3-Heptanol - CAS 589-82-2
Catalog: |
BB030220 |
Product Name: |
3-Heptanol |
CAS: |
589-82-2 |
Synonyms: |
heptan-3-ol |
IUPAC Name: | heptan-3-ol |
Description: | 3-Heptanol (CAS# 589-82-2) is a reagent for the synthesis of antihypercholesterolemia drug Ezetimibe. Also a reagent for the preparation of 1-(4-fluorophenyl)-(3R)-[3-(4-fluorophenyl)-(3S)-hydroxypropyl]-(4S)-(4-hydroxyphenyl)-2-azetidinone (SCH 58235) designed as inhibitor of cholesterol absorption. |
Molecular Weight: | 116.20 |
Molecular Formula: | C7H16O |
Canonical SMILES: | CCCCC(CC)O |
InChI: | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
InChI Key: | RZKSECIXORKHQS-UHFFFAOYSA-N |
Boiling Point: | 66 °C / 20 mmHg (lit.) |
Flash Point: | 130 °F |
Density: | 0.818 g/cm3 |
Appearance: | Colorless liquid |
MDL: | MFCD00004586 |
LogP: | 1.94750 |
Refractive Index: | n20/D 1.421(lit.) |
Vapor Pressure: | 0.74 [mmHg] |
GHS Hazard Statement: | H226 (99.94%): Flammable liquid and vapor [Warning Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P330, P370+P378, P403+P235, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22836214 | 20120726 | Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from Candida antarctica | Molecules (Basel, Switzerland) |
21676453 | 20110901 | Inhibition of MMPs by alcohols | Dental materials : official publication of the Academy of Dental Materials |
18329690 | 20080501 | Detection of fungal development in closed spaces through the determination of specific chemical targets | Chemosphere |
11990543 | 20010201 | Solvent effect on ion-pair extraction of 2-(2-pyridylazo)-1-naphthol-4-sulfonate anion with solvated hydroxonium ion using alcohols and 1-octanol/octane mixed solvents | Analytical sciences : the international journal of the Japan Society for Analytical Chemistry |
Complexity: | 43.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 116.120115130 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 116.120115130 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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