5-Methyl-2-thiophenecarboxaldehyde

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  • Identifiers

    CAS number
    13679-70-4

    Molecular formula
    C6H6OS

    SMILES
    CC1=CC=C(S1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 75.97%
    Sweet 75.28%
    Almond 60.03%
    Nutty 55.01%
    Cherry 53.22%
    Spicy 49.19%
    Caramellic 48.98%
    Woody 45.86%
    Bitter 43.39%
    Burnt 34.3%

     

    Flavor
    Sweet 61.78%
    Woody 61.61%
    Almond 56.43%
    Cherry 43.39%
    Sulfur 39.02%
    Spice 35.62%
    Caramel 34.62%
    Cinnamon 29.31%
    Nutty 28.66%
    Cocoa 28.37%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.12 (neutral)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 61.0 ˚C est.

    Solubility expt.

    • Soluble in most organic solvents
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 13679-70-4
    • 5-METHYL-2-THIOPHENECARBOXALDEHYDE
    • 5-Methylthiophene-2-carbaldehyde
    • 5-Methylthiophene-2-carboxaldehyde
    • 2-Thiophenecarboxaldehyde, 5-methyl-
    • 2-Formyl-5-methylthiophene
    • 5-Methyl-2-thiophenecarbaldehyde
    • 5-Methyl-2-formylthiophene
    • 5-Methyl-2-thiophene carboxaldehyde
    • bread thiophene
    • 5-Methyl-2-thiophencarboxaldehyde
    • 5-Methylthiophene-2-aldehyde
    • 5-Methyl-2-thenaldehyde
    • FEMA No. 3209
    • thiophene, 2-Methyl, 5-formyl
    • Thiophen-2-carboxaldehyde, 5-methyl
    • UNII-UDF14S002L
    • 5-Methyl-2-thienylcarbaldehyde
    • UDF14S002L
    • DTXSID0047169
    • 5-METHYL-2-THIOPHENE-CARBOXALDEHYDE
    • 5-Methyl-2-carboxaldehyde-thiophene
    • EINECS 237-178-6
    • MFCD00005434
    • NSC 87542
    • NSC-87542
    • DTXCID8027169
    • 2-methylthiophene-5-carboxaldehyde
    • 2-METHYL-5-FORMYLTHIOPHENE
    • NSC87542
    • SCHEMBL40949
    • 5-methyl-2-thiophenealdehyde
    • 5-methylthiophene carbaldehyde
    • BIDD:GT0340
    • 5-methyl-thiophene-2-aldehyde
    • 5-methyl thiophenecarboxaldehyde
    • 5-methyl-2-thiophencarbaldehyde
    • 5-methyl-2-thiphenecarbaldehyde
    • CHEMBL3186212
    • 5-methyl-thiophene-2-carbaldehyde
    • CHEBI:179842
    • 5-methyl-thiophene-2-carboxaldehyde
    • BCP27449
    • Tox21_302636
    • STL584026
    • AKOS000120440
    • AB00417
    • AC-7208
    • CS-W018539
    • 5-Methyl-2-thiophenecarboxaldehyde, FG
    • NCGC00256921-01
    • 5-Methyl-2-thiophenecarboxaldehyde, 98%
    • AS-15637
    • HY-34465
    • PD157940
    • SY005122
    • CAS-13679-70-4
    • DB-003544
    • M0911
    • NS00021002
    • EN300-20401
    • F11208
    • Q27291030
    • 5-Methyl-2-thiophenecarboxaldehyde, analytical standard
    • F2190-0598
    • Z104478048

