1,6-Hexanediol - CAS 629-11-8

Catalog:	BB031879
Product Name:	1,6-Hexanediol
CAS:	629-11-8
Synonyms:	hexane-1,6-diol
Application:	Used as a solvent, an intermediate for nylon and polyesters, a coupling agent, a coal coating, a plasticizer, and in gasoline refining and the production of varnishes, adhesives, drugs, and textiles.

Technical Data

IUPAC Name:	hexane-1,6-diol
Description:	1,6-Hexanediol (CAS# 629-11-8) is a useful research chemical.
Molecular Weight:	118.17
Molecular Formula:	C6H14O2
Canonical SMILES:	C(CCCO)CCO
InChI:	InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI Key:	XXMIOPMDWAUFGU-UHFFFAOYSA-N
Boiling Point:	250 °C (lit.)
Melting Point:	38-42 °C (lit.)
Flash Point:	215 °F
Purity:	> 97.0 % (GC)
Density:	0.96 g/cm³
Solubility:	In water, 2.0X10+5 mg/L at 25 °C (est)
Appearance:	White to almost white powder to lump
Storage:	2-8 °C
Decomposition:	When heated to decomposition it emits acrid smoke and fumes
MDL:	MFCD00002985
LogP:	0.53140
Refractive Index:	1.457
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.0005 [mmHg]

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PMID	Publication Date	Title	Journal
22998632	20121019	Dimerization control in the self-assembly behavior of copillar[5]arenes bearing ω-hydroxyalkoxy groups	The Journal of organic chemistry
22101957	20120501	Toxic epidermal necrolysis following allergic contact dermatitis caused by occupational exposure to ultraviolet-cured inks	Acta dermato-venereologica
22213479	20120301	Ion permeable microcapsules for the release of biologically available ions for remineralization	Journal of biomedical materials research. Part A
22054568	20120101	Kinetics of monomer biodegradation in soil	Journal of environmental management
22276118	20120101	A novel, 'double-clamp' binding mode for human heme oxygenase-1 inhibition	PloS one

Complexity:	31.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.099379685
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	118.099379685
Rotatable Bond Count:	5
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3