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
CAS Number: 163038-04-8Picture of molecule3D/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
 
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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
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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 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)
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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).
 
 
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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
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
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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 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
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Potential Blenders and core components note
 
For Odor
aldehydic
aldehydic
isovaleraldehydeFL/FR
anisic
 methyl para-anisateFL/FR
balsamic
 amyl phenyl acetateFL/FR
 prenyl benzoateFL/FR
caramellic
isopropenyl pyrazineFL/FR
chocolate
isoamyl phenyl acetateFL/FR
 chocolate pyrazine AFL/FR
 chocolate tinctureFL/FR
 cocoa hexenalFL/FR
 cocoa oleoresinFL/FR
2-methoxypyrazineFL/FR
 tetrahydrofurfuryl phenyl acetateFL/FR
2,4,5-trimethyl thiazoleFL/FR
 vanillyl ethyl etherFL/FR
cocoa
2-isobutyl-3,5-(and 3,6)-dimethyl pyrazineFL/FR
 cocoa absoluteFL/FR
 cocoa resinoidFL/FR
2-methyl butyraldehydeFL/FR
coffee
 coffee absoluteFL/FR
earthy
 bean pyrazineFL/FR
floral
alpha-amyl cinnamyl acetateFL/FR
 amyl salicylateFL/FR
honey
 butyl phenyl acetateFL/FR
musty
 hazelnut pyrazineFL/FR
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
(-)-(E,R)-filbertoneFL/FR
2-methyl pyrazineFL/FR
2-methyl-3-ethoxypyrazineFL/FR
popcorn
2-acetyl pyrazineFL/FR
 cocoa essenceFL/FR
sweet
 vanilla oleoresin baliFL/FR
vanilla
 ethyl vanillin isobutyrateFL/FR
 vanillinFL/FR
 vanillin propylene glycol acetalFL/FR
 vanillyl isobutyrateFL/FR
vegetable
 mesityl oxideFL/FR
woody
 cinnamyl tiglateFL/FR
 
For Flavor
 
No flavor group found for these
 amyl phenyl acetateFL/FR
 bean pyrazineFL/FR
2-isobutyl-3,5-(and 3,6)-dimethyl pyrazineFL/FR
 chocolate pyrazine AFL/FR
 cinnamyl tiglateFL/FR
2-hydroxy-5-methyl-3-hexanoneFL
2-methoxypyrazineFL/FR
 methyl para-anisateFL/FR
2-methyl-3-ethoxypyrazineFL/FR
 prenyl benzoateFL/FR
2-isopropyl-4-methyl-3-thiazolineFL
 pyrazines mixtureFL
 tetrahydrofurfuryl phenyl acetateFL/FR
aromatic
 amyl salicylateFL/FR
bitter
 cocoa pyrazines base (mixture of pyrazines)FL
burnt
isopropenyl pyrazineFL/FR
cabbage
 methyl 2-thiofuroateFL
chocolate
 chocolate tinctureFL/FR
 cocoa essenceFL/FR
 cocoa oleoresinFL/FR
 cocoa propanalFL
cocoa
 cocoa absoluteFL/FR
 cocoa distillatesFL
 cocoa hexenalFL/FR
 cocoa resinoidFL/FR
2-methyl furanFL
coffee
 coffee absoluteFL/FR
earthy
alpha-amyl cinnamyl acetateFL/FR
floral
isoamyl phenyl acetateFL/FR
fruity
isovaleraldehydeFL/FR
fusel
2-methyl butyraldehydeFL/FR
honey
 butyl phenyl acetateFL/FR
meaty
3-mercapto-2-butanoneFL
musty
 hazelnut pyrazineFL/FR
nutty
3,5(6)-cocoa pyrazineFL
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
(-)-(E,R)-filbertoneFL/FR
2-methyl pyrazineFL/FR
2,4,5-trimethyl thiazoleFL/FR
phenolic
 propyl 2-furoateFL
potato
 mesityl oxideFL/FR
roasted
2-acetyl pyrazineFL/FR
rummy
 vanillyl ethyl etherFL/FR
sulfurous
O-ethyl S-1-methoxyhexan-3-yl carbonothioateFL
sweet
 vanilla oleoresin baliFL/FR
vanilla
 ethyl vanillin isobutyrateFL/FR
 vanillinFL/FR
 vanillin propylene glycol acetalFL/FR
 vanillyl isobutyrateFL/FR
 
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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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