thenaldehyde

2-triophenecarboxaldehyde

CAS: 98-03-3 C5 H4 O S MW: 112.15108000 sulfurous cherry

Identification

Namethenaldehyde
IUPACthiophene-2-carbaldehyde
CAS Number98-03-3
EINECS202-629-8
FDA UNIISearch
Molecular FormulaC5 H4 O S
Molecular Weight112.15108000
MDL NumberMFCD00005429
Nikkaji NumberJ37.032K
Beilstein0105819
CoE Number11874
XlogP31.00 (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 SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityoral-mouse LD50 565 mg/kg
Dermal Toxicityskin-guinea pig LD50 > 10 ml/kg
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavoring agents
Recommendation for thenaldehyde usage levels up tonot 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 Concern540 (μg/person/day)
Structure ClassII
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

None Found

Natural Occurrence

asparagus cooked asparagus - 0.01 mg/kg brandy grape brandy - up to 0.04 mg/kg PMC cheese camembert cheese - 0.4 mg/kg PMC coffee - up to 1.8 mg/kg PMC whiskey malt whiskey - up to 0.03 mg/kg

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 × 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.