cognac heptanone
2,6--4-dimethyl heptanone
 
Notes:
Flavouring ingredient
  • CTC Organics
    • CTC Organics
      For More Than 40 Year
      Your source for rare aroma chemicals for the flavor and fragrance industy.
      “The world is run by middle men.” The number of times I have heard Dr. Liu utter those words are innumerable. He loved reciting and recording famous quotes and had many of his own. Among his many talents, Dr. Liu had a unique genius in the area of chemistry. He had an uncanny understanding of the pulse of the chemical industry and was a superb salesman.
      US Email: Customer Service
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      Resources
      History
      Product(s):
      W0484 2,6-dimethyl-4-heptanone
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
      US Email: Technical Services
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      US Voice: (973) 740-2300
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      Product(s):
      04-47300 2,6-DIMETHYL-4-HEPTANONE, Kosher
      04-47305 2,6-DIMETHYL-4-HEPTANONE, PURE, Kosher
       
  • Sigma-Aldrich
    • Sigma-Aldrich
      Complete Supply Chain
      The perfect blend of products and services that bring your creativity to life.
      Sigma-Aldrich is a leading Life Science and High Technology company dedicated to providing high-quality, safe and certified flavor ingredients with transparent and easily accessible documentation to customers around the globe. Sigma-Aldrich also provides a suite of analytical tools that allow food analysts to simplify sample preparation, cleanup and analysis steps, while increasing sensitivity to trace ingredients and harmful substances to meet regulations and quality standards.
      Email: Information
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      Certified Food Grade Products
      Product(s):
      W353701 2,6-Dimethyl-4-heptanone, ≥99%
      SDS
       
Synonyms   Articles   Notes   Search
2,6-dimethylheptan-4-one (Click)
CAS Number: 108-83-8Picture of molecule
ECHA EINECS - REACH Pre-Reg: 203-620-1
FDA UNII: V52W30H1BU
Nikkaji Web: J5.081D
Beilstein Number: 1743163
MDL: MFCD00008940
CoE Number: 11914
XlogP3-AA: 2.50 (est)
Molecular Weight: 142.24166000
Formula: C9 H18 O
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: At least 80%; secondary component 15-17% 4,6-dimethyl-2-heptanone. (JECFA)
Category: flavor and fragrance 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
IBM Patents: Obtain
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 302  2,6-dimethyl-4-heptanone
Flavis Number: 07.122 (Old)
DG SANTE Food Flavourings: 07.122  2,6-dimethylheptan-4-one
FEMA Number: 3537  2,6-dimethyl-4-heptanone
FDA Mainterm: DIISOBUTYL KETONE
FDA Regulation:
FDA PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS
Subpart B--Substances for Use Only as Components of Adhesives
Sec. 175.105 Adhesives.
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 99.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.80800 @  25.00 °C.
Refractive Index: 1.41300 @  20.00 °C.
Melting Point: -41.50 °C. @ 760.00 mm Hg
Boiling Point: 169.00 °C. @ 760.00 mm Hg
Vapor Pressure: 1.650000 mm/Hg @ 25.00 °C.
Vapor Density: 4.9 ( Air = 1 )
Flash Point: 118.00 °F. TCC ( 47.78 °C. )
logP (o/w): 2.560
Soluble in:
 alcohol
 water, 2640 mg/L @ 24C (exp)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: green
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
 green  fruity  metallic  pineapple  banana  
Odor Description:
at 1.00 % in dipropylene glycol. 
green fruity metallic pineapple banana
 green  ethereal  fruity  ketonic  metallic  fermented  pineapple  banana  
Odor Description:
Green, etherial, fruity, ketonic, metallic, fermented, pineapple and banana
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
 cognac  citrus  fruity  pineapple  banana  pear  tropical  
Taste Description:
at 4.00 ppm.  
Cognac, citrus, fruity, pineapple, banana, pear and tropical nuances
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
CTC Organics
2,6-dimethyl-4-heptanone
Eastman Chemical
DIBK
Odor: characteristic
Use: Eastman™ DIBK (Diisobutyl Ketone) is a slow evaporating, low density solvent that has good activity for many synthetic resins including nitrocellulose, rosin esters, phenolics, hydrocarbons, alkyds, polyesters, and acrylics. It is useful as a retarder solvent to improve flow and minimize humidity blushing. The low density and low surface tension of DIBK enables formulators to develop high-solids coatings with low VOC content and excellent flow and leveling properties.
EMD Millipore
For experimental / research use only.
Diisobutyl ketone
Penta International
2,6-DIMETHYL-4-HEPTANONE, Kosher
Penta International
2,6-DIMETHYL-4-HEPTANONE, PURE, Kosher
Sigma-Aldrich
2,6-Dimethyl-4-heptanone, ≥99%
Odor: fruity; ethereal; vanilla
Certified Food Grade Products
TCI AMERICA
For experimental / research use only.
2,6-Dimethyl-4-heptanone >90.0%(GC)
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Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 37 - Irritating to respiratory system.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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:
oral-rat LD50  5750 mg/kg
(Smyth et al., 1949)

