| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 67715-80-4 |
| FDA UNII: | 40P17KW8WL |
| CoE Number: | 11540 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | 2-tropical oxathiane |
| InChI : | InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 |
| Std.InChI: | InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 |
| InChIKey : | GKGOLPMYJJXRGD-UHFFFAOYAU |
| Std.InChIKey: | GKGOLPMYJJXRGD-UHFFFAOYSA-N |
| SMILES : | CCCC1CCOC(S1)C |
| MDL: | MFCD00673203 |
| Molar Refractivity : | 46.88 ± 0.3 cm3 (est) |
| Parachor : | 403.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.460 ± 0.02 (est) |
| Surface Tension : | 30.9 ± 3.0 dyne/cm (est) |
| Density : | 0.973 ± 0.06 g/cm3 (est) |
| Polarizability : | 18.58 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| 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 |
| JECFA Food Flavoring: | 464 2-methyl-4-propyl-1,3-oxathiane |
| DG SANTE Food Flavourings: | 16.030 2-methyl-4-propyl-1,3-oxathiane |
| FEMA Number: | 3578 2-methyl-4-propyl-1,3-oxathiane |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 67715-80-4 ; 2-METHYL-4-PROPYL-1,3-OXATHIANE |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 200.00 to 201.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 89.00 to 90.00 °C. @ 12.00 mm Hg |
| Vapor Pressure: | 0.123000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 5.5 ( Air = 1 ) |
| Flash Point: | 122.00 °F. TCC ( 50.00 °C. ) |
| logP (o/w): | 2.990 (est) |
| Soluble in: | |
| alcohol | |
| oils | |
| water, 672.1 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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: | |
| gavage-rat LD50 6000 mg/kg Estimated value (BIBRA, 1976) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 2-tropical oxathiane usage levels up to: | |||
| 0.5000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.30 (μg/capita/day) | ||
| Structure Class: | II | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 11 | |||
| Click here to view publication 11 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.10000 | |
| beverages(nonalcoholic): | - | 0.05000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.10000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 0.10000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 0.10000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | 0.10000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :101010 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1993 |
| WGK Germany:3 |
| 2-methyl-4-propyl-1,3-oxathiane |
| Chemidplus:0067715804 |
| 2-methyl-4-propyl-1,3-oxathiane | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 67715-80-4 |
| Pubchem (cid): | 101010 |
| Pubchem (sid): | 135058324 |
| (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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31572 |
| FooDB: | FDB008189 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 2-Methyl-4-propyl-1,3-oxathiane |
| FR | aldehydic |
| FL | fruit tropical fruit |
| FR | green |
| FR | jasmin |
| FR | lily of the valley |
| natural | |
| FR | passion fruit |
| FR | rose |
| FL | tropical |
| maracuya compound | |
| 2- | methyl-4-propyl -1.3-oxathiane 1% in PG, natural |
| 2- | methyl-4-propyl-1,3-oxathiane |
| 2- | methyl-4-propyl-1,3-oxathiane (cis- and trans- mixture) |
| 2- | methyl-4-propyl-1,3-oxathiane 0.1% in PG, natural |
| 2- | methyl-4-propyl-1,3-oxathiane 1% in ethanol, natural |
| 2- | methyl-4-propyl-1,3-oxathiane 10% in ethanol, natural |
| 2- | methyl-4-propyl-1,3-oxathiane natural |
| 2- | methyl-4-propyl-1,3-oxathiane, 50% in TEC |
| 2- | methyl-4-propyl-1,3-oxathiane, tech grade |
| 2- | methyl-4-propyl-1.3-oxathiane natural |
| 1,3- | oxathiane, 2-methyl-4-propyl- |
| tropathiane (Frutarom) |
