Methyl thenoate

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  • Identifiers

    CAS number
    5380-42-7

    Molecular formula
    C6H6O2S

    SMILES
    COC(=O)C1=CC=CS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 58.71%
    Nutty 44.43%
    Coffee 41.9%
    Caramellic 39.55%
    Sulfurous 38.91%
    Burnt 38.74%
    Roasted 35.67%
    Sweet 27.85%
    Almond 27.43%
    Cooked 26.02%

     

    Flavor
    Fruity 75.89%
    Sweet 51.22%
    Nutty 33.12%
    Caramel 32.71%
    Grape 30.8%
    Tobacco 30.33%
    Floral 28.95%
    Oily 27.99%
    Berry 27.67%
    Almond 27.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.72 (weak acid)

    Molecular weight
    142.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    202°C

    Flash point

    • 65.79 ˚C est.

  • Synonyms

    • Methyl thenoate
    • EINECS 226-371-0
    • DTXSID00202082
    • NSC 19879
    • RefChem:818094
    • DTXCID00124573
    • 226-371-0
    • Methyl thiophene-2-carboxylate
    • 5380-42-7
    • Methyl 2-thiophenecarboxylate
    • methyl 2-thiophene carboxylate
    • methylthiophene-2-carboxylate
    • 2-Thiophenecarboxylic acid methyl ester
    • 2-Thiophenecarboxylic acid, methyl ester
    • 2-(Methoxycarbonyl)thiophene
    • 2-(Carbomethoxy)thiophene
    • Thiophenate methyl
    • MFCD00016895
    • Thiophenate-methyl
    • Methyl-2-thiophene carboxylate
    • NSC-19879
    • Thiophene-2-carboxylic acid methyl ester
    • 90179-20-7
    • 2TB4HCP6WU
    • SCHEMBL129647
    • SCHEMBL130977
    • SCHEMBL497126
    • orb3030517
    • SCHEMBL1718094
    • SCHEMBL6968875
    • CHEBI:173594
    • NSC19879
    • SBB058305
    • STK256650
    • Methyl thiophene-2-carboxylate, 97%
    • AKOS000278532
    • FM70193
    • MS-8967
    • SDCCGMLS-0066268.P001
    • SY048432
    • DB-003715
    • DB-052399
    • DB-351884
    • CS-0038500
    • NS00044184
    • ST50307861
    • T1139
    • F011194
    • Q27455460
    • InChI=1/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H
    • 54D
    • 5380-42-7

