EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

thenaldehyde
2-triophenecarboxaldehyde

Supplier Sponsors

Name:thiophene-2-carbaldehyde
CAS Number: 98-03-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:202-629-8
Nikkaji Web:J37.032K
Beilstein Number:0105819
MDL:MFCD00005429
CoE Number:11874
XlogP3:1.00 (est)
Molecular Weight:112.15108000
Formula:C5 H4 O S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Substance not supported by Industry (EFFA, 2009c). No longer supported by Industry (EFSA, 2011).
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
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
Boiling Point: 198.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.368000 mm/Hg @ 25.00 °C. (est)
Flash Point: 172.00 °F. TCC ( 77.78 °C. )
logP (o/w): 1.020
Soluble in:
 alcohol
 water, 1.44e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Description:sulfurous
Flavor Type: cherry
almond bitter almond cherry
Taste Description: benzaldehyde
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-Thiophenaldehyde
Matrix Scientific
For experimental / research use only.
Thiophene-2-aldehyde, 95+%
Penta International
2-THIOPHENECARBOXALDEHYDE
Santa Cruz Biotechnology
For experimental / research use only.
2-Thiophenecarboxaldehyde
Sigma-Aldrich: Aldrich
For experimental / research use only.
2-Thiophenecarboxaldehyde 98%
Synerzine
Thiophenecarboxaldehyde
TCI AMERICA
For experimental / research use only.
2-Thiophenecarboxaldehyde (stabilized with HQ) >98.0%(GC)
 
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
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
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
 
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
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
 
Potential Blenders and core components note
For Odor
almond
bitter
almond oil replacer
FL/FR
anisic
ortho-
acetanisole
FL/FR
ortho-
anisaldehyde
FL/FR
balsamic
2-
acetyl furan
FL/FR
(E)-
benzyl tiglate
FL/FR
bready
coffee furanone
FL/FR
floral
acetophenone
FL/FR
heliotropin
FL/FR
rhodinyl propionate
FL/FR
fruity
bitter
almond oil
FL/FR
benzaldehyde
FL/FR
benzaldehyde glycrol acetal
FL/FR
2-
benzofuran carboxaldehyde
FL/FR
bread thiophene
FL/FR
ethyl methyl-para-tolyl glycidate
FL/FR
4-
hydroxybenzyl alcohol
FL/FR
prunus amygdalus amara seed extract
FL/FR
para-
tolualdehyde
FL/FR
tolualdehydes (mixed o,m,p)
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
tiglaldehyde
FL/FR
naphthyl
2,4-
dimethyl benzaldehyde
FL/FR
phenolic
methyl benzoate
FL/FR
For Flavor
No flavor group found for these
almond extract
FL
almond
almond
bitter
almond oil replacer
FL/FR
anisic
ortho-
anisaldehyde
FL/FR
balsamic
(E)-
benzyl tiglate
FL/FR
caramellic
almond toffee crunch flavor
FL
almond toffee flavor
FL
cherry
heliotropin
FL/FR
chocolate
chocolate almond fudge flavor
FL
chocolate toffee almond flavor
FL
mocha almond fudge flavor
FL
cookie
almond
cookie flavor
FL
fruity
bitter
almond flavor
FL
bitter
almond oil
FL/FR
amaretto flavor
FL
benzaldehyde
FL/FR
benzaldehyde glycrol acetal
FL/FR
bread thiophene
FL/FR
maraschino
cherry flavor
FL
cherry pit flavor
FL
ethyl methyl-para-tolyl glycidate
FL/FR
4-
hydroxybenzyl alcohol
FL/FR
rhodinyl propionate
FL/FR
tiglaldehyde
FL/FR
tolualdehydes (mixed o,m,p)
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
naphthyl
2,4-
dimethyl benzaldehyde
FL/FR
nutty
2-
acetyl furan
FL/FR
3-
acetyl-2,5-dimethyl thiophene
FL
almond distillates
FL
roasted
almond distillates
FL
almond flavor
FL
almond hazelnut flavor
FL
almond isolates
FL
2-
benzofuran carboxaldehyde
FL/FR
roasted
chestnut almond flavor
FL
coffee furanone
FL/FR
prunus amygdalus amara seed extract
FL/FR
phenolic
methyl benzoate
FL/FR
powdery
ortho-
acetanisole
FL/FR
acetophenone
FL/FR
spicy
para-
tolualdehyde
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 asparagus cooked asparagus - 0.01 mg/kg
Search Trop Picture
 brandy grape brandy - up to 0.04 mg/kg
Search PMC Picture
 cheese camembert cheese - 0.4 mg/kg
Search PMC Picture
 coffee - up to 1.8 mg/kg
Search PMC Picture
 whiskey malt whiskey - up to 0.03 mg/kg
Search Picture
 
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
 

Articles:

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.
 
Notes:
Flavour ingredient
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