α-Hydroxyisobutyric acid - CAS 594-61-6
Catalog: |
BB030391 |
Product Name: |
α-Hydroxyisobutyric acid |
CAS: |
594-61-6 |
Synonyms: |
2-hydroxy-2-methylpropanoic acid |
IUPAC Name: | 2-hydroxy-2-methylpropanoic acid |
Description: | α-Hydroxyisobutyric acid (CAS# 594-61-6) is used as a reagent in the preparation of fully functionalized tetronic acids. Also used in the synthesis of bioisosteres of trimethadione, N-derivative-1,2,3-oxathiazolidine-4-one-2,2-dioxides from α-hydroxyamides which display anticonvulsant activity. |
Molecular Weight: | 104.10 |
Molecular Formula: | C4H8O3 |
Canonical SMILES: | CC(C)(C(=O)O)O |
InChI: | InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) |
InChI Key: | BWLBGMIXKSTLSX-UHFFFAOYSA-N |
Boiling Point: | 84 °C (1.5 torr) |
Melting Point: | 77-81°C |
Flash Point: | 114°C/12mm |
Purity: | 98 % |
Solubility: | water, 1e+006 mg/L @ 25 °C (est) |
Appearance: | White to off-white needle-like crystals or |
Storage: | Store in a cool, dry place. Keep container closed when not in use. Refrigerator (approx 4°C). |
MDL: | MFCD00004459 |
LogP: | -0.15810 |
Stability: | Stable under normal temperatures and pressures. |
GHS Hazard Statement: | H302 (49.12%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
25576605 | 20150301 | Metabolism of 2-methylpropene (isobutylene) by the aerobic bacterium Mycobacterium sp. strain ELW1 | Applied and environmental microbiology |
23116604 | 20130601 | Biodegradation of gasoline ether oxygenates | Current opinion in biotechnology |
23095112 | 20121101 | Short-term changes of the urine metabolome after bariatric surgery | Omics : a journal of integrative biology |
22719309 | 20120601 | Lithium bis-(2-methyl-lactato)borate monohydrate | Acta crystallographica. Section E, Structure reports online |
22433853 | 20120504 | Bacterial acyl-CoA mutase specifically catalyzes coenzyme B12-dependent isomerization of 2-hydroxyisobutyryl-CoA and (S)-3-hydroxybutyryl-CoA | The Journal of biological chemistry |
Complexity: | 84.9 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 104.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 104.047344113 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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