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thenaldehyde

Chemical Structure

General Material Information

Preferred name thenaldehyde
Trivial Name 2-Thiophenecarboxaldehyde
Short Description 2-triophenecarboxaldehyde
Formula C5 H4 O S
CAS Number 98-03-3
ECHA Number 202-629-8
FDA UNII Search
Nikkaji Number J37.032K
Beilstein Number 0105819
MDL MFCD00005429
COE Number 11874
Bio Activity Summary External link
NMR Predictor External link
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
  • 2-Thiophenecarboxaldehyde
  • α-Thiophenecarboxaldehyde
  • 2-Formylthiophene
  • 2-Thiophenealdehyde
  • α-Formylthiophene
  • 2-Thienylcarboxaldehyde
  • 2-Thienylaldehyde
  • 2-Thienaldehyde
  • 2-Formylthiofuran
  • α-Thiophenaldehyde
  • NSC 2162
  • 2-Thiofurancarboxaldehyde
  • Thiophene-o-carboxaldehyde
  • Thiofurfural
  • 2-Thienylcarbaldehyde
  • 2-Thiophenaldehyde
  • Thiophen-2-carbaldehyde

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

thiophene-2-carbaldehyde
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:98-03-3
Pubchem (cid):7364
Pubchem (sid):134970964
Flavornet:98-03-3
Publications by US Patents
3,952,024 - Furfurylthioacetone
3,931,166 - Certain 2,5-dimethyl-3-thiopyrazines
Publications by PubMed
Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.
Coverage dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde on the Ge(100)-2 × 1 reconstructed surface.
Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.
Total synthesis of (-)-isoavenaciolide.
Nematicidal activity of 2-thiophenecarboxaldehyde and methylisothiocyanate from caper (Capparis spinosa) against Meloidogyne incognita.
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.
Synthesis, spectral, antimicrobial and antitumor assessment of Schiff base derived from 2-aminobenzothiazole and its transition metal complexes.
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.
Determination of trace heavy metals in soil and sediments by atomic spectrometry following preconcentration with Schiff bases on Amberlite XAD-4.
Structure-Activity Relationships for Some Diamine, Triamine and Schiff Base Derivatives and Their Copper(II) Complexes.
Mononuclear metal complexes of organic carboxylic acid derivatives: synthesis, spectroscopic characterization, thermal investigation and antimicrobial activity.
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).
The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings.
The unexpected formation of biologically active Cu(II) Schiff mono-base complexes with 2-thiophene-carboxaldehyde and dipropylenetriamine: crystal and molecular structure of CudptaSCl2.
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.
Synthesis and biological activity of galactopyranoside derivatives of 4'-demethylepipodophyllotoxin showing VP-16 (etoposide)-like activity.
Thiophenes as phenyl bio-isosteres: application in radiopharmaceutical design--I. Dopamine uptake antagonists.
Synthesis and structure-activity relationships among glycosidic derivatives of 4'-demethylepipodophyllotoxin and epipodophyllotoxin, showing VM26- and VP16-213-like activities.
Suppression of calcific fibrous-fatty plaque formation in rabbits by agents not affecting elevated serum cholesterol levels. The effect of thiophene compounds.
Studies on nitrofuran derivatives. 3. Novel self-condensations of 5-nitro-2-furaldehyde and 5-nitro-2-thenaldehyde.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB29717
FooDB:FDB000911
Export Tariff Code:2934.10.2000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 112.15107727051
Specific gravity @ 25 °C
Pounds per Gallon 10.118 to 10.193
Refractive Index 1.585 to 1.592 @ 20 °C
Boiling Point 75 to 77°C @ 11 mm Hg
Vapor Pressure 0.368 mmHg @ 25 °C
Flash Point TCC Value 77.78 °C TCC
logP (o/w) 1.02
Solubility
alcohol Yes
water, 1.44e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
General comment Sulfurous
Flavor Type: Cherry
almond bitter almond, cherry
General comment Benzaldehyde

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-mouse LD50 565 mg/kg
(Sharp, 1979)

oral-rat LD50 915 mg/kg
(Sharp, 1979)

oral-mouse LD50 565 mg/kg
National Technical Information Service. Vol. OTS0533616

oral-rat LD50 915 mg/kg
National Technical Information Service. Vol. OTS0533616

Dermal Toxicity:
skin-guinea pig LD50 > 10 ml/kg
National Technical Information Service. Vol. OTS0533616

Inhalation Toxicity:
Not determined

Safety in use information

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
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 21: Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30. (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 76, (FGE.76)[1] - Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29, miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30
View page or View pdf

Flavouring Group Evaluation 93 (FGE.93): Consideration of sulphur heterocyclic evaluated by JECFA (68th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl evaluated by EFSA in FGE.21Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 2 (FGE.21Rev2): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30.
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 3 (FGE.21Rev3): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 4 (FGE.21Rev4): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 5 (FGE.21Rev5): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):98-03-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7364
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
thiophene-2-carbaldehyde
Chemidplus:0000098033
RTECS:XM8135000 for cas# 98-03-3