3(2)-hydroxy-5-methyl-2(3)-hexanone
mixture of 3-hydroxy-5-methyl-2-hexanone and 2-hydroxy-5-methyl-3-hexanone
 
Notes:
None found
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    Flavor Demo Formulas
3-hydroxy-5-methylhexan-2-one (Click)
CAS Number: 163038-04-8Picture of molecule
% from: 77.00%
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
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Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: 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 Mainterm: 3-HYDROXY-5-METHYL-2-HEXANONE

2-HYDROXY-5-METHYL-3-HEXANONE
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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 mm/Hg @ 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)
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Organoleptic Properties:
Odor Type: chocolate
Odor Strength: high ,
recommend smelling in a 1.00 % solution or less
 sweet  chocolate  
Odor Description:
at 1.00 % in dipropylene glycol. 
sweet chocolate
  
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Cosmetic Information:
None found
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Suppliers:
 None found
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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
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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 ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 3.000006.00000
beverages(alcoholic): 3.000008.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 3.000007.00000
fruit ices: --
gelatins / puddings: 3.500009.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: 3.500006.00000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 3.500006.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
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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
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
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References:
 3-hydroxy-5-methylhexan-2-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 11815386
Pubchem (sid): 135285254
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (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
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
FAO: Mixture of 3-Hydroxy-5-methyl-2-hexanone and 2-Hydroxy-5-methyl-3-hexanone
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 found in nature
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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
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