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thiophene
General Material Information
| Preferred name | thiophene |
| Trivial Name | Thiophene |
| Short Description | divinylene sulfide |
| Formula | C4 H4 S |
| CAS Number | 110-02-1 |
| Deleted CAS Number | 8014-23-1 |
| ECHA Number | 203-729-4 |
| FDA UNII | SMB37IQ40B |
| Nikkaji Number | J2.445G |
| Beilstein Number | 0103222 |
| MDL | MFCD00005413 |
| COE Number | 11647 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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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 |
| KEGG (GenomeNet): | C02595 |
| HMDB (The Human Metabolome Database): | HMDB29718 |
| FooDB: | FDB000912 |
| Export Tariff Code: | 2934.99.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| EFSA Update of results on the monitoring of furan levels in food: | Read Report |
| EFSA Previous report: Results on the monitoring of furan levels in food: | Read Report |
| EFSA Report of the CONTAM Panel on provisional findings on furan in food: | Read Report |
Suppliers
| EMD Millipore | Penta International |
| Sigma-Aldrich: Aldrich | TCI AMERICA |
| Tengzhou Xiang Yuan Aroma Chemicals | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 84.14087677002 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.837 to 8.887 |
| Refractive Index | 1.525 to 1.531 @ 20 °C |
| Melting Point | -38 to -36°C @ 760 mm Hg |
| Vapor Pressure | 81.697998 mmHg @ 25 °C |
| Vapor Density | 2.9 |
| Flash Point TCC Value | -1.11 °C TCC |
| logP (o/w) | 1.81 |
| Solubility | |
| alcohol | Yes |
| water, 3654 mg/L @ 25 °C (est) | Yes |
| water, 3010 mg/L @ 25 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Sulfurous | |
| alliaceous, garlic | |
| General comment | At 0.10 % in propylene glycol. alliaceous garlic |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 11 - Highly flammable. R 22 - Harmful if swallowed. R 37/38 - Irritating to respiratory system and skin. R 41 - Risk of serious damage to eyes. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 37/39 - Wear suitable 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 [sex: M] 1902 mg/kg (O’Donoghue, 1979) oral-mouse LD50 [sex: F] > 500 mg/kg (Eli Lilly & Co., 1992) oral-rat LD50 [sex: M] 1131 mg/kg (O’Donoghue, 1979) gavage-rat LD50 [sex: M,F] 3120 mg/kg (Younger, 1964) intraperitoneal-mouse LD50 100 mg/kg National Technical Information Service. Vol. AD277-689 oral-mouse LD50 420 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. oral-rat LD50 1400 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. | |
| Dermal Toxicity: | |
| skin-guinea pig LD50 > 20 ml/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. subcutaneous-rabbit LD50 830 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. skin-guinea pig LD50 > 20 mL/kg National Technical Information Service. Vol. OTS0555960 subcutaneous-rabbit LD50 830 mg/kg "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1089, 1986. | |
| Inhalation Toxicity: | |
| inhalation-mouse LC50 9500 mg/m3/2H Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. inhalation-rat LCLo 2000 ppm/6H Toxicologist. Vol. 8, Pg. 141, 1988. | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for thiophene usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.12 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 78 (μg/person/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 0.20000 | 1.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.10000 | 0.50000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.20000 | 1.00000 | |
| Processed fruit (04.1): | 0.20000 | 1.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.20000 | 1.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.10000 | 0.50000 | |
| Bakery wares (07.0): | 0.20000 | 1.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.10000 | 0.20000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.10000 | 0.20000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.10000 | 0.50000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 0.20000 | 1.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.10000 | 0.50000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.20000 | 1.00000 | |
| Ready-to-eat savouries (15.0): | 0.40000 | 2.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.10000 | 0.50000 | |
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 |
| NIOSH International Chemical Safety Cards:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):110-02-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8030 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2414 |
| WGK Germany:3 |
| thiophene |
| Chemidplus:0000110021 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:110-02-1 |