Articles:
(3S,3aS,7aR)-3a,4,5,7a-tetrahydro-3,6-dimethyl benzofuran-2(3H)-one
Notes:
None found
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| CAS Number: | 182699-77-0 |  3D/inchi
|
| FDA UNII: | PBI72OD596 | |
| Nikkaji Web: | J2.095.802B | |
| XlogP3-AA: | 1.70 (est) | |
| Molecular Weight: | 166.21998000 | |
| Formula: | C10 H14 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance 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:
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 285.00 to 286.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.003000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 239.00 °F. TCC ( 115.00 °C. ) |
| logP (o/w): | 1.634 (est) |
| Soluble in: | |
| water, 1834 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: coconut | |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
| coconut dill spicy sweet | |
| Odor Description: at 10.00 % in dipropylene glycol. | coconut dill spicy sweet |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3A,4,5,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(3H)-ONE 95% |
Safety Information:
| 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 | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for wine lactone usage levels up to: | |||
| 0.5000 % in the fragrance concentrate. | |||
| 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: 22 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 1.00000 | 5.00000 | |
| beverages(nonalcoholic): | 0.50000 | 5.00000 | |
| beverages(alcoholic): | 2.00000 | 10.00000 | |
| breakfast cereal: | 2.00000 | 10.00000 | |
| cheese: | 0.50000 | 2.00000 | |
| chewing gum: | 1.00000 | 10.00000 | |
| condiments / relishes: | 5.00000 | 20.00000 | |
| confectionery froastings: | 2.00000 | 10.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.50000 | 5.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 2.00000 | 10.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 1.00000 | 10.00000 | |
| imitation dairy: | 1.00000 | 10.00000 | |
| instant coffee / tea: | 1.00000 | 10.00000 | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 0.50000 | 2.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 50.00000 | 200.00000 | |
| snack foods: | - | - | |
| soft candy: | 2.00000 | 10.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| 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 : | 6430321 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| (3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one |
References:
| Leffingwell: | Chirality or Article |
| (3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 6430321 |
| Pubchem (sid): | 10546747 |
| Flavornet: | 182699-77-0 |
| Pherobase: | View |
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 |
| HMDB (The Human Metabolome Database): | Search |
| FooDB: | FDB000878 |
| 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 |
Potential Blenders and core components note
Potential Uses:
| citrus | FR | |
| coconut | FR | |
| herbal | FR | |
| tonka bean | FR | |
| wine | FR |
Occurrence (nature, food, other): note
| wine Search Picture |
Synonyms:
| (3R,3aR,7aS)-3,6- | dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one |
| (3S,3aS,7aR)-3a,4,5,7a- | tetrahydro-3,6-dimethyl benzofuran-2(3H)-one |