4-Methylvaleric acid - CAS 646-07-1
Catalog: |
BB032514 |
Product Name: |
4-Methylvaleric acid |
CAS: |
646-07-1 |
Synonyms: |
4-methylpentanoic acid |
IUPAC Name: | 4-methylpentanoic acid |
Description: | 4-Methylvaleric acid (CAS# 646-07-1) is a useful research chemical. |
Molecular Weight: | 116.16 |
Molecular Formula: | C6H12O2 |
Canonical SMILES: | CC(C)CCC(=O)O |
InChI: | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
InChI Key: | FGKJLKRYENPLQH-UHFFFAOYSA-N |
Boiling Point: | 200.50 °C (EPI 4.0) |
Melting Point: | -33 °C |
Purity: | 98.0 % |
Density: | 0.922 g/cm3 |
Solubility: | Slightly soluble in water. |
Appearance: | Colorless to pale yellow liquid |
Storage: | Store tightly sealed under inert gas in a cool, well-ventilated area. |
MDL: | MFCD00002803 |
LogP: | 1.50720 |
Refractive Index: | 1.412 : 1.417 at 20 deg C |
Vapor Pressure: | 0.44 [mmHg] |
GHS Hazard Statement: | H311 (99.69%): Toxic in contact with skin [Danger Acute toxicity, dermal] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P361, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
30578912 | 20190315 | Look-alikes may not act alike: Gene expression regulation and cell-type-specific responses of three valproic acid analogues in the neural embryonic stem cell test (ESTn) | Toxicology letters |
22887019 | 20121101 | A phase 1/2 trial of HQK-1001, an oral fetal globin inducer, in sickle cell disease | American journal of hematology |
22926641 | 20121101 | Toxicological effects of environmentally relevant lead and zinc in halophyte Suaeda salsa by NMR-based metabolomics | Ecotoxicology (London, England) |
22865755 | 20120801 | Alternative method for gas chromatography-mass spectrometry analysis of short-chain fatty acids in faecal samples | Journal of separation science |
22003123 | 20120301 | Conserved valproic-acid-induced lipid droplet formation in Dictyostelium and human hepatocytes identifies structurally active compounds | Disease models & mechanisms |
Complexity: | 76.6 |
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: | 3 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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