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    General Material Information
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cognac heptanone

Chemical Structure

General Material Information

Preferred name cognac heptanone
Trivial Name Isobutyl ketone
Short Description 2,6-dimethyl-4-heptanone
Formula C9 H18 O
CAS Number 108-83-8
Deleted CAS Number 958635-42-2
FEMA Number 3537
Flavis Number 7.122
ECHA Number 203-620-1
FDA UNII V52W30H1BU
Nikkaji Number J5.081D
Beilstein Number 1743163
MDL MFCD00008940
COE Number 11914
xLogP3-AA 2.50 (est)
NMR Predictor External link
JECFA Food Flavoring 302 2,6-dimethyl-4-heptanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 108-83-8 ; DIISOBUTYL KETONE
Synonyms
  • iso butyl ketone
  • 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
  • iso valerone
  • 2,6-dimethylheptan-4-one
  • 4-Heptanone, 2,6-dimethyl-
  • 2,6-Dimethyl-4-heptanone
  • s-Diisopropylacetone
  • Isobutyl ketone
  • Isovalerone
  • DIBC
  • NSC 15136
  • NSC 406913

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

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Literature & References

2,6-dimethylheptan-4-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:108-83-8
Pubchem (cid):7958
Pubchem (sid):134973328
Publications by PubMed
Comparative metabolism and pharmacokinetics of diisobutyl ketone and diisobutyl carbinol in male SD rats.
Efficient hydrodeoxygenation of biomass-derived ketones over bifunctional Pt-polyoxometalate catalyst.
A bio-catalytic approach to aliphatic ketones.
Fast, selective, and sensitive analysis of low-abundance peptides in human plasma by electromembrane extraction.
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.
Calculation of contact angles from surfactant adsorption isotherms.
Flow injection wetting-film extraction system for flame atomic absorption spectrometric determination of cadmium in environmental waters.
Biological treatment of a contaminated gaseous emission from a leather industry in a suspended-growth bioreactor.
[Thermal desorption gas chromatography for determination of diisobutyl ketone in air of working places].
Genetic algorithm for the determination of binodal curves in ternary systems polymer-liquid(1)-liquid(2) and polymer(1)-polymer(2)-solvent.
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.
Surfactant-Mediated Transfer of Colloidal Silica Particles from Water into an Immiscible Weakly Polar Solvent.
Magnetic resonance imaging (MRI), neurobehavioral testing, and toxic encephalopathy: two cases.
Hyalin droplet nephrosis in male Fischer-344 rats following inhalation of diisobutyl ketone.
Quantitative evaluation of sensory irritating and neurobehavioural properties of aliphatic ketones in mice.
Concentration-dependent behavioral changes in mice following short-term inhalation exposure to various industrial solvents.
Delineation of the intimate details of the backbone conformation of pyridine nucleotide coenzymes in aqueous solution.
Toxicity and hazard of diisobutyl ketone vapors.

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
FDA Indirect Additives used in Food Contact Substances:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31417
FooDB:FDB003494
Export Tariff Code:2914.19.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Formulations/Preparations:
grade: technical

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 142.24165344238
Specific gravity @ 20 °C
Pounds per Gallon 6.706 to 6.748
Refractive Index 1.411 to 1.416 @ 20 °C
Vapor Pressure 1.65 mmHg @ 25 °C
Vapor Density 4.9
Flash Point TCC Value 47.78 °C TCC
logP (o/w) 2.56
Solubility
alcohol Yes
water, 2640 mg/L @ 24C (exp) Yes
water No

Organoleptic Properties

Odor Type: Green
green, fruity, metallic, pineapple, banana, ethereal, ketonic, fermented
General comment At 1.00 % in dipropylene glycol. green fruity metallic pineapple banana
Mosciano, Gerard P&F 23, No. 1, 33, (1998) Green, etherial, fruity, ketonic, metallic, fermented, pineapple and banana
Flavor Type: Citrus
cognac, citrus, fruity, pineapple, banana, pear, tropical
Mosciano, Gerard P&F 23, No. 1, 33, (1998) At 4.00 ppm. Cognac, citrus, fruity, pineapple, banana, pear and tropical nuances

Occurrences

Potential Uses

Applications
Odor purposes Banana, Cognac, Green, Orange, Passion fruit, Pear, Pineapple, Saffron, Strawberry
Flavoring purposes Tropical
Cosmetic purposes Perfuming agents

Safety Information

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.

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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: --

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
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations: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