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acetoin butyrate

Chemical Structure

General Material Information

Preferred name acetoin butyrate
Trivial Name 1-Methyl-2-oxopropyl butanoate
Short Description butan-3-one-2-yl butanoate
Formula C8 H14 O3
CAS Number 84642-61-5
FEMA Number 3332
Flavis Number 9.264
ECHA Number 283-438-7
FDA UNII SEN8DCI58L
Nikkaji Number J333.551H
MDL MFCD00053090
COE Number 10525
xLogP3-AA 1.10 (est)
NMR Predictor External link
JECFA Food Flavoring 407 butan-3-one-2-yl butanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 84642-61-5 ; BUTAN-3-ONE-2-YL BUTANOATE
Synonyms
  • acetoin butanoate
  • acetoin butyrate natural
  • acetoyl butyrate
  • 3-oxo butan-2-yl butanoate
  • 3-oxo butan-2-yl butyrate
  • butan-3-one-2-yl butanoate
  • butan-3-one-2-yl butanoate FCC
  • butan-3-one-2-yl butanoate, natural
  • butan-3-one-2-yl butyrate
  • butan-3-one-2-yl-butanoate
  • sec- butan-3-onyl butyrate
  • 2-keto butan-3-yl butanoate
  • butanoic acid 1-methyl-2-oxopropyl ester
  • butanoic acid, 1-methyl-2-oxopropyl ester
  • 3-( butanoyloxy)-2-butanone
  • 1-methyl-2-oxopropyl butyrate
  • 3-oxobutan-2-yl butanoate
  • 1-Methyl-2-oxopropyl butanoate
  • (1-Methyl-2-oxo-propyl) butanoate

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

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Literature & References

3-oxobutan-2-yl butanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:84642-61-5
Pubchem (cid):529253
Pubchem (sid):135311401
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)

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
HMDB (The Human Metabolome Database):HMDB36230
FooDB:FDB015088
Export Tariff Code:2914.19.9090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 158.19717407227
Specific gravity @ 25 °C
Pounds per Gallon 8.105 to 8.188
Refractive Index 1.412 to 1.422 @ 20 °C
Vapor Pressure 0.236 mmHg @ 25 °C
Flash Point TCC Value 81.67 °C TCC
logP (o/w) 1.076 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
fixed oils Yes
propylene glycol Yes
water, 6518 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Creamy
fruity, cheesy, acetic, creamy, berry, buttery, musty
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 12 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 10.00 % in propylene glycol. fruity cheese acetic creamy dried berry butter
Mosciano, Gerard P&F 21, No. 1, 33, (1996) Creamy, musty and buttery
Flavor Type: Creamy
creamy, custard
Mosciano, Gerard P&F 21, No. 1, 33, (1996) At 50.00 ppm. Creamy mouthfeel with creamy and custard-like notes

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
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-mouse LD50 > 8000 mg/kg
(Pellmont, 1969a)

oral-rat LD50 > 8000 mg/kg
(Pellmont, 1969a)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for acetoin butyrate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (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: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -75.00000
beverages(nonalcoholic): -5.00000
beverages(alcoholic): -25.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -25.00000
fruit ices: -25.00000
gelatins / puddings: -30.00000
granulated sugar: --
gravies: --
hard candy: -50.00000
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 ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :529253
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-oxobutan-2-yl butanoate
Chemidplus:0084642615