Articles:
3-pinanone
Notes:
Used as a food additive [EAFUS]
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| CAS Number: | 18358-53-7 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 242-228-5 | |
| Nikkaji Web: | J1.824.679A | |
| CoE Number: | 11125 | |
| XlogP3-AA: | 2.20 (est) | |
| Molecular Weight: | 152.23672000 | |
| Formula: | C10 H16 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Mixture of diastereoisomers. Approx. 25 % of each (EFFA, 2012g). | |
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 |
| JECFA Food Flavoring: | 1868 3-pinanone |
| DG SANTE Food Flavourings: | 07.171 isopinocamphone |
| FEMA Number: | 4198 3-pinanone |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 18358-53-7 ; 3-PINANONE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.96300 to 0.96900 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.013 to 8.063 |
| Refractive Index: | 1.47200 to 1.47800 @ 20.00 °C. |
| Boiling Point: | 207.00 to 209.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 69.00 to 71.00 °C. @ 5.00 mm Hg |
| Vapor Pressure: | 0.213000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 163.00 °F. TCC ( 72.78 °C. ) |
| logP (o/w): | 2.343 (est) |
| Soluble in: | |
| alcohol | |
| water | |
| water, 199.9 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: woody | |
| Odor Strength: | medium |
| cedar camphoreous | |
| Odor Description: at 100.00 %. | cedar camphoreous |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 2,6,6-trimethylbicyclo[2.2.1]heptan-3-one |
| Parchem |
| isopinocamphone |
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 isopinocamphone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.024 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1000 (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: 22 | |||
| Click here to view publication 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 | |
| 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): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 10.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 1.00000 | 5.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 1.00000 | 5.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 2.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 3.00000 | 15.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | - | - | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 5.00000 | 25.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 2.00000 | 10.00000 | |
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 47, (FGE.47)[1] - Bicyclic secondary alcohols, ketones and related esters from chemical group 8 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Flavouring Group Evaluation 87, (FGE.87)[1] - Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47 (2008) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 47, Revision 1 (FGE.47Rev1): Bi- and tricyclic secondary alcohols, ketones and related esters from chemical group 8 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 : | 86707 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 2,6,6-trimethylbicyclo[2.2.1]heptan-3-one | |
| Chemidplus: | 0018358537 |
References:
| Leffingwell: | Chirality or Article |
| 2,6,6-trimethylbicyclo[2.2.1]heptan-3-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 86707 |
| Pubchem (sid): | 135044289 |
| 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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB35656 |
| FooDB: | FDB014371 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
| For Odor | ||
| amber | ||
| amber decane | FR | |
| ambroxide | FL/FR | |
| balsamic | ||
| hemlock western oil (tsuga heterophylla) canada | FR | |
| herbal | ||
| rosemary absolute | FL/FR | |
| thujonic | ||
| cedarleaf oil terpeneless | FR | |
| cedarleaf oil western red | FR | |
| woody | ||
| amber decatriene | FR | |
| ambrene acetal | FR | |
| amyris acetate | FR | |
| caryophyllene alcohol acetate | FR | |
| cedanol | FR | |
| cedar cyclododecatriene | FR | |
| cedarwood oil atlanta | FR | |
| cedarwood oil himalaya | FR | |
| cedarwood oil texas | FR | |
| cedarwood oil virginia | FR | |
| (R)- | cedralone | FR |
| cedrela wood oil | FR | |
| alpha- | cedrene | FL/FR |
| cedrenol | FL/FR | |
| cedrenyl acetate | FR | |
| cedrol | FL/FR | |
| cedryl acetate | FL/FR | |
| sugi wood oil | FR | |
| thujopsis dolabrata wood oil | FR | |
| woody acetate | FR | |
| woody dodecane | FR | |
| woody ether | FR | |
| For Flavor | ||
| No flavor group found for these | ||
| ambroxide | FL/FR | |
| alpha- | cedrene | FL/FR |
| herbal | ||
| rosemary absolute | FL/FR | |
| woody | ||
| cedrenol | FL/FR | |
| cedrol | FL/FR | |
| cedryl acetate | FL/FR | |
Potential Uses:
Occurrence (nature, food, other): note
| apricot fruit - up to 2.2 mg/kg Search Trop Picture | |
| bergamot mint oil @ 0.0-0.2% Data GC Search Trop Picture | |
| castoreum Search PMC Picture | |
| cistus oil @ 0.7% Data GC Search Trop Picture | |
| hyssop oil @ 17.4% Data GC Search Trop Picture | |
| hyssop oil CO2 extract @ 16.5% Data GC Search Trop Picture | |
| labdanum leaf oil @ 0.50% Data GC Search Trop Picture | |
| lime oil distilled peru @ 0.05% Data GC Search Trop Picture | |
| mandarin oil uruguay @ 0.01-0.02% Data GC Search Trop Picture | |
| nepeta denudata benth. oil iran @ 0.30% Data GC Search Trop Picture | |
| patchouli oil china @ 0.01% Data GC Search Trop Picture | |
| rosemary oil france @ 0.06-0.58% Data GC Search Trop Picture | |
| rosemary oil morocco @ 0.04-0.13% Data GC Search Trop Picture | |
| wormwood oil italy @ trace% Data GC Search Trop Picture |
Synonyms:
| dihydropinocarvone | |
| 3- | pinanone |
| 2,6,6- | trimethyl bicyclo(3.1.1)heptan-3-one |
| 2,6,6- | trimethylbicyclo[2.2.1]heptan-3-one |