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acetyl butyryl

Chemical Structure

General Material Information

Preferred name acetyl butyryl
Trivial Name 2,3-Hexanedione
Short Description 2,3-hexanedione
Formula C6 H10 O2
CAS Number 3848-24-6
FEMA Number 2558
Flavis Number 7.018
ECHA Number 223-350-8
FDA UNII 559ANR3NVS
Nikkaji Number J64.761F
Beilstein Number 1699896
MDL MFCD00009398
COE Number 152
xLogP3-AA 0.40 (est)
NMR Predictor External link
JECFA Food Flavoring 412 2,3-hexanedione
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 3848-24-6 ; 2,3-HEXANEDIONE
Synonyms
  • acetyl butyryl natural
  • acetyl-N-butyryl
  • acetylbutyryl
  • butyryl acetyl
  • 2,3-hexane dione
  • hexane-2,3-dione
  • 2,3-hexanedione
  • methyl propyl diketone
  • 2,3-Hexanedione
  • NSC 31665

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

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Literature & References

hexane-2,3-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:3848-24-6
Pubchem (cid):19707
Pubchem (sid):134985976
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines
Publications by PubMed
NTP Research Report on Respiratory Tract Toxicity of the Flavoring Agent 2,3-Hexanedione in Mice Exposed by Inhalation: Research Report 10
Pheromone Chemistry of the Citrus Borer, Diploschema rotundicolle (Coleoptera: Cerambycidae)
Chemical Reactivity and Respiratory Toxicity of the à-Diketone Flavoring Agents: 2,3-Butanedione, 2,3-Pentanedione, and 2,3-Hexanedione
Exposures and Emissions in Coffee Roasting Facilities and Caf‚s: Diacetyl, 2,3-Pentanedione, and Other Volatile Organic Compounds
Models of toxicity of diacetyl and alternative diones
Increased sensitivity of OSHA method analysis of diacetyl and 2,3-pentanedione in air
Enantioselective Synthesis of Vicinal (R,R)-Diols by Saccharomyces cerevisiae Butanediol Dehydrogenase
The Male-Produced Aggregation-Sex Pheromone of the Cerambycid Beetle Plagionotus detritus ssp. detritus
Evaluation of the hypersensitivity potential of alternative butter flavorings
Probing mechanisms of axonopathy. Part II: Protein targets of 2,5-hexanedione, the neurotoxic metabolite of the aliphatic solvent n-hexane
The Role of Minor Pheromone Components in Segregating 14 Species of Longhorned Beetles (Coleoptera: Cerambycidae) of the Subfamily Cerambycinae
Identification and measurement of diacetyl substitutes in dry bakery mix production
Synthesis, characterization, powder X-ray diffraction analysis, thermal stability, antioxidant properties and enzyme inhibitions of M(II)-Schiff base ligand complexes
Apoptotic and necrotic effects of hexanedione derivatives on the human neuroblastoma line SK-N-SH
Potent inhibition of human carbonyl reductase 1 (CBR1) by the prenylated chalconoid xanthohumol and its related prenylflavonoids isoxanthohumol and 8-prenylnaringenin
Formaldehyde, glyoxal, urethane, methyl carbamate, 2,3-butanedione, 2,3-hexanedione, ethyl acrylate, dibromoacetonitrile and 2-hydroxypropionitrile induce chromosome loss in Saccharomyces cerevis
Physiological and oral parameters contribute prediction of retronasal aroma release in an elderly cohort
Occupational exposures of flour dust and airborne chemicals at bakeries in Taiwan
Design, synthesis and biological evaluation of benzo[e][1,2,4]triazin-7(1H)-one and [1,2,4]-triazino[5,6,1-jk]carbazol-6-one derivatives as dual inhibitors of beta-amyloid aggregation and acetyl/
Inhibition of the reconstituted mitochondrial oxoglutarate carrier by arginine-specific reagents
A comparison of the apoptotic and cytotoxic effects of hexanedione derivatives on human non-neuronal lines and the neuroblastoma line SH-SY5Y
A multi-technique analytical approach for impurity profiling during synthesis: The case of difluprednate
Evaluation of four à-diketones for toll-like receptor-4 (TLR-4) activation in a human transfected cell line
Characterization of a newly isolated strain Comamonas sp. ZF-3 involved in typical organics degradation in coking wastewater
(R)-3-hydroxyhexan-2-one is a major pheromone component of Anelaphus inflaticollis (Coleoptera: Cerambycidae)
Application of gas-diffusion microextraction to solid samples using the chromatographic determination of à-diketones in bread as a case study
Carbonyl reductases from Daphnia are regulated by redox cycling compounds
Sampling and Analytical Method for Alpha-Dicarbonyl Flavoring Compounds via Derivatization with o-Phenylenediamine and Analysis Using GC-NPD
S-nitrosoglutathione covalently modifies cysteine residues of human carbonyl reductase 1 and affects its activity
Airway injury in an in vitro human epithelium-fibroblast model of diacetyl vapor exposure: diacetyl-induced basal/suprabasal spongiosis
Purification, characterization, and gene cloning of glycerol dehydrogenase from Hansenula ofunaensis, and its expression for production of optically active diol
Molecular mechanism of hexane neuropathy: significant differences in pharmacokinetics between 2.3-, 2.4-, and 2.5-hexanedione
Major differences exist in the function and tissue-specific expression of human aflatoxin B1 aldehyde reductase and the principal human aldo-keto reductase AKR1 family members
Stereoselective oxidation of aliphatic diols and reduction of hydroxy-ketones with galactitol dehydrogenase from Rhodobacter sphaeroides D
Adiponectin enhances the responsiveness of the olfactory system
Rapid and sensitive determination of the intermediates of advanced glycation end products in the human nail by ultra-performance liquid chromatography with electrospray ionization time-of-flight
Male-produced aggregation pheromone of the cerambycid beetle Neoclytus acuminatus acuminatus
Synthesis and antimicrobial activity of 3-hydroxyimino-5-methyl-2-hexanone(HIMH) and its dioxime derivative
Antimicrobial effect of Cu(II) complexes containing oxime ligands
Multi-capillary column-ion mobility spectrometry of volatile metabolites emitted by Saccharomyces cerevisiae
Key aroma compounds and metabolic profiling of Debaryomyces hansenii L1-1-fermented Flos Sophorae
The kinetic method as a structural diagnostic tool: ionized alpha-diketones as loosely one-electron bonded diacylium ion dimers
Mass, IR, electronic and EPR spectral studies on transition metal complexes with a new tetradentate 12-membered new macrocyclic ligand