oral-mouse LD50  2800 mg/kg
(McOmie & Anderson, 1949a)

oral-mouse LD50  1416 mg/kg
(RTECS, 1975)

oral-mouse LD50  1416 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.

oral-rat LD50  5750 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.

Dermal Toxicity:
skin-rabbit LD50 16000 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.

Inhalation Toxicity:
inhalation-human TCLo 50 ppm
SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.

inhalation-rat LCLo 2000 ppm/4H
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.

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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for cognac heptanone usage levels up to:
  1.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.18 (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: 11
Click here to view publication 11
 average usual ppmaverage maximum ppm
baked goods: -5.00000
beverages(nonalcoholic): -0.80000
beverages(alcoholic): -1.10000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.00000
fruit ices: --
gelatins / puddings: -1.10000
granulated sugar: --
gravies: --
hard candy: --
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: -5.00000
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):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf
Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf
Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
EPI System: View
NIOSH International Chemical Safety Cards: search
NIOSH Pocket Guide: search
NLM Hazardous Substances Data Bank: Search
Chemical Carcinogenesis Research Information System: Search
Cancer Citations: Search
Toxicology Citations: Search
Env. Mutagen Info. Center: Search
EPA Substance Registry Services (TSCA): 108-83-8
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 7958
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 1157
WGK Germany: 1
 2,6-dimethylheptan-4-one
Chemidplus: 0000108838
EPA/NOAA CAMEO: hazardous materials
RTECS: 108-83-8
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References:
 2,6-dimethylheptan-4-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 108-83-8
Pubchem (cid): 7958
Pubchem (sid): 134973328
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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
FDA Everything Added to Food in the United States (EAFUS): View
CHEMBL: View
HMDB (The Human Metabolome Database): HMDB31417
FooDB: FDB003494
Export Tariff Code: 2914.19.0000
Haz-Map: View
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
Formulations/Preparations:
grade: technical
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Potential Blenders and core components note
 
For Odor
citrus
bitter orange peel oil brazilFL/FR
ethereal
 decyl propionateFL/FR
 ethyl formateFL/FR
 propyl formateFL/FR
fermented
isobutyl decanoateFL/FR
 hexanal diethyl acetalFL/FR
3-methyl-1-pentanolFL/FR
floral
 hyacinth etherFR
fruity
 acetaldehyde diisoamyl acetalFL/FR
gamma-dodecalactoneFL/FR
 ethyl butyrateFL/FR
 ethyl heptanoateFL/FR
4-heptanoneFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 tiglaldehydeFL/FR
herbal
 anthemis nobilis flower oil romanFL/FR
soapy
 ethyl undecanoateFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde 1,3-octane diol acetalFL
 acetaldehyde diisoamyl acetalFL/FR
isobutyl decanoateFL/FR
 decyl propionateFL/FR
gamma-dodecalactoneFL/FR
 hexanal diethyl acetalFL/FR
ethereal
 ethyl formateFL/FR
fruity
 ethyl butyrateFL/FR
 ethyl heptanoateFL/FR
2-furyl pentyl ketoneFL
4-heptanoneFL/FR
bitter orange peel oil brazilFL/FR
 propyl formateFL/FR
 tiglaldehydeFL/FR
green
2-ethyl butyraldehydeFL
(E)-2-hexen-1-yl valerateFL/FR
4-methyl-2-pentenalFL
herbal
 anthemis nobilis flower oil romanFL/FR
waxy
 ethyl undecanoateFL/FR
 furfuryl octanoateFL
whiskey
3-methyl-1-pentanolFL/FR
 
