| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 91418-25-6 |
| FDA UNII: | 7W4J428G2M |
| Category: | flavor and fragrance agents |
| IUPAC Name: | (E+Z)-4,8-dimethyl-3,7-nonadien-2-yl acetate |
| InChI : | InChI=1/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3/b11-9+ |
| Std.InChI: | InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3/b11-9+ |
| InChIKey : | AZPPBYINNXLPQZ-PKNBQFBNBU |
| Std.InChIKey: | AZPPBYINNXLPQZ-PKNBQFBNSA-N |
| SMILES : | CC(\C=C(/C)\CCC=C(C)C)OC(=O)C |
| Molar Refractivity : | 63.81 ± 0.3 cm3 (est) |
| Parachor : | 538.2 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.458 ± 0.02 (est) |
| Surface Tension : | 28.0 ± 3.0 dyne/cm (est) |
| Density : | 0.899 ± 0.06 g/cm3 (est) |
| Polarizability : | 25.29 ± 0.5 10-24cm3 (est) |
| 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: | 1847 (+/-)-cis and trans-4,8-dimethyl-3,7-nonadien-2-yl acetate |
| DG SANTE Food Flavourings: | 09.936 (+/-)-trans- and cis-4,8-dimethyl-3,7-nonadien-2-yl acetate |
| FEMA Number: | 4103 (+/-)-trans- and cis-4,8-dimethyl-3,7-nonadien-2-yl acetate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 91418-25-6 ; (+/-)-TRANS- AND CIS-4,8-DIMETHYL-3,7-NONADIEN-2-YL ACETATE |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.89000 to 0.90000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.406 to 7.489 |
| Refractive Index: | 1.45100 to 1.45900 @ 20.00 °C. |
| Boiling Point: | 276.00 to 277.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 75.00 to 83.00 °C. @ 2.00 mm Hg |
| Vapor Pressure: | 0.005000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 201.00 °F. TCC ( 93.89 °C. ) |
| logP (o/w): | 4.452 (est) |
| Soluble in: | |
| alcohol | |
| water, 2.565 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| 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 | |
| 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 (E+Z)-4,8-dimethyl-3,7-nonadien-2-yl acetate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.20 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 19 (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: | - | - | |
| beverages(nonalcoholic): | 2.00000 | 10.00000 | |
| beverages(alcoholic): | 5.00000 | 50.00000 | |
| breakfast cereal: | 5.00000 | 25.00000 | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 5.00000 | 20.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | 2.00000 | 10.00000 | |
| gelatins / puddings: | 5.00000 | 20.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 5.00000 | 25.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | 2.00000 | 20.00000 | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 5.00000 | 25.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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): | 0.00050 | 0.02500 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.00050 | 0.02500 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.00500 | 0.25000 | |
| Processed fruit (04.1): | 0.00050 | 0.02500 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.00050 | 0.02500 | |
| Confectionery (05.0): | 0.05000 | 2.50000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 0.00500 | 0.25000 | |
| Meat and meat products, including poultry and game (08.0): | 0.00050 | 0.02500 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.00050 | 0.02500 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.00050 | 0.02500 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.05000 | 2.50000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.05000 | 2.50000 | |
| Ready-to-eat savouries (15.0): | 0.00050 | 0.02500 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.00050 | 0.02500 | |
| 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): |
| Scientific Opinion on Flavouring Group Evaluation 206 (FGE.206): Consideration of genotoxicity data on representatives for 12 alpha,beta-unsaturated ketones and precursors from chemical subgroup 1.2.3 of FGE.19 by EFSA View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 1 (FGE.63Rev1): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 (2012) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 2 (FGE.63Rev2): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 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 :5365819 |
| National Institute of Allergy and Infectious Diseases:Data |
| [(3E)-4,8-dimethylnona-3,7-dien-2-yl] acetate |
| Chemidplus:0091418256 |
| [(3E)-4,8-dimethylnona-3,7-dien-2-yl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5365819 |
| Pubchem (sid): | 135272335 |
| (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): | Search |
| FooDB: | FDB009325 |
| ChemSpider: | View |
| FL | citrus |
| FL | grapefruit |
| FL | lemon |
| FL | orange |
| not found in nature |
| acetate, (1,3,7-trimethyl-2,6-octadienyl) ester | |
| acetic acid, 1,3,7-trimethylocta-2,6-dienyl ester | |
| (E+Z)-4,8- | dimethyl-3,7-nonadien-2-ol acetate |
| (+/-)-cis and trans-4,8- | dimethyl-3,7-nonadien-2-yl acetate |
| (+/-)-trans- and cis-4,8- | dimethyl-3,7-nonadien-2-yl acetate |
| [(3E)-4,8- | dimethylnona-3,7-dien-2-yl] acetate |
| None found yet. Try the PubMed Search. |
