1,6-Hexanediol

Product Information

Molecular Formula:
C6H14O2
Molecular Weight:
118.17
Description
1,6-Hexanediol (CAS# 629-11-8) is a useful research chemical.
Synonyms
hexane-1,6-diol
IUPAC Name
hexane-1,6-diol
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
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.
Storage
2-8 °C
Refractive Index
1.457
Stability
Stable under normal temperatures and pressures.
LogP
0.53140
Vapor Pressure
0.0005 [mmHg]
Henry's Law Constant
2.2X10-10 atm-cu m/mole at 25 °C (est)
Decomposition
When heated to decomposition it emits acrid smoke and fumes

Safety Information

Hazards
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P337+P313:
If eye irritation persists:
Get medical advice/attention.

Computed Properties

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

Patents

Publication Number Title Priority Date
EP-3818972-A2 Piroctone olamine granules for use in cosmetic compositions 2021-01-29
EP-3757145-A2 Microcellular polyurethane elastomers 2020-10-27
US-10934384-B1 Polyurethane elastomer compositions, and processes thereof 2020-09-09
US-10934385-B1 Polyurethane elastomers, bio-additive foam compositions 2020-09-09
US-11007134-B1 Ceramide containing capsules, ceramide compositions, and cosmetic compositions thereof 2020-03-31
US-11028217-B1 Thermoplastic polyurethane compositions comprising nitro-substituted polyester diols 2020-03-13
EP-3786211-A1 Curable composition and cured composition prepared therefrom 2020-02-28
EP-3677244-A2 Compositions comprising multilamellar vesicles 2020-02-04
US-10767004-B1 Tricyclodecane dimethanol composition and uses thereof 2020-01-13
US-10807063-B1 Device and method for continuously manufacturing acrylate compound 2019-12-31

Literatures

PMID Publication Date Title Journal
22998632 2012-10-19 Dimerization control in the self-assembly behavior of copillar[5]arenes bearing ω-hydroxyalkoxy groups The Journal of organic chemistry
22101957 2012-05-01 Toxic epidermal necrolysis following allergic contact dermatitis caused by occupational exposure to ultraviolet-cured inks Acta dermato-venereologica
22213479 2012-03-01 Ion permeable microcapsules for the release of biologically available ions for remineralization Journal of biomedical materials research. Part A
22054568 2012-01-01 Kinetics of monomer biodegradation in soil Journal of environmental management
22276118 2012-01-01 A novel, 'double-clamp' binding mode for human heme oxygenase-1 inhibition PloS one
22066681 2011-12-22 Theoretical calculation of the OH vibrational overtone spectra of 1,5-pentanediol and 1,6-hexanediol The journal of physical chemistry. A
21909543 2011-10-21 Poly(oxyalkylene) synthesis in Brønsted acid ionic liquids Chemical communications (Cambridge, England)
21887771 2011-08-22 Renewable chemicals: dehydroxylation of glycerol and polyols ChemSusChem
21057906 2011-03-01 Characterisation and deposition studies of recrystallised lactose from binary mixtures of ethanol/butanol for improved drug delivery from dry powder inhalers The AAPS journal
21393840 2011-03-01 Refolding, crystallization and preliminary X-ray crystallographic study of the whole extracellular regions of nectins Acta crystallographica. Section F, Structural biology and crystallization communications
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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