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diacetic acid
acetonecarboxylic acid

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Name:3-oxobutanoic acid
CAS Number: 541-50-4Picture of molecule3D/inchi
Nikkaji Web:J4.508J
XlogP3-AA:-0.40 (est)
Molecular Weight:102.08942000
Formula:C4 H6 O3
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:cosmetic agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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US Patents:Search
EU Patents:Search
Pubchem Patents: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
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
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:
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
 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
Golm Metabolome Database:Search
UM BBD:Search
KEGG (GenomeNet):C00164
HMDB (The Human Metabolome Database):HMDB00060
Potential Blenders and core components note
None Found
Potential Uses:
 skin conditioning
Occurrence (nature, food, other):note
 not found in nature
 acetoacetic acid
 acetonecarboxylic acid
 acetylacetic acid
3-oxobutanoic acid
 butanoic acid, 3-oxo-
3-ketobutyric acid
beta-ketobutyric acid


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PubMed:Effect of hypoxia and short-term fasting on the plasma acetoacetic acid level in rats of different ages.
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PubMed:Different effects of subcutaneous D,L-3-hydroxybutyrate and acetoacetate injections on food intake in rats.
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PubMed:Intravenous feeding of the rat with short chain fatty acid esters. II. Monoacetoacetin.
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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