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3-hydroxy-5-methylhexan-2-one
Notes:
Used as a food additive [EAFUS]
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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: | 163038-04-8 |  3D/inchi
|
| 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) | |
| EFSA/JECFA Comments: | Register name to be changed to 1-hydroxy-5-methyl-3-hexanone and 3-hydroxy-5-methyl-2-hexanone. Composition of stereoisomers and positional isomers not specified. CASrn in Register refers to the racemate of 3-hydroxy-5-methyl-2-hexanone. | |
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 |
| DG SANTE Food Flavourings: | 07.260 3-hydroxy-5-methyl-2-hexanone |
| FEMA Number: | 3989 3-hydroxy-5-methyl-2-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 |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92100 to 0.93300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.664 to 7.763 |
| Refractive Index: | 1.41900 to 1.43100 @ 20.00 °C. |
| Boiling Point: | 171.00 to 173.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.426000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 147.00 °F. TCC ( 63.89 °C. ) |
| logP (o/w): | 1.074 (est) |
| Soluble in: | |
| alcohol | |
| water | |
| water, 3.878e+004 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Flavor Type: cheesy | |
| sour cheesy milky | |
| Taste Description: | sour cheesy milky |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Parchem |
| 3-hydroxy-5-methyl-2-hexanone |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
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-hydroxy-5-methyl-2-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: | - | - | |
| 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 | 6.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 7.00000 | |
| Processed fruit (04.1): | 3.00000 | 6.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 3.00000 | 6.00000 | |
| Confectionery (05.0): | 3.00000 | 6.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 3.00000 | 3.00000 | |
| 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): | - | - | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 3.00000 | 6.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 3.00000 | 6.00000 | |
| 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): | |
| Flavouring Group Evaluation 11, Revision 1 (FGE.11Rev1) - Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf | |
| 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 | |
| Scientific Opinion on Flavouring Group Evaluation 11, Revision 3 (FGE.11Rev3): 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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | Search |
| FooDB: | FDB009604 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
| For Odor | ||
| buttery | ||
| buttery | ||
| butyl butyryl lactate | FL/FR | |
| cheesy | ||
| butyric acid | FL/FR | |
| valeric acid | FL/FR | |
| waxy | ||
| 9- | decenoic acid | FL/FR |
| For Flavor | ||
| acidic | ||
| valeric acid | FL/FR | |
| creamy | ||
| butyl butyryl lactate | FL/FR | |
| dairy | ||
| dairy flavor | FL | |
| sour | ||
| butyric acid | FL/FR | |
| waxy | ||
| 9- | decenoic acid | FL/FR |
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| cheese Search PMC Picture |
Synonyms:
| hexan-2-one, 3-hydroxy-5-methyl- | |
| 2- | hexanone, 3-hydroxy-5-methyl- |
| 3- | hydroxy-5-methylhexan-2-one |