2,2-Dimethylbutyric acid - CAS 595-37-9
Catalog: |
BB030413 |
Product Name: |
2,2-Dimethylbutyric acid |
CAS: |
595-37-9 |
Synonyms: |
2,2-dimethylbutanoic acid |
IUPAC Name: | 2,2-dimethylbutanoic acid |
Description: | 2,2-Dimethylbutyric acid (CAS# 595-37-9) is a potential treatment for thalassemia and hemoglobinopathies. |
Molecular Weight: | 116.16 |
Molecular Formula: | C6H12O2 |
Canonical SMILES: | CCC(C)(C)C(=O)O |
InChI: | InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) |
InChI Key: | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
Boiling Point: | 94-96 °C (5 mmHg) |
Melting Point: | -14°C |
Flash Point: | 175 °F |
Purity: | 98 % |
Density: | 0.928 g/cm3 |
Appearance: | Colorless liquid |
MDL: | MFCD00004200 |
LogP: | 1.50720 |
Refractive Index: | 1.4154 |
GHS Hazard Statement: | H315 (97.41%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021122978-A1 | Non aqueous crosslinkable composition | 20191219 |
EP-3839025-A1 | Cleaning product | 20191217 |
EP-3839028-A1 | Cleaning product | 20191217 |
US-2021179971-A1 | Cleaning product | 20191217 |
US-2021179980-A1 | Cleaning product | 20191217 |
PMID | Publication Date | Title | Journal |
22887019 | 20121101 | A phase 1/2 trial of HQK-1001, an oral fetal globin inducer, in sickle cell disease | American journal of hematology |
21422239 | 20110801 | Evaluation of safety and pharmacokinetics of sodium 2,2 dimethylbutyrate, a novel short chain fatty acid derivative, in a phase 1, double-blind, placebo-controlled, single-dose, and repeat-dose studies in healthy volunteers | Journal of clinical pharmacology |
21886906 | 20110701 | Synthesis, characterization and quantification of simvastatin metabolites and impurities | Scientia pharmaceutica |
21558467 | 20110601 | Short-term toxicity study of ST-20 (NSC-741804) by oral gavage in Sprague-Dawley rats | Toxicologic pathology |
21265025 | 20110404 | In-situ XAFS studies of Mn12 molecular-cluster batteries: super-reduced Mn12 clusters in solid-state electrochemistry | Chemistry, an Asian journal |
Complexity: | 94.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 116.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 116.083729621 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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