1,6-Hexanediol

Details:

1.Introduction of 629-11-8

1,6-Hexanediol has the CAS registry number of 629-11-8. Its IUPAC name is hexane-1,6-diol. It belongs to product categories of industrial/fine chemicals, alpha,omega-alkanediols, alpha, omega-bifunctional alkanes, monofunctional & alpha,omega-bifunctional alkanes, optimization reagents, protein structural analysis, x-ray crystallography, amine series, building blocks, chemical synthesis, organic building blocks, oxygen compounds, polyols.

2.Properties of 629-11-8

ACD/LogP: -0.068
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.07
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 5.5): 21.89
ACD/KOC (pH 7.4): 21.89
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
Polar Surface Area: 40.46?²
Index of Refraction: 1.449
Molar Refractivity: 32.916 cm³
Molar Volume: 122.588 cm³
Polarizability: 13.049 10-24cm³
Surface Tension: 37.9799995422363 dyne/cm
Density: 0.964 g/cm³
Flash Point: 101.667 °C
Enthalpy of Vaporization: 55.386 kJ/mol
Boiling Point: 239.673 °C at 760 mmHg
Vapour Pressure: 0.00700000021606684 mmHg at 25°C

3.Structure Descriptors of 629-11-8

(1)InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
(2)InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N
(3)Canonical SMILES : C(CCCO)CCO

4.Safety Information of 629-11-8

Risk Statements: 36/37/38
Safety Statements: 36/37-24/25-23
WGK Germany: 1
RTECS: MO2100000
HS Code: 29053980
Hazardous Substances Data: 629-11-8(Hazardous Substances Data)

5.Toxity of 629-11-8
 

6.Manufacturing of 629-11-8

(1)1,6-Hexanediol is produced industrially by the catalytic hydrogenation of adipic acid or of its esters. Mixtures of dicarboxylic acids and hydroxycarboxylic acids with C6 components formed in other processes (e.g., in cyclohexane oxidation) also can be used.
(2)Reduction of adipic acid ester with copper chromite catalyst.
(3)Reduction of ethyl adipate with copper chromite