Articles:
| PubMed: | Metabolism and mode of action of cis- and trans-3-pinanones (the active ingredients of hyssop oil). |
bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1a,2a,5a)-
Notes:
None found
| CAS Number: | 15358-88-0 |  3D/inchi
|
| Other(deleted CASRN): | 24558-58-5 | |
| ECHA EINECS - REACH Pre-Reg: | 239-394-6 | |
| FDA UNII: | Q366628FXX | |
| Nikkaji Web: | J216.008K | |
| XlogP3-AA: | 2.30 (est) | |
| Molecular Weight: | 152.23672000 | |
| Formula: | C10 H16 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: natural substances and extractives
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 |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 212.00 to 213.00 °C. @ 760.00 mm Hg (est) |
| Vapor Pressure: | 0.177000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 163.00 °F. TCC ( 72.80 °C. ) (est) |
| logP (o/w): | 2.343 (est) |
| Soluble in: | |
| water, 199.9 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| None found |
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: | natural substances and extractives | ||
| Recommendation for cis-isopinocamphone usage levels up to: | |||
| not for fragrance use. | |||
| 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: | 5.00000 | 25.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 2.00000 | 10.00000 | |
| cheese: | 3.00000 | 15.00000 | |
| chewing gum: | - | - | |
| condiments / relishes: | 2.00000 | 10.00000 | |
| confectionery froastings: | 4.00000 | 20.00000 | |
| egg products: | - | - | |
| fats / oils: | 2.00000 | 10.00000 | |
| fish products: | 1.00000 | 5.00000 | |
| frozen dairy: | 3.00000 | 15.00000 | |
| fruit ices: | 3.00000 | 15.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 5.00000 | 25.00000 | |
| imitation dairy: | 3.00000 | 15.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 1.00000 | 5.00000 | |
| milk products: | 3.00000 | 15.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | 1.00000 | 5.00000 | |
| processed fruits: | 2.00000 | 10.00000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 2.00000 | 10.00000 | |
| snack foods: | - | - | |
| soft candy: | 5.00000 | 25.00000 | |
| soups: | 2.00000 | 10.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 2.00000 | 10.00000 | |
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 15358-88-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 84532 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (1R,4S,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one | |
| Chemidplus: | 0015358880 |
References:
| Leffingwell: | Chirality or Article |
| (1R,4S,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 84532 |
| Pubchem (sid): | 135041790 |
| 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 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| bay laurel Search Trop Picture | |
| calamintha grandiflora Search Trop Picture | |
| chloranthus spicatus Search Trop Picture | |
| magnolia southern magnolia Search Trop Picture | |
| rosemary Search Trop Picture | |
| rosemary oil egypt @ 1.22% Data GC Search Trop Picture | |
| tagete oil CO2 extract @ 0.30% Data GC Search Trop Picture |
Synonyms:
| bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1a,2a,5a)- | |
| bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1a,2a,5a)- | |
| cis-3- | pinanone |
| (1)-(1alpha,2beta,5alpha)-2,6,6- | trimethyl bicyclo(3.1.1)heptan-3-one |
| (1R,2R,5S)-2,6,6- | trimethyl bicyclo(3.1.1)heptan-3-one |
| (1R,4S,5S)-4,6,6- | trimethylbicyclo[3.1.1]heptan-3-one |