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octahydrocoumarin
General Material Information
| Preferred name | octahydrocoumarin |
| Trivial Name | Octahydrocoumarin |
| Short Description | bicyclononalactone (IFF) |
| Formula | C9 H14 O2 |
| CAS Number | 4430-31-3 |
| FEMA Number | 3791 |
| Flavis Number | 13.161 |
| ECHA Number | 224-623-4 |
| FDA UNII | H6VNF31DVW |
| Nikkaji Number | J38.333C |
| MDL | MFCD00221714 |
| COE Number | 13161 |
| xLogP3-AA | 1.90 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1166 octahydrocoumarin |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 4430-31-3 ; OCTAHYDROCOUMARIN |
| 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 |
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): | HMDB37276 |
| FooDB: | FDB016294 |
| Export Tariff Code: | 2932.29.6000 |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 154.208984375 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 9.087 to 9.136 |
| Refractive Index | 1.484 to 1.499 @ 20 °C |
| Boiling Point | 144 to 146°C @ 16 mm Hg |
| Boiling Point | 293 to 294°C @ 760 mm Hg |
| Vapor Pressure | 0.006 mmHg @ 25 °C |
| Flash Point TCC Value | 151.67 °C TCC |
| logP (o/w) | 2.52 |
| Shelf life | 36 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| water, 3462 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| alcoholic fine fragrance | Good |
| cold wave lotion | Good |
| inorganic acid cleaner | Good |
| perborate powder detergent | Good |
| soap | Good |
| toiletry application | Good |
| deo stick | Unspecified |
| fabric softener | Unspecified |
| hard surface cleaner | Unspecified |
| non-discoloring | Unspecified |
| shampoo | Unspecified |
| antiperspirant | Fair |
| liquid detergent | Fair |
| hypochlorite bleach | Poor |
Organoleptic Properties
| Odor Type: Tonka | |
| sweet, herbal, coumarinic, tonka, woody, creamy, lactonic, coconut, milky, vanilla | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 400 hour(s) at 100.00 % |
| Luebke, William tgsc, (1987) | At 10.00 % in dipropylene glycol. sweet herbal coumarin tonka woody |
| Mosciano, Gerard P&F 26, No. 3, 80, (2001) | At 1.00 %. Sweet, creamy, lactonic, coconut, coumarin, with milky and creamy vanilla nuances |
| Flavor Type: Coconut | |
| lactonic, coconut, creamy, sweet, dairy, vanilla, coumarinic | |
| Mosciano, Gerard P&F 26, No. 3, 80, (2001) | At 5.00 - 10.00 ppm. Lactonic, coconut, creamy, sweet, with dairy vanilla and coumarin nuances |
Potential Uses
| Applications | |
| Odor purposes | Amber , Balsam , Coconut , Coconut tropical coconut , Hawthorn , Hay new mown hay , Herbal , Moss , Spice , Tonka bean , Vanilla , Woody |
| Flavoring purposes | Chocolate cacao , Nut |
| Other purposes | Warm |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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 - Wear suitable protective clothing. | |
| 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-rat LD50 3900 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 3500 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982. | |
| 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 octahydrocoumarin usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.30 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.07 (μg/capita/day) | ||
| Structure Class: | III | ||
| 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: 16 | |||
| Click here to view publication 16 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 15.00000 | 25.00000 | |
| beverages(nonalcoholic): | 1.00000 | 3.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 10.00000 | 55.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 2.00000 | 10.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 2.00000 | 10.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 2.00000 | 20.00000 | |
| imitation dairy: | 1.00000 | 5.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 1.00000 | 5.00000 | |
| nut products: | 5.00000 | 20.00000 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 5.00000 | 15.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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 80 (FGE.80) - Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008) View page or View pdf |
| Flavouring Group Evaluation 80, Revision 1 (FGE.80Rev1): Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 96 (FGE.96): Consideration of 88 flavouring substances considered by EFSA for which EU production volumes / anticipated production volumes have been submitted on request by DG SANCO. Addendum to FGE. 51, 52, 53, 54, 56, 58, 61, 62, 63, 64, 68, 69, 70, 71, 73, 76, 77, 79, 80, 83, 84, 85 and 87. View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):4430-31-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :20487 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one |
| Chemidplus:0004430313 |
| RTECS:GN8261500 for cas# 4430-31-3 |