSC=C1

  • Odor profile

    Sulfurous 67.77%
    Roasted 62.11%
    Meaty 53.87%
    Onion 52.82%
    Coffee 51.79%
    Garlic 49.72%
    Alliaceous 48.34%
    Savory 45.68%
    Cooked 42.58%
    Burnt 42.15%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    4.97 (weak acid)

    Molecular weight
    144.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point est.
    67.7 ˚C

    Solubility expt.

    • Soluble in most organic solvents; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-(Methylthio)methylthiophene
    • 61675-72-7
    • 3-(methylsulfanylmethyl)thiophene
    • FEMA No. 4184
    • Thiophene, 3-((methylthio)methyl)-
    • 3-(Methylthio)methylthiophene [FHFI]
    • 1B3I56C12N
    • DTXSID90210676
    • 3-[(methylsulfanyl)methyl]thiophene
    • 3-((methylsulfanyl)methyl)thiophene
    • UNII-1B3I56C12N
    • SCHEMBL1145848
    • DTXCID20133167
    • 3-(methyl thio) methyl thiophene
    • DB-293743
    • NS00127075
    • Q27252180

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 602.09
    methanol 403.68
    isopropanol 486.51
    water 0.93
    ethyl acetate 730.14
    n-propanol 535.32
    acetone 1411.74
    n-butanol 571.31
    acetonitrile 532.71
    DMF 1034.8
    toluene 1043.44
    isobutanol 473.73
    1,4-dioxane 1834.11
    methyl acetate 641.95
    THF 2440.71
    2-butanone 929.19
    n-pentanol 462.94
    sec-butanol 458.3
    n-hexane 278.48
    ethylene glycol 135.55
    NMP 1078.34
    cyclohexane 529.82
    DMSO 1283.08
    n-butyl acetate 814.4
    n-octanol 404.26
    chloroform 1738.84
    n-propyl acetate 545.28
    acetic acid 399.11
    dichloromethane 1492.46
    cyclohexanone 1705.02
    propylene glycol 196.03
    isopropyl acetate 520.87
    DMAc 670.18
    2-ethoxyethanol 563.87
    isopentanol 475.16
    n-heptane 397.06
    ethyl formate 395.36
    1,2-dichloroethane 1074.51
    n-hexanol 816.94
    2-methoxyethanol 744.37
    isobutyl acetate 447.34
    tetrachloromethane 497.18
    n-pentyl acetate 481.34
    transcutol 1430.86
    n-heptanol 402.72
    ethylbenzene 386.43
    MIBK 656.53
    2-propoxyethanol 1032.77
    tert-butanol 575.08
    MTBE 694.01
    2-butoxyethanol 557.95
    propionic acid 390.8
    o-xylene 506.45
    formic acid 80.11
    diethyl ether 905.6
    m-xylene 630.49
    p-xylene 453.1
    chlorobenzene 915.86
    dimethyl carbonate 321.42
    n-octane 145.11
    formamide 127.73
    cyclopentanone 1853.0
    2-pentanone 957.03
    anisole 644.5
    cyclopentyl methyl ether 1361.37
    gamma-butyrolactone 1373.73
    1-methoxy-2-propanol 678.03
    pyridine 1308.34
    3-pentanone 713.65
    furfural 1052.04
    n-dodecane 104.26
    diethylene glycol 622.71
    diisopropyl ether 382.88
    tert-amyl alcohol 472.84
    acetylacetone 992.56
    n-hexadecane 120.03
    acetophenone 554.8
    methyl propionate 603.3
    isopentyl acetate 637.52
    trichloroethylene 1633.42
    n-nonanol 349.71
    cyclohexanol 777.25
    benzyl alcohol 473.52
    2-ethylhexanol 569.19
    isooctanol 334.12
    dipropyl ether 880.99
    1,2-dichlorobenzene 705.34
    ethyl lactate 246.14
    propylene carbonate 712.36
    n-methylformamide 376.62
