4-Octanol - CAS 589-62-8

Catalog:	BB030218
Product Name:	4-Octanol
CAS:	589-62-8
Synonyms:	octan-4-ol

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Computed Properties

IUPAC Name:	octan-4-ol
Description:	4-Octanol (CAS# 589-62-8) is a general reagent used in the synthesis of 3,3-disubstituted oxindoles through Pd-catalyzed intramolecular.
Molecular Weight:	130.23
Molecular Formula:	C8H18O
Canonical SMILES:	CCCCC(CCC)O
InChI:	InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3
InChI Key:	WOFPPJOZXUTRAU-UHFFFAOYSA-N
Boiling Point:	174-176 °C (lit.)
Purity:	99 %
Density:	0.82 g/cm³
Appearance:	Clear colorless liquid
LogP:	2.33760

Publication Number	Title	Priority Date
CN-113083514-A	Double-ligand type oxadiazole thioketone collecting agent and preparation method and application thereof	20210420
CN-112834639-A	Series connection method of solid phase extraction columns for separating volatile ester flavor substances in white spirit	20201231
CN-111672160-A	Method for doping graphene in gas chromatography column stationary phase	20200618
CN-111579656-A	Pretreatment device and method for extracting flavor components in wine or beverage products	20200414
EP-3892660-A1	Polyurethane foams based on polyether carbonate polyols	20200408

PMID	Publication Date	Title	Journal
22715463	20120728	Intermolecular central to axial chirality transfer in the self-assembled biphenyl containing amino acid-oxalamide gelators	Chemical communications (Cambridge, England)
20195691	20100201	Orientational order in liquid crystals exhibited by some binary mixtures of rod-like and bent-core molecules	The European physical journal. E, Soft matter
19928856	20091216	Imaging hindered rotations of alkoxy species on TiO(2)(110)	Journal of the American Chemical Society
15697617	20050101	Two-dimensionally periodic phases in mixtures of compounds made of rodlike and bent-core molecules	Physical review. E, Statistical, nonlinear, and soft matter physics
12714082	20030501	Solvent influence on excited-state intramolecular proton transfer in 3-hydroxychromone derivatives studied by cryogenic high-resolution fluorescence spectroscopy	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	52.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.135765193
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.135765193
Rotatable Bond Count:	5
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7