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methyl heptadienone
General Material Information
| Preferred name | methyl heptadienone |
| Trivial Name | 6-Methylhepta-3,5-dien-2-one |
| Short Description | 6-methyl-3,5-heptadien-2-one |
| Formula | C8 H12 O |
| CAS Number | 1604-28-0 |
| FEMA Number | 3363 |
| Flavis Number | 7.099 |
| ECHA Number | 216-507-7 |
| FDA UNII | P7CMP2E76C |
| Nikkaji Number | J195.217J |
| MDL | MFCD00043647 |
| COE Number | 11143 |
| xLogP3-AA | 2.00 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1134 6-methyl-3,5-heptadien-2-one |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 1604-28-0 ; 6-METHYL-3,5-HEPTADIEN-2-ONE |
| 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 |
Literature & References
| 6-methylhepta-3,5-dien-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1604-28-0 |
| Pubchem (cid): | 5370101 |
| Pubchem (sid): | 135020864 |
| Pherobase: | View |
| Publications by US Patents | |
| 3,937,228 - Aromatic compositions | |
| Flavoring phenol or phenol derivative containing food or feed with cycloaliphatic derivatives | |
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): | HMDB31582 |
| FooDB: | FDB008208 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 124.18283843994 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.447 to 7.481 |
| Refractive Index | 1.528 to 1.537 @ 20 °C |
| Vapor Pressure | 0.464 mmHg @ 25 °C |
| Flash Point TCC Value | 80.56 °C TCC |
| logP (o/w) | 1.679 est |
| Solubility | |
| alcohol | Yes |
| water, very slightly | Yes |
| water, 1454 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Spicy | |
| cinnamon, coconut, spicy, woody, sweet, weedy, green, cooling, herbal | |
| Odor strength | medium , recommend smelling in a 1.00 % solution or less |
| Substantivity | 48 hour(s) at 100.00 % |
| Luebke, William tgsc, (1988) | At 1.00 % in dipropylene glycol. cinnamon coconut spice woody sweet weedy |
| Mosciano, Gerard P&F 17, No. 3, 57, (1992) | Sweet, green, spice-like with a cooling herbaceous nuance |
| Flavor Type: Green | |
| green, sweet, brown, herbal | |
| Mosciano, Gerard P&F 17, No. 3, 57, (1992) | At 30.00 ppm. Green, sweet, with a brown herbal aftertaste |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Cinnamon, Coconut, Melon, Spice |
| Flavoring purposes | Tea herbal tea |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| 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 | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| IFRA Critical Effect: | |||
| Dermal sensitization | |||
| View the IFRA Standard | |||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 0.0085 % | |||
| Category 2: Products applied to the axillae | |||
| 0.0025 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.051 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.047 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 0.012 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.012 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.012 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.012 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.028 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.096 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.096 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.005 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 0.092 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 0.33 % | |||
| Category 10B: Household aerosol/spray products | |||
| 0.33 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 0.18 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.18 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 13.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 5.00 (μg/capita/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: 6 | |||
| Click here to view publication 6 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.30000 | |
| beverages(nonalcoholic): | - | 0.05000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.10000 | |
| fruit ices: | - | 0.10000 | |
| gelatins / puddings: | - | 0.05000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 0.15000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | 0.05000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| 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): | 0.05000 | 0.05000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 0.50000 | 2.00000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 1.10000 | 9.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 1.00000 | 4.50000 | |
| Bakery wares (07.0): | 1.00000 | 4.50000 | |
| Meat and meat products, including poultry and game (08.0): | - | - | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.50000 | 2.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 1.00000 | 4.50000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.05000 | 0.05000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | - | - | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
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): |
| List of apha, beta-Unsaturated Aldehydes and Ketones representative of FGE.19 substances for Genotoxicity Testing [1] - Statement of the Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf |
| 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 |
| Safety and efficacy of saturated and unsaturated aliphatic secondary alcohols, ketones and esters with esters containing secondary alcohols belonging to chemical group 5 when used as flavourings for all animal species View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): 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 Substance Registry Services (TSCA):1604-28-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5370101 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WGK Germany:2 |
| 6-methylhepta-3,5-dien-2-one |
| Chemidplus:0001604280 |