2-Hydroxy-2-methylbutyric acid - CAS 3739-30-8
Catalog: |
BB023267 |
Product Name: |
2-Hydroxy-2-methylbutyric acid |
CAS: |
3739-30-8 |
Synonyms: |
2-Hydroxy-2-methyl-n-butyric acid |
IUPAC Name: | 2-hydroxy-2-methylbutanoic acid |
Description: | 2-Hydroxy-2-methylbutyric acid is used as an analyte in some metabolomic and urinary analyses. |
Molecular Weight: | 118.13 |
Molecular Formula: | C5H10O3 |
Canonical SMILES: | CCC(C)(C(=O)O)O |
InChI: | InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
InChI Key: | MBIQENSCDNJOIY-UHFFFAOYSA-N |
Boiling Point: | 237.6 °C at 760 mmHg |
Melting Point: | 74 °C |
Purity: | 98 % |
Density: | 1.144 g/cm3 |
Appearance: | White Powder |
Storage: | Keep container tightly closed in a dry place. |
MDL: | MFCD00004476 |
LogP: | 0.23200 |
GHS Hazard Statement: | H315 (100%): 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 |
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PMID | Publication Date | Title | Journal |
22967598 | 20120915 | Separation and analysis of lanthanides by isotachophoresis coupled with inductively coupled plasma mass spectrometry | Talanta |
21276272 | 20110131 | Modular Chemical Descriptor Language (MCDL): Stereochemical modules | Journal of cheminformatics |
21772982 | 20110101 | Liver Metabolic Alterations and Changes in Host Intercompartmental Metabolic Correlation during Progression of Malaria | Journal of parasitology research |
20412601 | 20100423 | Alterations in urine, serum and brain metabolomic profiles exhibit sexual dimorphism during malaria disease progression | Malaria journal |
18166518 | 20080101 | Derivatization of guar to sodium carboxy methyl hydroxy propyl derivative; characterization and evaluation | Pakistan journal of pharmaceutical sciences |
Complexity: | 99.8 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 118.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 118.062994177 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 57.5 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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