EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

diacetic acid
acetonecarboxylic acid

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Name:3-oxobutanoic acid
CAS Number: 541-50-4Picture of molecule3D/inchi
FDA UNII:4ZI204Y1MC
Nikkaji Web:J4.508J
XlogP3-AA:-0.40 (est)
Molecular Weight:102.08942000
Formula:C4 H6 O3
NMR Predictor:Predict (works with chrome or firefox)
Category:cosmetic agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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Google Patents:Search
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PubMed:Search
NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 36.00 to 37.00 °C. @ 760.00 mm Hg
Boiling Point: 237.00 to 239.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.218000 mmHg @ 25.00 °C.
Flash Point: 233.00 °F. TCC ( 111.67 °C. )
logP (o/w): -0.467 (est)
Soluble in:
 water, 1.00E+06 mg/L @ 20 °C (exp)
Similar Items:note
2-oxobutanoic acid
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: skin conditioning
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Oxobutanoic Acid
 
Safety Information:
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
cosmetic agents
Recommendation for diacetic acid usage levels up to:
 not for fragrance use.
 
Recommendation for diacetic acid flavor usage levels up to:
 not for flavor use.
 
Safety References:
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 :96
National Institute of Allergy and Infectious Diseases:Data
3-oxobutanoic acid
Chemidplus:0000541504
 
References:
 3-oxobutanoic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):96
Pubchem (sid):134976127
 
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
CHEBI:View
CHEMBL:View
Golm Metabolome Database:Search
UM BBD:Search
KEGG (GenomeNet):C00164
HMDB (The Human Metabolome Database):HMDB00060
FooDB:FDB021801
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
 skin conditioning
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 AAE
 acetoacetic acid
 acetonecarboxylic acid
 acetylacetic acid
3-oxobutanoic acid
 butanoic acid, 3-oxo-
3-ketobutyric acid
beta-ketobutyric acid
 LIN
 

Articles:

PubMed:ß-Phenylethylamine as a novel nutrient treatment to reduce bacterial contamination due to Escherichia coli O157:H7 on beef meat.
PubMed:HPLC-DAD-ESI-MS/MS characterization of pyranoanthocyanins pigments formed in model wine.
PubMed:Chemical evaluation of HBED/Fe(3+) and the novel HJB/Fe(3+) chelates as fertilizers to alleviate iron chlorosis.
PubMed:Improvement of natural isolates of Saccharomyces cerevisiae strains for synthesis of a chiral building block using classic genetics.
PubMed:The influence of small doses of paracetamol on rabbit liver.
PubMed:Isolation and structural characterization of new anthocyanin-derived yellow pigments in aged red wines.
PubMed:Daily changes in parameters of energy metabolism in brain of rainbow trout: dependence on feeding.
PubMed:[Lactation and alcohol: clinical and nutritional effects].
PubMed:Repeated bouts of high-intensity exercise and muscle glycogen sparing in the rat.
PubMed:Anticipatory changes in liver metabolism and entrainment of insulin, glucagon, and corticosterone in food-restricted rats.
PubMed:Lipid turnover in alcoholics before and after an ethanol load.
PubMed:Influence of lasalocid, cationomycin and feeding frequency on the postprandial kinetics of some plasma parameters in the rumen vein, portal vein and mesenteric artery of sheep.
PubMed:Plasma ketone levels in neonatal calves fed medium chain triglycerides in milk.
PubMed:Postprandial de novo lipogenesis in alcoholic liver cirrhosis: relationship with fuel homeostasis and nutritional status.
PubMed:Scintigraphic study of gallbladder emptying and duodenogastric reflux during non-ulcerous dyspepsia.
PubMed:Metabolic effects of a single administration of growth hormone on lipid and carbohydrate metabolism in normal-weight and obese subjects.
PubMed:Lipogenesis from ketone bodies in perfused livers from streptozocin-induced diabetic rats.
PubMed:Response of ketone body metabolism to exercise during transition from postabsorptive to fasted state.
PubMed:Medium-chain triglycerides in infant formulas and their relation to plasma ketone body concentrations.
PubMed:Effect of hypoxia and short-term fasting on the plasma acetoacetic acid level in rats of different ages.
PubMed:Regulation of food intake by hepatic oxidative metabolism.
PubMed:Ketone kinetics and D-(-)-3-hydroxybutyrate-induced inhibition of feeding in rats.
PubMed:Reduced and compensatory growth: endocrine and metabolic changes during food restriction and refeeding in steers.
PubMed:Artifactual elevation of serum creatinine level due to fasting.
PubMed:Effect of propionic acid on ketogenesis in lactating sheep fed restricted rations or deprived of food.
PubMed:Different effects of subcutaneous D,L-3-hydroxybutyrate and acetoacetate injections on food intake in rats.
PubMed:Metabolic and endocrine responses of infants to breast milk and formulas.
PubMed:Substrate concentration changes during pregnancy in the guinea pig studied under unstressed steady state conditions.
PubMed:Intravenous feeding of the rat with short chain fatty acid esters. II. Monoacetoacetin.
PubMed:THE EFFECT OF INSULIN AND DEPRIVATION OF FOOD ON METABOLISM OF ACETOACETIC ACID BY MUSCLE.
 
Notes:
It is a weak organic acid and can be produced in the human liver under certain conditions of poor metabolism leading to excessive fatty acid breakdown (diabetes mellitus leading to diabetic ketoacidosis), it is then partially converted to acetone by decarboxylation and excreted either in urine or through respiration. Persistent mild hyperketonemia is a common finding in newborns. These compounds serve as an indispensable source of energy for extrahepatic tissues, especially the brain and lung of developing rats. Another important function of ketone bodies is to provide acetoacetyl-CoA and acetyl-CoA for synthesis of cholesterol, fatty acids, and complex lipids. During the early postnatal period, acetoacetate (AcAc) and beta-hydroxybutyrate are preferred over glucose as substrates for synthesis of phospholipids and sphingolipids in accord with requirements for brain growth and myelination. Thus, during the first 2 wk of postnatal development, when the accumulation of cholesterol and phospholipids accelerates, the proportion of ketone bodies incorporated into these lipids increases. On the other hand, an increased proportion of ketone bodies are utilized for cerebroside synthesis during the period of active myelination. In the lung, AcAc serves better than glucose as a precursor for the synthesis of lung phospholipids. The synthesized lipids, particularly dipalmityl phosphatidylcholine, are incorporated into surfactant, and thus have a potential role in supplying adequate surfactant lipids to maintain lung function during the early days of life. (PMID 3884391) The acid is also present in the metabolism of those undergoing starvation or prolonged physical exertion as part of gluconeogenesis. When ketone bodies are measured by way of urine concentration, acetoacetic acid, along with beta-hydroxybutyric acid or acetone, is what is detected. [HMDB]
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