Articles:
| US Patents: | 6,426,108 - Process for preparing hydroxyketones |
mixture of 3-hydroxy-5-methyl-2-hexanone and 2-hydroxy-5-methyl-3-hexanone
Notes:
None found
| Flavor Demo Formulas | ||
| CAS Number: | 163038-04-8 |  3D/inchi
|
| % from: | 77.00% | |
| FDA UNII: | 04B83VY94W | |
| Nikkaji Web: | J1.532.200D | |
| XlogP3-AA: | 1.00 (est) | |
| Molecular Weight: | 130.18698000 | |
| Formula: | C7 H14 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| Also(can) Contains: | 2-hydroxy-5-methyl-3-hexanone 20.00% | |
Category: flavoring 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: | 2034 mixture of 3-hydroxy-5-methyl-2-hexanone and 2-hydroxy-5-methyl-3-hexanone |
| FEMA Number: | 3989 3(2)-hydroxy-5-methyl-2(3)-hexanone |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 163038-04-8 ; 3-HYDROXY-5-METHYL-2-HEXANONE 246511-74-0 ; 2-HYDROXY-5-METHYL-3-HEXANONE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92200 to 0.93200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.672 to 7.755 |
| Refractive Index: | 1.42400 to 1.43400 @ 20.00 °C. |
| Boiling Point: | 39.00 to 41.00 °C. @ 0.06 mm Hg |
| Vapor Pressure: | 0.426000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 147.00 °F. TCC ( 63.90 °C. ) (est) |
| logP (o/w): | 1.074 (est) |
| Soluble in: | |
| alcohol | |
| water, 3.878e+004 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: chocolate | |
| sweet chocolate | |
| Odor Description: at 1.00 % in dipropylene glycol. | sweet chocolate |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| None found |
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: | flavoring agents | ||
| Recommendation for 3(2)-hydroxy-5-methyl-2(3)-hexanone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 2.30 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1500 (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: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 3.00000 | 6.00000 | |
| beverages(alcoholic): | 3.00000 | 8.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 3.00000 | 7.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 3.50000 | 9.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | 3.50000 | 6.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 3.50000 | 6.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| 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): | |
| Scientific Opinion on Flavouring Group Evaluation 11, Revision 2 (FGE.11Rev2): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10 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 : | 11815386 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 3-hydroxy-5-methylhexan-2-one | |
| Chemidplus: | 0163038048 |
References:
| 3-hydroxy-5-methylhexan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 11815386 |
| Pubchem (sid): | 135285254 |
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 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | Mixture of 3-Hydroxy-5-methyl-2-hexanone and 2-Hydroxy-5-methyl-3-hexanone |
Potential Blenders and core components note
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| found in nature |
Synonyms:
| mixture of 3- | hydroxy-5-methyl-2-hexanone and 2-hydroxy-5-methyl-3-hexanone |
| 3- | hydroxy-5-methylhexan-2-one + 2-hydroxy-5-methylhexan-3-one |
| 2- | hydroxy-5-methylhexan-3-one + 3-hydroxy-5-methylhexan-2-one |