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
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.
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.
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 |
