3(2)-hydroxy-5-methyl-2(3)-hexanone
mixture of 3-hydroxy-5-methyl-2-hexanone and 2-hydroxy-5-methyl-3-hexanone

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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, Edge 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 For Odor aldehydic iso valeraldehyde FL/FR anisic methyl para-anisate FL/FR balsamic amyl phenyl acetate FL/FR prenyl benzoate FL/FR caramellic iso propenyl pyrazine FL/FR chocolate iso amyl phenyl acetate FL/FR chocolate pyrazine A FL/FR chocolate tincture FL/FR cocoa hexenal FL/FR cocoa oleoresin FL/FR 2- methoxypyrazine FL/FR tetrahydrofurfuryl phenyl acetate FL/FR 2,4,5- trimethyl thiazole FL/FR vanillyl ethyl ether FL/FR cocoa 2-iso butyl-3,5-(and 3,6)-dimethyl pyrazine FL/FR cocoa absolute FL/FR cocoa resinoid FL/FR 2- methyl butyraldehyde FL/FR coffee coffee absolute FL/FR earthy bean pyrazine FL/FR floral alpha- amyl cinnamyl acetate FL/FR amyl salicylate FL/FR honey butyl phenyl acetate FL/FR musty hazelnut pyrazine FL/FR nutty 4,5- dimethyl-2-ethyl-3-thiazoline FL/FR (-)-(E,R)- filbertone FL/FR 2- methyl pyrazine FL/FR 2- methyl-3-ethoxypyrazine FL/FR popcorn 2- acetyl pyrazine FL/FR sulfurous cocoa essence FL/FR sweet vanilla oleoresin bali FL/FR vanilla ethyl vanillin isobutyrate FL/FR vanillin FL/FR vanillin propylene glycol acetal FL/FR vanillyl isobutyrate FL/FR vegetable mesityl oxide FL/FR woody cinnamyl tiglate FL/FR For Flavor No flavor group found for these amyl phenyl acetate FL/FR bean pyrazine FL/FR 2-iso butyl-3,5-(and 3,6)-dimethyl pyrazine FL/FR chocolate pyrazine A FL/FR cinnamyl tiglate FL/FR 2- hydroxy-5-methyl-3-hexanone FL 2- methoxypyrazine FL/FR methyl para-anisate FL/FR 2- methyl-3-ethoxypyrazine FL/FR prenyl benzoate FL/FR 2-iso propyl-4-methyl-3-thiazoline FL pyrazines mixture FL tetrahydrofurfuryl phenyl acetate FL/FR aromatic aromatic amyl salicylate FL/FR bitter cocoa pyrazines base (mixture of pyrazines) FL burnt iso propenyl pyrazine FL/FR cabbage methyl 2-thiofuroate FL chocolate chocolate tincture FL/FR cocoa essence FL/FR cocoa oleoresin FL/FR cocoa propanal FL cocoa cocoa absolute FL/FR cocoa distillates FL cocoa hexenal FL/FR cocoa resinoid FL/FR 2- methyl furan FL coffee coffee absolute FL/FR earthy alpha- amyl cinnamyl acetate FL/FR floral iso amyl phenyl acetate FL/FR fruity iso valeraldehyde FL/FR fusel 2- methyl butyraldehyde FL/FR honey butyl phenyl acetate FL/FR meaty 3- mercapto-2-butanone FL musty hazelnut pyrazine FL/FR nutty 3,5(6)- cocoa pyrazine FL 4,5- dimethyl-2-ethyl-3-thiazoline FL/FR (-)-(E,R)- filbertone FL/FR 2- methyl pyrazine FL/FR 2,4,5- trimethyl thiazole FL/FR phenolic propyl 2-furoate FL potato mesityl oxide FL/FR roasted 2- acetyl pyrazine FL/FR rummy vanillyl ethyl ether FL/FR sulfurous O- ethyl S-1-methoxyhexan-3-yl carbonothioate FL sweet vanilla oleoresin bali FL/FR vanilla ethyl vanillin isobutyrate FL/FR vanillin FL/FR vanillin propylene glycol acetal FL/FR vanillyl isobutyrate FL/FR   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   Articles: US Patents:6,426,108 - Process for preparing hydroxyketones

Notes: None found

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