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methyl benzoxole
General Material Information
| Preferred name | methyl benzoxole |
| Trivial Name | 2-Methylbenzoxazole |
| Short Description | 2-methyl-4,5-benzooxazole |
| Formula | C8 H7 N O |
| CAS Number | 95-21-6 |
| FEMA Number | 4398 |
| Flavis Number | 13.154 |
| ECHA Number | 202-399-9 |
| FDA UNII | Z0P021V3TI |
| Nikkaji Number | J36.854G |
| Beilstein Number | 0112297 |
| MDL | MFCD00005771 |
| xLogP3-AA | 2.20 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1557 2-methyl-4,5-benzo-oxazole |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 95-21-6 ; 2-METHYL-4,5-BENZOXAZOLE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 2-methyl-1,3-benzoxazole | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 95-21-6 |
| Pubchem (cid): | 7225 |
| Pubchem (sid): | 134971725 |
| Publications by Info | |
| miscellaneous nitrogen derivatives | |
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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | HMDB32390 |
| FooDB: | FDB009816 |
| Export Tariff Code: | 2932.99.9090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| BOC Sciences | Grau Aromatics |
| Penta International | Santa Cruz Biotechnology |
| Sigma-Aldrich: Aldrich | SRS Aromatics |
| TCI AMERICA | Penta International Corporation |
| SRS Aromatics Ltd |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 133.14999389648 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 9.228 to 9.278 |
| Refractive Index | 1.544 to 1.55 @ 20 °C |
| Melting Point | 8 to 10°C @ 760 mm Hg |
| Boiling Point | 199 to 201°C @ 760 mm Hg |
| Vapor Pressure | 0.458 mmHg @ 25 °C |
| Flash Point TCC Value | 75 °C TCC |
| logP (o/w) | 1.629 est |
| Solubility | |
| alcohol | Yes |
| water, 1038 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Tobacco | |
| tobacco, burnt, phenolic, meaty, powdery, capers | |
| Odor strength | high , recommend smelling in a 0.10 % solution or less |
| Substantivity | 9 hour(s) at 0.10 % in dipropylene glycol |
| Luebke, William tgsc, (2008) | At 0.10 % in dipropylene glycol. tobacco burnt phenolic meaty powdery capers |
| Flavor Type: Nutty | |
| nutty, hazelnut, tobacco, burnt, meaty, brothy, roasted, phenolic | |
| Luebke, William tgsc, (2008) | Nutty hazelnut tobacco burnt meaty brothy roasted phenolic |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Floral, Tobacco |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| 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 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 1100 mg/kg Luebke, William tgsc, (2008) intraperitoneal-mouse LD50 400 mg/kg Luebke, William tgsc, (2008) oral-mouse LD40 1100 mg/kg Journal of the American Chemical Society. Vol. 67, Pg. 905, 1945. intraperitoneal-mouse LD50 400 mg/kg National Technical Information Service. Vol. AD277-689 | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| 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 methyl benzoxole usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.021 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | ND (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 96 (μg/person/day) | ||
| Threshold of Concern: | 540 (μg/person/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: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.40000 | 2.00000 | |
| beverages(nonalcoholic): | 0.20000 | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 0.20000 | 1.00000 | |
| cheese: | 0.40000 | 2.00000 | |
| chewing gum: | - | - | |
| condiments / relishes: | 0.20000 | 1.00000 | |
| confectionery froastings: | 0.40000 | 2.00000 | |
| egg products: | - | - | |
| fats / oils: | 0.20000 | 1.00000 | |
| fish products: | 0.10000 | 0.40000 | |
| frozen dairy: | 0.40000 | 2.00000 | |
| fruit ices: | 0.40000 | 2.00000 | |
| gelatins / puddings: | 1.00000 | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 5.00000 | |
| hard candy: | - | - | |
| imitation dairy: | 0.40000 | 2.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | 1.00000 | 5.00000 | |
| meat products: | 0.10000 | 0.40000 | |
| milk products: | 0.40000 | 2.00000 | |
| nut products: | - | - | |
| other grains: | 0.20000 | 1.00000 | |
| poultry: | 0.10000 | 0.40000 | |
| processed fruits: | 0.30000 | 1.50000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.20000 | 1.00000 | |
| snack foods: | 0.20000 | 1.00000 | |
| soft candy: | - | - | |
| soups: | 0.20000 | 1.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.20000 | 1.00000 | |
| 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): | 0.40000 | 2.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.20000 | 1.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.40000 | 2.00000 | |
| Processed fruit (04.1): | 0.30000 | 1.50000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.40000 | 2.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.20000 | 1.00000 | |
| Bakery wares (07.0): | 0.40000 | 2.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.10000 | 0.40000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.10000 | 0.40000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.20000 | 1.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 0.40000 | 2.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | - | - | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.40000 | 2.00000 | |
| Ready-to-eat savouries (15.0): | 1.00000 | 5.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.20000 | 1.00000 | |
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 85: Consideration of miscellaneous nitrogen-containing substances evaluated by JECFA (65th meeting)[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 67 (FGE.67): Consideration of 40 furan-substituted aliphatic hydrocarbons, alcohols, aldehydes, ketones, carboxylic acids and related esters, sulfides, disulfides and ethers evaluated by JECFA at the 65th meeting (JECFA, 2006b) and re-evaluated at the 69th meeting (JECFA, 2009c) View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):95-21-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7225 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1760 |
| WGK Germany:3 |
| 2-methyl-1,3-benzoxazole |
| Chemidplus:0000095216 |
| RTECS:DM4850000 for cas# 95-21-6 |