  • Applications

    Methyl thenoate is used mainly as an intermediate in the synthesis of heteroaromatic compounds and as a starting material for pharmaceutical and agrochemical research and production. It may also be used as a solvent or reaction solvent in coating formulations and inks, improving processability and solubility of components. As a precursor for specialty polymers, it can serve as a monomer or additive in polymer systems. In electronics-related R&D, it can be considered a feedstock for organic semiconductors or other advanced materials. In development settings, it is often evaluated for coupling reactions and transformations to access more complex compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 606.45
    methanol 924.86
    isopropanol 431.5
    water 32.6
    ethyl acetate 430.07
    n-propanol 422.44
    acetone 852.51
    n-butanol 359.27
    acetonitrile 677.46
    DMF 1585.0
    toluene 256.34
    isobutanol 320.86
    1,4-dioxane 909.3
    methyl acetate 538.06
    THF 974.92
    2-butanone 567.46
    n-pentanol 340.23
    sec-butanol 382.26
    n-hexane 51.34
    ethylene glycol 450.88
    NMP 1097.37
    cyclohexane 53.33
    DMSO 1147.85
    n-butyl acetate 265.86
    n-octanol 243.71
    chloroform 1428.77
    n-propyl acetate 406.34
    acetic acid 776.18
    dichloromethane 1296.4
    cyclohexanone 702.09
    propylene glycol 319.71
    isopropyl acetate 299.48
    DMAc 867.05
    2-ethoxyethanol 775.88
    isopentanol 311.03
    n-heptane 43.16
    ethyl formate 413.75
    1,2-dichloroethane 797.2
    n-hexanol 260.95
    2-methoxyethanol 1090.85
    isobutyl acetate 265.87
    tetrachloromethane 272.03
    n-pentyl acetate 263.32
    transcutol 1053.06
    n-heptanol 200.01
    ethylbenzene 181.21
    MIBK 335.24
    2-propoxyethanol 587.04
    tert-butanol 456.04
    MTBE 376.24
    2-butoxyethanol 437.45
    propionic acid 442.91
    o-xylene 193.72
    formic acid 566.48
    diethyl ether 413.78
    m-xylene 217.5
    p-xylene 239.08
    chlorobenzene 414.54
    dimethyl carbonate 331.06
    n-octane 30.33
    formamide 823.49
    cyclopentanone 923.43
    2-pentanone 483.75
    anisole 458.26
    cyclopentyl methyl ether 462.59
    gamma-butyrolactone 1005.66
    1-methoxy-2-propanol 766.63
    pyridine 638.62
    3-pentanone 367.23
    furfural 1039.87
    n-dodecane 31.22
    diethylene glycol 685.9
    diisopropyl ether 158.18
    tert-amyl alcohol 411.32
    acetylacetone 637.76
    n-hexadecane 35.49
    acetophenone 441.86
    methyl propionate 413.71
    isopentyl acetate 242.59
    trichloroethylene 1562.81
    n-nonanol 198.47
    cyclohexanol 341.7
    benzyl alcohol 400.42
    2-ethylhexanol 177.2
    isooctanol 181.58
    dipropyl ether 203.29
    1,2-dichlorobenzene 425.4
    ethyl lactate 272.44
    propylene carbonate 501.85
    n-methylformamide 863.64
    2-pentanol 294.3
    n-pentane 54.41
    1-propoxy-2-propanol 364.49
    1-methoxy-2-propyl acetate 305.58
    2-(2-methoxypropoxy) propanol 341.58
    mesitylene 163.58
    ε-caprolactone 566.41
    p-cymene 115.92
    epichlorohydrin 1141.09
    1,1,1-trichloroethane 711.83
    2-aminoethanol 496.04
    morpholine-4-carbaldehyde 1151.26
    sulfolane 1181.42
    2,2,4-trimethylpentane 47.45
    2-methyltetrahydrofuran 625.24
    n-hexyl acetate 372.23
    isooctane 40.14
    2-(2-butoxyethoxy)ethanol 450.81
    sec-butyl acetate 267.56
    tert-butyl acetate 370.05
    decalin 52.18
    glycerin 582.21
    diglyme 861.98
    acrylic acid 518.09
    isopropyl myristate 161.27
    n-butyric acid 431.78
    acetyl acetate 323.93
    di(2-ethylhexyl) phthalate 151.27
    ethyl propionate 317.52
    nitromethane 1312.42
    1,2-diethoxyethane 340.2
    benzonitrile 493.54
    trioctyl phosphate 128.31
    1-bromopropane 361.58
    gamma-valerolactone 1105.69
    n-decanol 152.41
    triethyl phosphate 153.16
    4-methyl-2-pentanol 201.72
    propionitrile 441.4
    vinylene carbonate 544.28
    1,1,2-trichlorotrifluoroethane 884.2
    DMS 319.38
    cumene 146.93
    2-octanol 182.1
    2-hexanone 405.44
    octyl acetate 191.2
    limonene 149.89
    1,2-dimethoxyethane 900.98
    ethyl orthosilicate 148.11
    tributyl phosphate 135.5
    diacetone alcohol 473.29
    N,N-dimethylaniline 343.6
    acrylonitrile 645.84
    aniline 348.89
    1,3-propanediol 565.1
    bromobenzene 428.25
    dibromomethane 782.22
    1,1,2,2-tetrachloroethane 1119.92
    2-methyl-cyclohexyl acetate 220.32
    tetrabutyl urea 187.65
    diisobutyl methanol 133.84
    2-phenylethanol 307.45
    styrene 234.67
    dioctyl adipate 203.68
    dimethyl sulfate 558.75
    ethyl butyrate 235.85
    methyl lactate 341.81
    butyl lactate 221.67
    diethyl carbonate 179.22
    propanediol butyl ether 448.44
    triethyl orthoformate 181.0
    p-tert-butyltoluene 123.04
    methyl 4-tert-butylbenzoate 357.75
    morpholine 863.86
    tert-butylamine 298.59
    n-dodecanol 123.41
    dimethoxymethane 817.81
    ethylene carbonate 411.72
    cyrene 436.13
    2-ethoxyethyl acetate 344.27
    2-ethylhexyl acetate 199.57
    1,2,4-trichlorobenzene 493.86
    4-methylpyridine 643.3
    dibutyl ether 205.79
    2,6-dimethyl-4-heptanol 133.84
    DEF 583.02
    dimethyl isosorbide 472.13
    tetrachloroethylene 787.23
    eugenol 402.56
    triacetin 357.89
    span 80 280.07
    1,4-butanediol 361.84
    1,1-dichloroethane 710.58
    2-methyl-1-pentanol 305.97
    methyl formate 738.04
    2-methyl-1-butanol 306.4
    n-decane 46.74
    butyronitrile 434.24
    3,7-dimethyl-1-octanol 198.89
    1-chlorooctane 171.97
    1-chlorotetradecane 78.49
    n-nonane 45.95
    undecane 37.3
    tert-butylcyclohexane 61.1
    cyclooctane 29.99
    cyclopentanol 392.69
    tetrahydropyran 534.91
    tert-amyl methyl ether 321.97
    2,5,8-trioxanonane 525.07
    1-hexene 168.21
    2-isopropoxyethanol 531.35
    2,2,2-trifluoroethanol 407.19
    methyl butyrate 418.6

    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