thenaldehyde
2-triophenecarboxaldehyde
Identification
| Name | thenaldehyde |
| IUPAC | thiophene-2-carbaldehyde |
| CAS Number | 98-03-3 |
| EINECS | 202-629-8 |
| FDA UNII | Search |
| Molecular Formula | C5 H4 O S |
| Molecular Weight | 112.15108000 |
| MDL Number | MFCD00005429 |
| Nikkaji Number | J37.032K |
| Beilstein | 0105819 |
| CoE Number | 11874 |
| XlogP3 | 1.00 (est) |
Regulatory
Physical Properties
| Appearance | colorless clear liquid (est) |
| Assay | 95.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 1.21600 to 1.22500 @ 25.00 °C. |
| Pounds per Gallon - (est). | 10.118 to 10.193 |
| Refractive Index | 1.58500 to 1.59200 @ 20.00 °C. |
| Boiling Point | 75.00 to 77.00 °C. @ 11.00 mm Hg, 198.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.368000 mmHg @ 25.00 °C. (est) |
| Flash Point | 172.00 °F. TCC ( 77.78 °C. ) |
| logP (o/w) | 1.020 |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Description | sulfurous |
| Taste Description | benzaldehyde |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | oral-mouse LD50 565 mg/kg |
| Dermal Toxicity | skin-guinea pig LD50 > 10 ml/kg |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for thenaldehyde usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.21 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 78 (μg/person/day) |
| Threshold of Concern | 540 (μg/person/day) |
| Structure Class | II |
| Dairy products, excluding products of category 02.0 (01.0) | 0.20000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 0.10000 |
| Edible ices, including sherbet and sorbet (03.0) | 0.20000 |
| Processed fruit (04.1) | 0.20000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 0.20000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 0.10000 |
| Bakery wares (07.0) | 0.20000 |
| Meat and meat products, including poultry and game (08.0) | 0.10000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 0.10000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 0.10000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 0.20000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 0.10000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 0.20000 |
| Ready-to-eat savouries (15.0) | 0.40000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 0.10000 |
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Potential Uses
Natural Occurrence
Synonyms
2-
formyl thiophene
2-
formylthiophene
2-
thenaldehyde
2-
thienaldehyde
2-
thienylaldehyde
2-
thienylcarboxaldehyde
2-
thiophen-2-yl-2,3-dihydro-benzo[e][1,3]oxazin-4-one
2-
thiophenaldehyde
2-
thiophene carboxaldehyde
thiophene-2-aldehyde
thiophene-2-carbaldehyde
thiophene-2-carboxaldehyde
2-
thiophenealdehyde
2-
thiophenecarbaldehyde
2-
thiophenecarboxaldehyde
2-
triophenecarboxaldehyde
US Patents:
3,952,024 - Furfurylthioacetone
PubMed:
Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.
US Patents:
3,931,166 - Certain 2,5-dimethyl-3-thiopyrazines
PubMed:
Coverage dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde on the Ge(100)-2 Ã 1 reconstructed surface.
PubMed:
Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.
PubMed:
Total synthesis of (-)-isoavenaciolide.
PubMed:
Nematicidal activity of 2-thiophenecarboxaldehyde and methylisothiocyanate from caper (Capparis spinosa) against Meloidogyne incognita.
PubMed:
Synthesis, spectroscopic studies and crystal structure of the Schiff base ligand L derived from condensation of 2-thiophenecarboxaldehyde and 3,3'-diaminobenzidine and its complexes with Co(II), Ni(II), Cu(II), Cd(II) and Hg(II): Comparative DNA binding studies of L and its Co(II), Ni(II) and Cu(II) complexes.
PubMed:
Synthesis, spectral, antimicrobial and antitumor assessment of Schiff base derived from 2-aminobenzothiazole and its transition metal complexes.
PubMed:
Adsorption and separation of reactive aromatic isomers and generation and stabilization of their radicals within cadmium(II)-triazole metal-organic confined space in a single-crystal-to-single-crystal fashion.
PubMed:
Determination of trace heavy metals in soil and sediments by atomic spectrometry following preconcentration with Schiff bases on Amberlite XAD-4.
PubMed:
Structure-Activity Relationships for Some Diamine, Triamine and Schiff Base Derivatives and Their Copper(II) Complexes.
PubMed:
Mononuclear metal complexes of organic carboxylic acid derivatives: synthesis, spectroscopic characterization, thermal investigation and antimicrobial activity.
PubMed:
In vivo anticancer, anti-inflammatory, and toxicity studies of mixed-ligand Cu(II) complexes of dien and its Schiff dibases with heterocyclic aldehydes and 2-amino-2-thiazoline. Crystal structure of [Cu(dien)(Br)(2a-2tzn)](Br)(H(2)O).
PubMed:
The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings.
PubMed:
The unexpected formation of biologically active Cu(II) Schiff mono-base complexes with 2-thiophene-carboxaldehyde and dipropylenetriamine: crystal and molecular structure of CudptaSCl2.
PubMed:
Identification of the major metabolite of 2,5-bis(5-hydroxymethyl-2-thienyl)furan (NSC 652287), an antitumor agent, in the S9 subcellular fraction of dog liver cells.
PubMed:
Synthesis and biological activity of galactopyranoside derivatives of 4'-demethylepipodophyllotoxin showing VP-16 (etoposide)-like activity.
PubMed:
Thiophenes as phenyl bio-isosteres: application in radiopharmaceutical design--I. Dopamine uptake antagonists.
PubMed:
Synthesis and structure-activity relationships among glycosidic derivatives of 4'-demethylepipodophyllotoxin and epipodophyllotoxin, showing VM26- and VP16-213-like activities.
PubMed:
Suppression of calcific fibrous-fatty plaque formation in rabbits by agents not affecting elevated serum cholesterol levels. The effect of thiophene compounds.
PubMed:
Studies on nitrofuran derivatives. 3. Novel self-condensations of 5-nitro-2-furaldehyde and 5-nitro-2-thenaldehyde.