CAS Number541-50-4
Synonyms3-KETOBUTYRATE; ACETOACETATE; 3-ketobutyric acid; acetacetic acid; 3-oxobutanate; diacetic acid; acetoncarboxylic acid; Acetoacetic Acid; 3-Oxobutyric acid; Acetyl acetic acid
Molecular FormulaC4H6O3
Molecular Weight102.09
Purity98%%
Density1.182g/cm3
Boiling Point237.7ºC at 760mmHg
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 541-50-4 |
| Catalog No. | 2A-4181146 |
| Chinese Name | 3-氧丁酸 |
| Synonyms | 3-KETOBUTYRATE; ACETOACETATE; 3-ketobutyric acid; acetacetic acid; 3-oxobutanate; diacetic acid; acetoncarboxylic acid; Acetoacetic Acid; 3-Oxobutyric acid; Acetyl acetic acid |
| Molecular Formula | C4H6O3 |
| Molecular Weight | 102.09 |
| Purity | 98% |
| Density | 1.182g/cm3 |
| Boiling Point | 237.7ºC at 760mmHg |
| Storage Condition | Store in a sealed and cool place. |
| Packaging | III |
| Application | Acetoacetate is an endogenous metabolite present in cerebrospinal fluid and blood and can be used to study meningitis, pregnancy, 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, preeclampsia/eclampsi |
| HTC | 2918300090 |
| PubChem ID | 3464 |
| MDL Number | C4H6O3 |
| SMILES | CC(=O)CC(=O)O |
| InChI | InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) |
| InChI Key | WDJHALXBUFZDSR-UHFFFAOYSA-N |
| Use of | Acetoacetic acid is an endogenous metabolite present in Cerebrospinal_Fluid and Blood that can be used for the research of Meningitis, Pregnancy, 3 Hydroxy 3 Methylglutaryl CoA Lyase Deficiency, Preeclampsia/Eclampsia, Diabetes Mellitus Type 2, Glucose Transporter Type 1 Deficiency Syndrome and Succinyl CoA:3 Oxoacid CoA Transferase Deficiency[1][2][3][4][5][6][7]. Properties Name acetoacetic acid Synonym More Synonyms Acetoacetic Acid Biological Activity Description Acetoacetic acid is an endogenous metabolite present in Cerebrospinal_Fluid and Blood that can be used for the research of Meningitis, Pregnancy, 3 Hydroxy 3 Methylglutaryl CoA Lyase Deficiency, Preeclampsia/Eclampsia, Diabetes Mellitus Type 2, Glucose Transporter Type 1 Deficiency Syndrome and Succinyl CoA:3 Oxoacid CoA Transferase Deficiency[1][2][3][4][5][6][7]. Related Catalog Research Areas >> Metabolic Disease Research Areas >> Neurological Disease Human Endogenous Metabolite References [1]. Lee N, et al. Endogenous toxic metabolites and implications in cancer therapy. Oncogene. 2020 Aug;39(35):5709-5720. [2]. Subramanian A, et al. Proton MR CSF analysis and a new software as predictors for the differentiation of meningitis in children. NMR Biomed. 2005 Jun;18(4):213-25. [3]. Bahado-Singh RO, et al. Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. [4]. Morris AA, et al. Hepatic mitochondrial 3-hydroxy-3-methylglutaryl-coenzyme a synthase deficiency. Pediatr Res. 1998 Sep;44(3):392-6. [5]. Tasker RC, et al. Hyperventilation in severe diabetic ketoacidosis. Pediatr Crit Care Med. 2005 Jul;6(4):405-11. [6]. Klepper J, et al. Effects of the ketogenic diet in the glucose transporter 1 deficiency syndrome. Prostaglandins Leukot Essent Fatty Acids. 2004 Mar;70(3):321-7. [7]. Snyderman SE, et al. Succinyl-CoA:3-ketoacid CoA-transferase deficiency. Pediatrics. 1998 Apr;101(4 Pt 1):709-11. Chemical & Physical Properties Molecular Formula C4H6O3 Exact Mass 102.03200 PSA 54.37000 LogP 0.05010 Index of Refraction 1.427 InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-N SMILES CC(=O)CC(=O)O Safety Information Safety Phrases S26-S36 RIDADR UN 1759 Packaging Group III HS Code 2918300090 Synthetic Route tert-Butyl acet... Acetoacetic Aci... Methyl acetoace... Acetoacetic Aci... Methyl acetoace... Acetoacetic Aci... 3-oxobutanoic a... 73018-20-9 Precursor & DownStream Precursor 10 CAS#:1694-31-1 tert-Butyl acet... CAS#:105-45-3 Methyl acetoacetate CAS#:141-97-9 Ethyl acetoacetate CAS#:7647-01-0 Hydrochloric acid DownStream 10 CAS#:106012-19-5 4-hydroxy-4-pyr... CAS#:37398-49-5 2-Acetyl-4-cyan... CAS#:3949-36-8 8-Acetyl dimeth... CAS#:143456-22-8 2,2-dimethyl-5-... |
| Tax Rebate | 9.0% |
| Supervision | None MFN tariff: 6.5% Ordinary tariff: 30.0% |
| Transport Info | Product name: Summary 2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives. Supervision conditions:None. VAT: 17.0%. Tax rebate rate:9.0%. MFN tariff: 6.5%. General tariff:30.0% |
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