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3,4-hexane dione

Chemical Structure

General Material Information

Preferred name 3,4-hexane dione
Trivial Name 3,4-Hexanedione
Short Description 3,4-hexanedione
Formula C6 H10 O2
CAS Number 4437-51-8
FEMA Number 3168
Flavis Number 7.077
ECHA Number 224-651-7
FDA UNII 4M4NPR5VGD
Nikkaji Number J26.128I
Beilstein Number 1700837
MDL MFCD00010237
COE Number 2255
xLogP3-AA 0.50 (est)
NMR Predictor External link
JECFA Food Flavoring 413 3,4-hexanedione
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4437-51-8 ; 3,4-HEXANEDIONE
Synonyms
  • bipropionyl
  • diethyl diketone
  • 3,4-dioxohexane
  • dipropionyl
  • hexan-3,4-dione
  • 3,4-hexandione
  • hexane-3,4-dione
  • 3, 4 hexanedione
  • 3,4-hexanedione
  • 3,4-Hexanedione
  • NSC 23255

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

Google Scholar Start search
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Perfumer & Flavorists Start search
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PubMeb Start search
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Literature & References

hexane-3,4-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:4437-51-8
Pubchem (cid):62539
Pubchem (sid):135020467
Pherobase:View
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):HMDB31492
FooDB:FDB008071
Export Tariff Code:2914.19.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 114.14409637451
Specific gravity @ 20 °C
Pounds per Gallon 7.839 to 7.906
Refractive Index 1.399 to 1.412 @ 20 °C
Boiling Point 123 to 125°C @ 760 mm Hg
Vapor Pressure 9.907 mmHg @ 25 °C
Vapor Density 3.9
Flash Point TCC Value 31.11 °C TCC
logP (o/w) -0.321 est
Solubility
alcohol Yes
water, slightly Yes
water, 2.113e+005 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Buttery
buttery, almond toasted almond, nutty, caramellic
General comment At 1.00 % in dipropylene glycol. buttery toasted almond nutty caramellic
Flavor Type: Buttery
caramellic, nutty, buttery
General comment Caramel nutty buttery

Occurrences

Potential Uses

Applications
Odor purposes Almond, Butter, Butterscotch, Coffee
Flavoring purposes Caramel, Nut

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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 > 5000 mg/kg

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg

Inhalation Toxicity:
Not determined

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 3,4-hexane dione usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 21.00 (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): -10.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -10.00000
fruit ices: -10.00000
gelatins / puddings: -10.00000
granulated sugar: --
gravies: --
hard candy: -10.00000
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

Safety and efficacy of secondary aliphatic saturated or unsaturated alcohols, ketones, ketals and esters with a second secondary or tertiary oxygenated functional group belonging to chemical group 10 when used as flavourings for all animal species
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):4437-51-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62539
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:1
hexane-3,4-dione
Chemidplus:0004437518