| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 2432-83-9 |
| FDA UNII: | Search |
| Category: | flavoring agents |
| IUPAC Name: | S-methyl octane thioate |
| InChI : | InChI=1/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 |
| Std.InChI: | InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 |
| InChIKey : | UKPKZMMTLNIPKR-UHFFFAOYAO |
| Std.InChIKey: | UKPKZMMTLNIPKR-UHFFFAOYSA-N |
| SMILES : | CCCCCCCC(=O)SC |
| Molar Refractivity : | 51.77 ± 0.3 cm3 (est) |
| Parachor : | 445.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.462 ± 0.02 (est) |
| Surface Tension : | 31.5 ± 3.0 dyne/cm (est) |
| Density : | 0.926 ± 0.06 g/cm3 (est) |
| Polarizability : | 20.52 ± 0.5 10-24cm3 (est) |
| 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 |
| DG SANTE Food Flavourings: | 12.282 S-methyl octanethioate |
| Assay: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92200 to 0.92400 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.672 to 7.689 |
| Refractive Index: | 1.46400 to 1.46500 @ 20.00 °C. |
| Boiling Point: | 228.00 to 230.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.072000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 178.00 °F. TCC ( 81.11 °C. ) |
| logP (o/w): | 3.913 (est) |
| Soluble in: | |
| alcohol | |
| water, 115.1 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for S-methyl octane thioate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.24 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 8000 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| 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 | 2.50000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.20000 | 2.50000 | |
| Edible ices, including sherbet and sorbet (03.0): | 1.00000 | 25.00000 | |
| Processed fruit (04.1): | 0.20000 | 2.50000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.20000 | 2.50000 | |
| Confectionery (05.0): | 20.00000 | 250.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 4.00000 | 50.00000 | |
| Bakery wares (07.0): | 2.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.20000 | 2.50000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.20000 | 2.50000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.20000 | 2.50000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 20.00000 | 250.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 20.00000 | 250.00000 | |
| Ready-to-eat savouries (15.0): | 0.20000 | 2.50000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.20000 | 2.50000 | |
| 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, 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 |
| Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): 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 Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): 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 |
| 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 :546377 |
| National Institute of Allergy and Infectious Diseases:Data |
| S-methyl octanethioate |
| S-methyl octanethioate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 546377 |
| Pubchem (sid): | 10345422 |
| (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 |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| None Found |
| S- | methyl octanethioate |
| S- | methyl thiooctanoate |
| octane thioic acid S-methyl ester | |
| octanethioic acid S-methyl ester |
| None found yet. Try the PubMed Search. |
