4'-Hydroxyvalerophenone - CAS 2589-71-1
Catalog: |
BB019065 |
Product Name: |
4'-Hydroxyvalerophenone |
CAS: |
2589-71-1 |
Synonyms: |
1-(4-hydroxyphenyl)pentan-1-one |
IUPAC Name: | 1-(4-hydroxyphenyl)pentan-1-one |
Description: | 4'-Hydroxyvalerophenone (CAS# 2589-71-1) is a useful research chemical. |
Molecular Weight: | 178.23 |
Molecular Formula: | C11H14O2 |
Canonical SMILES: | CCCCC(=O)C1=CC=C(C=C1)O |
InChI: | InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3 |
InChI Key: | ZKCJJGOOPOIZTE-UHFFFAOYSA-N |
Boiling Point: | 358.8 ℃ at 760 mmHg |
Melting Point: | 62-65 ℃ |
Density: | 1.055 g/cm3 |
Appearance: | White to light beige powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00009719 |
LogP: | 2.76510 |
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 |
16797984 | 20060901 | Synthesis, biochemical evaluation and rationalisation of the inhibitory activity of a series of 4-hydroxyphenyl ketones as potential inhibitors of 17beta-hydroxysteroid dehydrogenase type 3 (17beta-HSD3) | Bioorganic & medicinal chemistry letters |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.099379685 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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