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
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31491
FooDB:FDB008070
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 @ 25 °C
Pounds per Gallon 7.705 to 7.788
Refractive Index 1.406 to 1.416 @ 20 °C
Vapor Pressure 10 mmHg @ 20 °C
Vapor Density 3.9
Flash Point TCC Value 28.33 °C TCC
logP (o/w) -0.321 est
Solubility
alcohol Yes
water, slightly Yes
water, 2.113e+005 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Buttery
dry, sweet, caramellic, buttery, oily, fatty, creamy, phenolic, fruity, jammy
Odor strength high , recommend smelling in a 1.00 % solution or less
Substantivity 220 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 1.00 % in dipropylene glycol. dry sweet caramel butter oily fatty creamy phenolic fruity
Mosciano, Gerard P&F 16, No. 6, 43, (1991) Sweet, creamy, caramellic, buttery with a fruity jammy nuance
Flavor Type: Creamy
creamy, fruity, toasted, brown, caramellic
Mosciano, Gerard P&F 16, No. 6, 43, (1991) At 50.00 ppm. Creamy, fruity, toasted brown caramellic notes
General comment Creamy fruity toasted brown caramel

Occurrences

Potential Uses

Applications
Odor purposes Butter, Butterscotch, Coffee, Cotton candy, Floral, Pineapple, Vanilla
Flavoring purposes Caramel, Cheese, Custard
Cosmetic purposes Perfuming agents

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 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)
Flammable liquids (Category 3), H226
Skin irritation (Category 2), H315
Eye irritation (Category 2A), H319
Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335
GHS Label elements, including precautionary statements
Pictogramflame.jpgexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H226 - Flammable liquid and vapour
H315 - Causes skin irritation
H319 - Causes serious eye irritation
H335 - May cause respiratory irritation
Precautionary statement(s)
P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233 - Keep container tightly closed.
P240 - Ground/bond container and receiving equipment.
P241 - Use explosion-proof electrical/ventilating/lighting/…/equipment.
P242 - Use only non-sparking tools.
P243 - Take precautionary measures against static discharge.
P261 - Avoid breathing dust/fume/gas/mist/vapours/spray.
P264 - Wash skin thouroughly after handling.
P271 - Use only outdoors or in a well-ventilated area.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P303 + P361 + P353 - IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P340 - IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P312 - Call a POISON CENTER or doctor/physician if you feel unwell.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P337 + P313 - IF eye irritation persists: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction.
P403 + P233 - Store in a well-ventilated place. Keep container tightly closed.
P403 + P235 - Store in a well-ventilated place. Keep cool.
P405 - Store locked up.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno, 1977d)

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 697, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 697, 1979.

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 acetyl butyryl usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 8.50 (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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -6.60000
beverages(nonalcoholic): -6.60000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -4.80000
fruit ices: -4.80000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -7.30000
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):3848-24-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :19707
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:2
hexane-2,3-dione
Chemidplus:0003848246
EPA/NOAA CAMEO:hazardous materials
RTECS:MO3140000 for cas# 3848-24-6