3,4-Dimethylthiophene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    632-15-5

    Molecular formula
    C6H8S

    SMILES
    CC1=CSC=C1C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Roasted 65.02%
    Meaty 53.72%
    Sulfurous 53.55%
    Onion 50.28%
    Coffee 41.36%
    Savory 39.45%
    Burnt 39.02%
    Alliaceous 37.06%
    Pungent 35.5%
    Fresh 34.36%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    112.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 144.00 to 146.00 °C. @ 760.00 mm Hg

    Flash point est.
    23.2 ˚C

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3,4-Dimethylthiophene
    • 632-15-5
    • Thiophene, 3,4-dimethyl-
    • 3,4-dimethyl-thiophene
    • UNII-96Q084Q43E
    • MFCD01764731
    • 96Q084Q43E
    • FEMA NO. 4645
    • CHEBI:89511
    • DTXSID40212549
    • SCHEMBL129408
    • 3 pound not4-Dimethylthiophene
    • FEMA 4645
    • DTXCID20135040
    • AAA63215
    • GEO-01227
    • AKOS006229686
    • CS-W005271
    • AC-37313
    • AS-47616
    • SY100626
    • DB-024759
    • DB-193555
    • NS00121690
    • EN300-86409
    • F14672
    • Q27161705
    • 874-601-9

