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3-hydroxy-5-methyl-2-hexanone
3-hydroxy-5-methylhexan-2-one

Sponsors

CAS Number: 163038-04-8Picture of molecule3D/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
FLAVIS Number:07.260 (Old)
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: 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 mm/Hg @ 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 Chemical Sources Association
 
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
 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: --
 
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/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 3.000006.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 3.000007.00000
Processed fruit (04.1): 3.000006.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 3.000006.00000
Confectionery (05.0): 3.000006.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 3.000003.00000
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): 3.000006.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 3.000006.00000
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
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 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
FDA Everything Added to Food in the United States (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
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
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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