  • Applications

    5-Methyl-2-thiophenecarboxaldehyde (CAS 13679-70-4) is a sulfur-containing aromatic aldehyde widely employed as a versatile intermediate for synthesizing pharmaceuticals (anti-inflammatory and antifungal APIs), flavor and fragrance ingredients that impart roasted coffee-caramel nuances, and agrochemicals such as triazole and neonicotinoid crop-protection agents; its highly reactive -CHO group enables Knoevenagel, Wittig, and Grignard transformations to introduce nitrile, alkynyl, or alcohol moieties, greatly expanding derivative libraries; in materials science it serves as a building block for conjugated oligomers, conducting polymers, OLED emitters, and thiol sensors thanks to the electron-rich thiophene ring and tunable HOMO-LUMO levels; finally, in academic research it functions as a benchmark substrate for mechanistic aldehyde studies, NMR spectral modeling, and as a chelating ligand precursor for transition-metal complexes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 181.7
    methanol 190.28
    isopropanol 122.98
    water 6.45
    ethyl acetate 287.22
    n-propanol 142.11
    acetone 280.42
    n-butanol 129.01
    acetonitrile 232.09
    DMF 476.97
    toluene 132.63
    isobutanol 92.09
    1,4-dioxane 414.81
    methyl acetate 312.59
    THF 333.1
    2-butanone 241.51
    n-pentanol 90.92
    sec-butanol 104.83
    n-hexane 6.46
    ethylene glycol 91.12
    NMP 265.79
    cyclohexane 9.59
    DMSO 246.62
    n-butyl acetate 126.24
    n-octanol 78.31
    chloroform 431.17
    n-propyl acetate 124.35
    acetic acid 188.59
    dichloromethane 321.56
    cyclohexanone 208.45
    propylene glycol 84.79
    isopropyl acetate 138.13
    DMAc 308.79
    2-ethoxyethanol 235.23
    isopentanol 105.87
    n-heptane 13.13
    ethyl formate 161.04
    1,2-dichloroethane 202.42
    n-hexanol 132.48
    2-methoxyethanol 386.97
    isobutyl acetate 89.67
    tetrachloromethane 72.85
    n-pentyl acetate 81.75
    transcutol 658.1
    n-heptanol 74.37
    ethylbenzene 65.05
    MIBK 121.55
    2-propoxyethanol 274.53
    tert-butanol 152.56
    MTBE 118.94
    2-butoxyethanol 161.64
    propionic acid 165.13
    o-xylene 79.26
    formic acid 122.0
    diethyl ether 160.06
    m-xylene 96.22
    p-xylene 83.34
    chlorobenzene 152.83
    dimethyl carbonate 146.79
    n-octane 6.93
    formamide 195.77
    cyclopentanone 252.19
    2-pentanone 189.86
    anisole 187.3
    cyclopentyl methyl ether 148.07
    gamma-butyrolactone 293.12
    1-methoxy-2-propanol 275.9
    pyridine 259.92
    3-pentanone 148.91
    furfural 333.91
    n-dodecane 7.53
    diethylene glycol 268.79
    diisopropyl ether 48.5
    tert-amyl alcohol 113.26
    acetylacetone 249.24
    n-hexadecane 8.63
    acetophenone 151.55
    methyl propionate 224.69
    isopentyl acetate 112.92
    trichloroethylene 437.87
    n-nonanol 72.05
    cyclohexanol 99.51
    benzyl alcohol 136.67
    2-ethylhexanol 81.53
    isooctanol 61.63
    dipropyl ether 83.13
    1,2-dichlorobenzene 140.48
    ethyl lactate 90.24
    propylene carbonate 175.16
    n-methylformamide 253.0
    2-pentanol 94.07
    n-pentane 7.97
    1-propoxy-2-propanol 181.51
    1-methoxy-2-propyl acetate 174.31
    2-(2-methoxypropoxy) propanol 166.29
    mesitylene 56.18
    ε-caprolactone 191.8
    p-cymene 47.82
    epichlorohydrin 359.25
    1,1,1-trichloroethane 252.09
    2-aminoethanol 135.17
    morpholine-4-carbaldehyde 398.54
    sulfolane 250.22
    2,2,4-trimethylpentane 8.29
    2-methyltetrahydrofuran 218.24
    n-hexyl acetate 127.17
    isooctane 8.09
    2-(2-butoxyethoxy)ethanol 235.32
    sec-butyl acetate 94.43
    tert-butyl acetate 145.84
    decalin 11.51
    glycerin 144.15
    diglyme 378.75
    acrylic acid 158.45
    isopropyl myristate 57.58
    n-butyric acid 174.26
    acetyl acetate 166.06
    di(2-ethylhexyl) phthalate 58.29
    ethyl propionate 120.3
    nitromethane 444.84
    1,2-diethoxyethane 179.82
    benzonitrile 155.29
    trioctyl phosphate 41.61
    1-bromopropane 106.07
    gamma-valerolactone 376.04
    n-decanol 55.3
    triethyl phosphate 63.47
    4-methyl-2-pentanol 65.74
    propionitrile 153.18
    vinylene carbonate 199.17
    1,1,2-trichlorotrifluoroethane 284.45
    DMS 137.07
    cumene 46.59
    2-octanol 55.83
    2-hexanone 117.77
    octyl acetate 71.98
    limonene 60.39
    1,2-dimethoxyethane 290.76
    ethyl orthosilicate 61.22
    tributyl phosphate 49.8
    diacetone alcohol 190.64
    N,N-dimethylaniline 114.38
    acrylonitrile 215.28
    aniline 163.35
    1,3-propanediol 180.63
    bromobenzene 150.86
    dibromomethane 193.82
    1,1,2,2-tetrachloroethane 292.42
    2-methyl-cyclohexyl acetate 84.98
    tetrabutyl urea 66.9
    diisobutyl methanol 55.35
    2-phenylethanol 149.68
    styrene 84.05
    dioctyl adipate 74.16
    dimethyl sulfate 185.99
    ethyl butyrate 102.41
    methyl lactate 134.68
    butyl lactate 85.75
    diethyl carbonate 79.49
    propanediol butyl ether 152.35
    triethyl orthoformate 81.73
    p-tert-butyltoluene 49.52
    methyl 4-tert-butylbenzoate 131.71
    morpholine 363.09
    tert-butylamine 81.16
    n-dodecanol 43.75
    dimethoxymethane 305.97
    ethylene carbonate 145.66
    cyrene 154.53
    2-ethoxyethyl acetate 153.22
    2-ethylhexyl acetate 87.2
    1,2,4-trichlorobenzene 167.59
    4-methylpyridine 253.51
    dibutyl ether 74.21
    2,6-dimethyl-4-heptanol 55.35
    DEF 205.38
    dimethyl isosorbide 236.32
    tetrachloroethylene 202.37
    eugenol 154.53
    triacetin 133.89
    span 80 127.84
    1,4-butanediol 81.43
    1,1-dichloroethane 245.28
    2-methyl-1-pentanol 82.02
    methyl formate 220.66
    2-methyl-1-butanol 93.6
    n-decane 11.7
    butyronitrile 140.81
    3,7-dimethyl-1-octanol 78.24
    1-chlorooctane 50.72
    1-chlorotetradecane 23.31
    n-nonane 10.33
    undecane 9.16
    tert-butylcyclohexane 13.2
    cyclooctane 5.6
    cyclopentanol 108.49
    tetrahydropyran 213.46
    tert-amyl methyl ether 98.45
    2,5,8-trioxanonane 278.22
    1-hexene 34.28
    2-isopropoxyethanol 167.6
    2,2,2-trifluoroethanol 134.01
    methyl butyrate 138.46

    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