    2-pentanol 443.49
    n-pentane 275.16
    1-propoxy-2-propanol 821.77
    1-methoxy-2-propyl acetate 683.42
    2-(2-methoxypropoxy) propanol 411.44
    mesitylene 418.65
    ε-caprolactone 1076.31
    p-cymene 325.73
    epichlorohydrin 1402.47
    1,1,1-trichloroethane 1143.48
    2-aminoethanol 237.69
    morpholine-4-carbaldehyde 1196.23
    sulfolane 1466.64
    2,2,4-trimethylpentane 126.09
    2-methyltetrahydrofuran 1615.59
    n-hexyl acetate 626.77
    isooctane 140.02
    2-(2-butoxyethoxy)ethanol 611.14
    sec-butyl acetate 396.07
    tert-butyl acetate 603.07
    decalin 220.3
    glycerin 261.81
    diglyme 1138.59
    acrylic acid 328.11
    isopropyl myristate 289.72
    n-butyric acid 624.55
    acetyl acetate 478.1
    di(2-ethylhexyl) phthalate 221.63
    ethyl propionate 445.17
    nitromethane 627.36
    1,2-diethoxyethane 776.15
    benzonitrile 601.2
    trioctyl phosphate 183.02
    1-bromopropane 851.54
    gamma-valerolactone 1749.07
    n-decanol 277.22
    triethyl phosphate 235.07
    4-methyl-2-pentanol 306.13
    propionitrile 484.04
    vinylene carbonate 652.12
    1,1,2-trichlorotrifluoroethane 787.18
    DMS 391.38
    cumene 275.82
    2-octanol 294.22
    2-hexanone 661.44
    octyl acetate 330.24
    limonene 533.81
    1,2-dimethoxyethane 981.88
    ethyl orthosilicate 244.25
    tributyl phosphate 201.65
    diacetone alcohol 608.16
    N,N-dimethylaniline 454.26
    acrylonitrile 511.18
    aniline 719.16
    1,3-propanediol 351.15
    bromobenzene 1111.5
    dibromomethane 1195.74
    1,1,2,2-tetrachloroethane 1295.87
    2-methyl-cyclohexyl acetate 462.24
    tetrabutyl urea 290.11
    diisobutyl methanol 336.95
    2-phenylethanol 573.98
    styrene 512.45
    dioctyl adipate 333.46
    dimethyl sulfate 446.46
    ethyl butyrate 552.38
    methyl lactate 294.37
    butyl lactate 315.53
    diethyl carbonate 302.39
    propanediol butyl ether 466.45
    triethyl orthoformate 383.55
    p-tert-butyltoluene 330.11
    methyl 4-tert-butylbenzoate 447.11
    morpholine 1579.48
    tert-butylamine 432.15
    n-dodecanol 230.99
    dimethoxymethane 857.46
    ethylene carbonate 598.83
    cyrene 465.44
    2-ethoxyethyl acetate 561.16
    2-ethylhexyl acetate 571.97
    1,2,4-trichlorobenzene 756.46
    4-methylpyridine 1195.09
    dibutyl ether 579.71
    2,6-dimethyl-4-heptanol 336.95
    DEF 743.16
    dimethyl isosorbide 692.04
    tetrachloroethylene 953.75
    eugenol 434.21
    triacetin 454.72
    span 80 451.97
    1,4-butanediol 217.05
    1,1-dichloroethane 1112.75
    2-methyl-1-pentanol 390.33
    methyl formate 348.5
    2-methyl-1-butanol 453.84
    n-decane 169.08
    butyronitrile 584.75
    3,7-dimethyl-1-octanol 377.23
    1-chlorooctane 427.43
    1-chlorotetradecane 196.71
    n-nonane 187.46
    undecane 127.3
    tert-butylcyclohexane 195.42
    cyclooctane 251.37
    cyclopentanol 751.31
    tetrahydropyran 1837.09
    tert-amyl methyl ether 534.26
    2,5,8-trioxanonane 728.75
    1-hexene 541.95
    2-isopropoxyethanol 488.87
    2,2,2-trifluoroethanol 154.72
    methyl butyrate 535.21

    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