3-Methyl-2-pentanol - CAS 565-60-6
Catalog: |
BB029404 |
Product Name: |
3-Methyl-2-pentanol |
CAS: |
565-60-6 |
Synonyms: |
3-methylpentan-2-ol |
IUPAC Name: | 3-methylpentan-2-ol |
Description: | 3-Methyl-2-pentanol (CAS# 565-60-6) is a metabolite found in the urine of rats exposed to controlled concentration of 3-Methylpentane. It is also an intermediate in the manufacture of other chemicals, such as methylchlorobutanes and methylchloropentanes. |
Molecular Weight: | 102.17 |
Molecular Formula: | C6H14O |
Canonical SMILES: | CCC(C)C(C)O |
InChI: | InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3 |
InChI Key: | ZXNBBWHRUSXUFZ-UHFFFAOYSA-N |
Boiling Point: | 133.5 °C at 760 mmHg |
Density: | 0.831 g/cm3 |
LogP: | 1.41330 |
GHS Hazard Statement: | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
12467043 | 20030101 | Interpretation of enantioresolution in nordeoxycholic acid channels based on the four-location model | Chirality |
Complexity: | 43.4 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 102.104465066 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 102.104465066 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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