(±)-2-Octanol - CAS 123-96-6

Technical Data

IUPAC Name:	octan-2-ol
Description:	(±)-2-Octanol (CAS# 123-96-6) is used as a chemical reagent in the synthesis of a variety of pharmaceutical compounds usually through its oxidation to a ketone or aldehyde. Used in the synthesis of piperine derivates as MAO A & B inhibitors.
Molecular Weight:	130.23
Molecular Formula:	C8H18O
Canonical SMILES:	CCCCCCC(C)O
InChI:	InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI Key:	SJWFXCIHNDVPSH-UHFFFAOYSA-N
Boiling Point:	174-181 °C
Melting Point:	-38 °C
Flash Point:	71°C
Purity:	95 %
Density:	0.821 g/cm³
Solubility:	water, 990.9 mg/L @ 25 °C (est)
Appearance:	Colourless liquid with a pungent odour
Storage:	Sealed in dry, Room Temperature
Decomposition:	When heated to decomposition it emits acrid smoke and irritating vapors
MDL:	MFCD00004591
LogP:	2.33760
Refractive Index:	1.426
Stability:	Stable. Incompatible with strong oxidizing agents. Combustible.
Vapor Pressure:	0.24 [mmHg]

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113430147-A	Bacillus villagens QH-20011 with low pH tolerance and application thereof	20210730
CN-113492054-A	Method for refining ultra-low ash anthracite	20210722
CN-113311076-A	Method for rapidly distinguishing different varieties of rice based on aldehyde compounds	20210702
CN-113350878-A	High-zinc waste hydrochloric acid zinc extraction process and plate-and-frame filter press used for same	20210702
CN-113426568-A	High-sodium low-rank coal flotation sodium removal method and system	20210702

PMID	Publication Date	Title	Journal
23124473	20121102	Sol-gel entrapped Candida antarctica lipase B--a biocatalyst with excellent stability for kinetic resolution of secondary alcohols	Molecules (Basel, Switzerland)
22847187	20121001	Immobilization of Pseudomonas fluorescens lipase onto magnetic nanoparticles for resolution of 2-octanol	Applied biochemistry and biotechnology
22836214	20120726	Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from Candida antarctica	Molecules (Basel, Switzerland)
22763743	20120704	Application of hydrogen peroxide encapsulated in silica xerogels to oxidation reactions	Molecules (Basel, Switzerland)
22001848	20120101	Coupling of permeabilized cells of Gluconobacter oxydans and Ralstonia eutropha for asymmetric ketone reduction using H2 as reductant	Journal of biotechnology

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:	2.9