Articles:
2,5,5-trimethyl-1,6-heptadien-4-one
Notes:
None found
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 546-49-6 3,3,6-Trimethylhepta-1,5-dien-4-one
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 546-49-6 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 208-903-3 | |
| FDA UNII: | 0JA03K53PD | |
| Nikkaji Web: | J11.568A | |
| Beilstein Number: | 1701720 | |
| MDL: | MFCD00151948 | |
| XlogP3-AA: | 3.10 (est) | |
| Molecular Weight: | 152.23672000 | |
| Formula: | C10 H16 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
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 |
| DG SANTE Food Flavourings: | 07.204 3,3,6-trimethylhepta-1,5-dien-4-one |
Physical Properties:
| Appearance: | pale yellow to yellow green clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.86700 to 0.87300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.214 to 7.264 |
| Refractive Index: | 1.46200 to 1.46800 @ 20.00 °C. |
| Boiling Point: | 181.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.339000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 135.00 °F. TCC ( 57.22 °C. ) |
| logP (o/w): | 2.284 (est) |
| Shelf Life: | 24.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Soluble in: | |
| alcohol | |
| water, 172 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: herbal | |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
| herbal honey minty berry | |
| Odor Description: at 100.00 %. | herbal honey mint berry |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3,3,6-Trimethylhepta-1,5-dien-4-one |
| Sigma-Aldrich |
| For experimental / research use only. |
| Artemisia ketone purum, ≥97.0% (GC) |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
|
S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. | |
| 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 artemisyl ketone usage levels up to: | |||
| 0.8000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1600 (μg/person/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| 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 | 10.00000 | |
| 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): | 2.00000 | 10.00000 | |
| 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): | |
| 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 7, Revision 4 (FGE.07Rev4): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 7, Revision 5 (FGE.07Rev5): saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 546-49-6 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 68346 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 1224 |
| WGK Germany: | 3 |
| 3,3,6-trimethylhepta-1,5-dien-4-one | |
| Chemidplus: | 0000546496 |
References:
| 3,3,6-trimethylhepta-1,5-dien-4-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 68346 |
| Pubchem (sid): | 135024346 |
| Flavornet: | 546-49-6 |
| 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 |
| FooDB: | FDB014849 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| berry | FR | |
| herbal | FR | |
| honey | FR | |
| mint | FR |
Occurrence (nature, food, other): note
| achillea tenuifolia lam. flower oil iran @ 1.00% Data GC Search Trop Picture | |
| artemisia annua Search Trop Picture | |
| chamomile flower oil germany @ 0.51% Data GC Search Trop Picture | |
| layana oil wild zimbabwe @ 6.30-14.90% Data GC Search Trop Picture | |
| layana oil zimbabwe @ 0.1% Data GC Search Trop Picture | |
| santolina oil @ 2.49% Data GC Search Trop Picture | |
| sunflower flower Search Trop Picture | |
| tagete flower oil rwanda @ 0.30% Data GC Search Trop Picture | |
| tagete oil rwanda @ 0.06% Data GC Search Trop Picture | |
| tansy oil canada @ 23.50% Data GC Search Trop Picture | |
| tarragon leaf Search Trop Picture | |
| tarragon leaf oil Search Trop Picture | |
| wormwood flower oil annus america @ 56.00% Data GC Search Trop Picture | |
| wormwood leaf oil annus america @ 26.85-35.60% Data GC Search Trop Picture | |
| wormwood oil annus france @ 11.91-55.02% Data GC Search Trop Picture | |
| wormwood oil annus vietnam @ 4.42% Data GC Search Trop Picture | |
| wormwood oil italy @ trace% Data GC Search Trop Picture | |
| yarrow oil greece @ trace% Data GC Search Trop Picture |
Synonyms:
| artemesia ketone | |
| artemisia ketone | |
| 1,5- | heptadien-4-one, 3,3,6-trimethyl- |
| 3,3,6- | trimethyl-1,5-heptadien-4-one |
| 2,5,5- | trimethyl-1,6-heptadien-4-one |
| 3,3,6- | trimethylhepta-1,5-dien-4-one |