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  1. 1.
    General Material Information
  2. 2.
    PhysChem Properties
  3. 3.
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  4. 4.
    Organoleptic Properties
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acetyl isovaleryl

Chemical Structure

General Material Information

Preferred name acetyl isovaleryl
Trivial Name 5-methyl-2,3-hexanedione
Formula C7 H12 O2
CAS Number 13706-86-0
FEMA Number 3190
Flavis Number 7.093
ECHA Number 237-241-8
FDA UNII ZI95KZ32L4
Nikkaji Number J64.762D
Beilstein Number 1745751
MDL MFCD00059352
COE Number 11148
xLogP3-AA 0.90 (est)
NMR Predictor External link
JECFA Food Flavoring 414 5-methyl-2,3-hexanedione
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 13706-86-0 ; 5-METHYL-2,3-HEXANEDIONE
Synonyms
  • acetyl isopentanoyl
  • acetyl isovalerianyl
  • acetylisovalerianyl
  • iso butyl methyl diketone
  • iso butyl methyl glyoxal
  • hexane-2,3-dione, 5-methyl-
  • 2,3-hexanedione, 5-methyl-
  • 2-methyl hexa-4,5-dione
  • 5-methyl hexan-2,3-dione
  • 5-methyl hexane-2,3-dione
  • 5-methyl-2,3-hexane dione
  • 5-methyl-2,3-hexanedione
  • 2-methyl-4,5-hexanedione
  • 2-methylhexa-4,5-dione
  • 5-methylhexan-2,3-dione
  • 5-methylhexane-2,3-dione
  • 5-methylhexane-2,3-dione
  • 2,3-Hexanedione, 5-methyl-
  • 5-Methyl-2,3-hexanedione
  • 2-Methylhexa-4,5-dione

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

5-methylhexane-2,3-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:13706-86-0
Pubchem (cid):26204
Pubchem (sid):134991016
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31593
FooDB:FDB008223
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 128.1710357666
Specific gravity @ 25 °C
Pounds per Gallon 7.539 to 7.622
Refractive Index 1.406 to 1.416 @ 20 °C
Vapor Pressure 6.866 mmHg @ 25 °C
Flash Point TCC Value 41.67 °C TCC
logP (o/w) 0.06
Solubility
alcohol Yes
water, slightly Yes
propylene glycol Yes
glycerine Yes
water, 8.252e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, sharp, fruity, creamy, brown, buttery
General comment At 1.00 % in propylene glycol. sweet sharp fruity creamy brown butter
Mosciano, Gerard P&F 16, No. 6, 43, (1991) Sweet, sharp, fruity, creamy with a brown buttery nuance
Flavor Type: Fruity
fruity, creamy, pineapple
Mosciano, Gerard P&F 16, No. 6, 43, (1991) At 50.00 ppm. Fruity, creamy with a pineapple nuance

Occurrences

Potential Uses

Applications
Flavoring purposes Banana, Cheese, Coffee, Cream, Pineapple, Rum
Cosmetic purposes Not used anymore

Safety Information

Safety information

Preferred SDS: View
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.
Human Experience:
0.1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
IFRA Critical Effect:
Dermal sensitization
View the IFRA Standard
Recommendation for acetyl isovaleryl usage levels up to:
PROHIBITED: Should not be used as a fragrance ingredient.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.10 (μg/capita/day)
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: 4
Click here to view publication 4
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -20.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -20.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 11 (FGE.11): Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):13706-86-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :26204
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WISER:UN 1224
WGK Germany:2
5-methylhexane-2,3-dione
Chemidplus:0013706860
RTECS:MO3200000 for cas# 13706-86-0