  • Applications

    3,4-Dimethylthiophene (CAS 632-15-5) is used primarily as a sulfur-heteroarene building block in organic synthesis: it can be selectively halogenated or metalated (at C-2/5) and then cross-coupled (Suzuki, Stille, Kumada) to access thiophene derivatives for pharmaceutical discovery, agrochemicals, dyes, and fine-chemical intermediates; in materials science, its bromo/boronated derivatives are versatile precursors for assembling conjugated backbones and oligomers for organic electronics (OPV/OLED/OFET), enabling tuning of energy levels and morphology in donor–acceptor systems; it also serves as a model refractory sulfur compound in fuel deep-desulfurization studies (benchmarking HDS catalysts, adsorptive/oxidative routes, kinetics) and as an analytical reference in GC/GC–MS/GC×GC to calibrate sulfur-selective detectors and quantify thiophenes in petrochemical matrices or sulfurous aroma studies; additionally, it is a useful substrate to probe electrophilic substitution and C–H activation on thiophene, clarifying steric/directing effects of the two methyl groups to guide functionalization strategies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 66.62
    methanol 61.35
    isopropanol 53.3
    water 0.61
    ethyl acetate 164.06
    n-propanol 67.63
    acetone 129.84
    n-butanol 65.95
    acetonitrile 123.27
    DMF 160.5
    toluene 167.2
    isobutanol 47.58
    1,4-dioxane 345.9
    methyl acetate 176.54
    THF 279.72
    2-butanone 168.08
    n-pentanol 54.64
    sec-butanol 65.1
    n-hexane 36.46
    ethylene glycol 13.54
    NMP 162.26
    cyclohexane 50.8
    DMSO 103.0
    n-butyl acetate 123.02
    n-octanol 43.89
    chloroform 538.86
    n-propyl acetate 96.25
    acetic acid 60.32
    dichloromethane 407.35
    cyclohexanone 173.48
    propylene glycol 20.0
    isopropyl acetate 115.58
    DMAc 220.61
    2-ethoxyethanol 94.23
    isopentanol 57.85
    n-heptane 40.03
    ethyl formate 72.55
    1,2-dichloroethane 230.41
    n-hexanol 71.95
    2-methoxyethanol 111.46
    isobutyl acetate 73.54
    tetrachloromethane 150.55
    n-pentyl acetate 87.44
    transcutol 287.51
    n-heptanol 51.63
    ethylbenzene 111.93
    MIBK 92.09
    2-propoxyethanol 115.1
    tert-butanol 77.38
    MTBE 137.78
    2-butoxyethanol 86.77
    propionic acid 64.73
    o-xylene 122.85
    formic acid 20.6
    diethyl ether 178.32
    m-xylene 111.72
    p-xylene 143.45
    chlorobenzene 180.24
    dimethyl carbonate 65.38
    n-octane 19.33
    formamide 51.84
    cyclopentanone 204.91
    2-pentanone 124.93
    anisole 210.53
    cyclopentyl methyl ether 155.27
    gamma-butyrolactone 182.72
    1-methoxy-2-propanol 94.89
    pyridine 270.26
    3-pentanone 135.1
    furfural 199.96
    n-dodecane 12.83
    diethylene glycol 60.18
    diisopropyl ether 73.02
    tert-amyl alcohol 83.51
    acetylacetone 155.28
    n-hexadecane 14.93
    acetophenone 157.81
    methyl propionate 118.51
    isopentyl acetate 114.56
    trichloroethylene 494.39
    n-nonanol 49.36
    cyclohexanol 66.01
    benzyl alcohol 90.61
    2-ethylhexanol 63.67
    isooctanol 48.46
    dipropyl ether 122.97
    1,2-dichlorobenzene 192.93
    ethyl lactate 39.59
    propylene carbonate 106.1
    n-methylformamide 72.89
    2-pentanol 55.82
    n-pentane 31.47
    1-propoxy-2-propanol 95.63
    1-methoxy-2-propyl acetate 139.61
    2-(2-methoxypropoxy) propanol 103.26
    mesitylene 80.44
    ε-caprolactone 147.94
    p-cymene 78.59
    epichlorohydrin 253.46
    1,1,1-trichloroethane 331.77
    2-aminoethanol 32.72
    morpholine-4-carbaldehyde 213.86
    sulfolane 169.57
    2,2,4-trimethylpentane 22.14
    2-methyltetrahydrofuran 213.79
    n-hexyl acetate 100.0
    isooctane 16.82
    2-(2-butoxyethoxy)ethanol 120.87
    sec-butyl acetate 85.51
    tert-butyl acetate 141.34
    decalin 38.56
    glycerin 27.44
    diglyme 250.25
    acrylic acid 58.27
    isopropyl myristate 62.52
    n-butyric acid 81.63
    acetyl acetate 126.87
    di(2-ethylhexyl) phthalate 51.09
    ethyl propionate 103.05
    nitromethane 143.1
    1,2-diethoxyethane 197.55
    benzonitrile 120.58
    trioctyl phosphate 30.96
    1-bromopropane 161.73
    gamma-valerolactone 237.13
    n-decanol 38.83
    triethyl phosphate 67.72
    4-methyl-2-pentanol 41.64
    propionitrile 113.46
    vinylene carbonate 115.02
    1,1,2-trichlorotrifluoroethane 158.51
    DMS 101.64
    cumene 79.18
    2-octanol 37.43
    2-hexanone 112.47
    octyl acetate 64.57
    limonene 98.26
    1,2-dimethoxyethane 204.07
    ethyl orthosilicate 71.5
    tributyl phosphate 39.21
    diacetone alcohol 103.74
    N,N-dimethylaniline 145.69
    acrylonitrile 122.28
    aniline 130.14
    1,3-propanediol 45.86
    bromobenzene 213.63
    dibromomethane 275.74
    1,1,2,2-tetrachloroethane 379.03
    2-methyl-cyclohexyl acetate 105.68
    tetrabutyl urea 53.84
    diisobutyl methanol 51.42
    2-phenylethanol 107.15
    styrene 131.87
    dioctyl adipate 77.64
    dimethyl sulfate 96.33
    ethyl butyrate 118.45
    methyl lactate 47.91
    butyl lactate 51.76
    diethyl carbonate 86.76
    propanediol butyl ether 47.47
    triethyl orthoformate 99.46
    p-tert-butyltoluene 78.37
    methyl 4-tert-butylbenzoate 129.35
    morpholine 270.38
    tert-butylamine 67.51
    n-dodecanol 31.24
    dimethoxymethane 134.69
    ethylene carbonate 92.64
    cyrene 94.64
    2-ethoxyethyl acetate 135.69
    2-ethylhexyl acetate 107.51
    1,2,4-trichlorobenzene 238.44
    4-methylpyridine 229.22
    dibutyl ether 95.18
    2,6-dimethyl-4-heptanol 51.42
    DEF 135.31
    dimethyl isosorbide 214.01
    tetrachloroethylene 286.16
    eugenol 112.15
    triacetin 111.47
    span 80 81.03
    1,4-butanediol 22.61
    1,1-dichloroethane 248.1
    2-methyl-1-pentanol 59.75
    methyl formate 54.9
    2-methyl-1-butanol 58.44
    n-decane 21.48
    butyronitrile 94.5
    3,7-dimethyl-1-octanol 55.08
    1-chlorooctane 60.5
    1-chlorotetradecane 29.0
    n-nonane 19.93
    undecane 15.69
    tert-butylcyclohexane 36.72
    cyclooctane 29.04
    cyclopentanol 68.68
    tetrahydropyran 218.19
    tert-amyl methyl ether 124.68
    2,5,8-trioxanonane 195.53
    1-hexene 78.75
    2-isopropoxyethanol 77.78
    2,2,2-trifluoroethanol 39.45
    methyl butyrate 107.02

    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

Botanical

Name CAS Botanical Proportion
Onion 8002-72-0 Allium cepa L., fam. Liliaceae 0.9%
Onion (shallot) 8002-72-0 Allium cepa L., Aggregatum g., fam. Liliaceae 3.05%
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 5.5%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.48%
Asafoetida (Pakistan) 2 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.23%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.04%