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Potential Uses:
 bananaFR
 cognacFR
 greenFR
 orangeFR
 passion fruitFR
 pearFR
 pineappleFR
 saffronFR
 strawberryFR
 tropicalFL
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 cognac
Search  Picture
 wine red wine
Search  Picture
 wine white wine
Search  Picture
Synonyms   Articles   Notes   Search   Top
Synonyms:
isobutyl ketone
 cognac heptanone
 di-isobutylcetone
 DIBK
 diisobutilchetone
 diisobutyl ketone
sec-diisopropyl acetone
2,6-dimethyl heptan-4-one
2,6-dimethyl heptanone
2,6-dimethyl-4-heptanone
2,6-dimethyl-4-heptanone, pure
2,6-dimethyl-heptan-4-one
2,6-dimethylheptan-4-one
4-heptanone, 2,6-dimethyl-
 heptanone, 2,6-dimethyl-, 4-
 ketone, di-isobutyl
isovalerone
Synonyms   Articles   Notes   Search   Top
Articles:
PubMed: Comparative metabolism and pharmacokinetics of diisobutyl ketone and diisobutyl carbinol in male SD rats.
PubMed: Efficient hydrodeoxygenation of biomass-derived ketones over bifunctional Pt-polyoxometalate catalyst.
PubMed: A bio-catalytic approach to aliphatic ketones.
PubMed: Fast, selective, and sensitive analysis of low-abundance peptides in human plasma by electromembrane extraction.
PubMed: Direct determination of bromine in plastics by electrothermal vaporization/inductively coupled plasma mass spectrometry using a tungsten boat furnace vaporizer and an exchangeable sample cuvette system.
PubMed: Calculation of contact angles from surfactant adsorption isotherms.
PubMed: Flow injection wetting-film extraction system for flame atomic absorption spectrometric determination of cadmium in environmental waters.
PubMed: Biological treatment of a contaminated gaseous emission from a leather industry in a suspended-growth bioreactor.
PubMed: [Thermal desorption gas chromatography for determination of diisobutyl ketone in air of working places].
PubMed: Genetic algorithm for the determination of binodal curves in ternary systems polymer-liquid(1)-liquid(2) and polymer(1)-polymer(2)-solvent.
PubMed: Synthesis of the O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine oximes of selected carbonyl compounds and their determination by liquid chromatography with ultraviolet detection.
PubMed: Surfactant-Mediated Transfer of Colloidal Silica Particles from Water into an Immiscible Weakly Polar Solvent.
PubMed: Magnetic resonance imaging (MRI), neurobehavioral testing, and toxic encephalopathy: two cases.
PubMed: Hyalin droplet nephrosis in male Fischer-344 rats following inhalation of diisobutyl ketone.
PubMed: Quantitative evaluation of sensory irritating and neurobehavioural properties of aliphatic ketones in mice.
PubMed: Concentration-dependent behavioral changes in mice following short-term inhalation exposure to various industrial solvents.
PubMed: Delineation of the intimate details of the backbone conformation of pyridine nucleotide coenzymes in aqueous solution.
PubMed: Toxicity and hazard of diisobutyl ketone vapors.
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