2-Hydroxy-3-methylbutyric acid - CAS 4026-18-0
Catalog: |
BB024403 |
Product Name: |
2-Hydroxy-3-methylbutyric acid |
CAS: |
4026-18-0 |
Synonyms: |
2-hydroxy-3-methylbutanoic acid |
IUPAC Name: | 2-hydroxy-3-methylbutanoic acid |
Description: | 2-Hydroxy-3-methylbutyric acid (CAS# 4026-18-0) is a α-hydroxylated butyric acid derivative used as a marker in chemical diagnosis of organic aciduria and other inborn errors. 2-Hydroxy-3-methylbutyric Acid is also used as a metabolomic biomarkers in preeclampsia. |
Molecular Weight: | 118.13 |
Molecular Formula: | C5H10O3 |
Canonical SMILES: | CC(C)C(C(=O)O)O |
InChI: | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) |
InChI Key: | NGEWQZIDQIYUNV-UHFFFAOYSA-N |
Boiling Point: | 237.6 °C at 760 mmHg |
Density: | 1.136 g/cm3 |
Solubility: | 350 mg/mL |
Appearance: | White crystals or powder |
MDL: | MFCD00004242 |
LogP: | 0.08790 |
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 |
Publication Number | Title | Priority Date |
WO-2015200442-A1 | Alkoxysilane-functionalized hydrocarbon compounds, intermediates thereof and methods of preparation thereof | 20140627 |
US-2015366814-A1 | All-natural enteric soft capsules comprising active ingredients | 20140623 |
WO-2015200149-A1 | All natural enteric soft capsules comprising active ingredients | 20140623 |
US-2015366815-A1 | Enteric soft capsule compositions | 20140620 |
WO-2015195656-A2 | Synthesis of polycyclic-carbamoylpyridone compounds | 20140620 |
PMID | Publication Date | Title | Journal |
22433398 | 20120301 | [Acute encephalopathy due to late-onset maple syrup urine disease in a school boy] | Zhongguo dang dai er ke za zhi = Chinese journal of contemporary pediatrics |
22234536 | 20120201 | Fermentative production of isobutene | Applied microbiology and biotechnology |
21349178 | 20110224 | Multi-omics approach to study the growth efficiency and amino acid metabolism in Lactococcus lactis at various specific growth rates | Microbial cell factories |
21347425 | 20110209 | Characterisation of human embryonic stem cells conditioning media by 1H-nuclear magnetic resonance spectroscopy | PloS one |
21060933 | 20110201 | Drug metabolome of the simvastatin formed by human intestinal microbiota in vitro | Molecular bioSystems |
Complexity: | 87.7 |
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: | 0.5 |
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