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1,8-Octanedithiol

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Name

1,8-Octanedithiol

EINECS 214-738-8
CAS No. 1191-62-4 Density 0.945g/cm3
PSA 77.60000 LogP 3.18660
Solubility N/A Melting Point 0.9oC
Formula C8H18S2 Boiling Point 269.499 °C at 760 mmHg
Molecular Weight 178.363 Flash Point 101.106 °C
Transport Information UN 1170 Appearance liquid
Safety 36/37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 1191-62-4 (1,8-Octanedithiol) Hazard Symbols HarmfulXn
Synonyms

1,8-Octamethylenedithiol;

Article Data 8

1,8-Octanedithiol Specification

The 1,8-Octanedithiol, with CAS registry number 1191-62-4, has the systematic name of octane-1,8-dithiol. Besides this, it is also called 1,8-Dimercaptooctane. And the chemical formula of this chemical is C8H18S2. What's more, its EINECS is 214-738-8.

Physical properties of 1,8-Octanedithiol: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.214; (4)ACD/LogD (pH 7.4): 4.213; (5)ACD/BCF (pH 5.5): 938.874; (6)ACD/BCF (pH 7.4): 937.367; (7)ACD/KOC (pH 5.5): 4670.786; (8)ACD/KOC (pH 7.4): 4663.289; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 77.6 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 54.905 cm3; (15)Molar Volume: 188.685 cm3; (16)Polarizability: 21.766×10-24cm3; (17)Surface Tension: 33.561 dyne/cm; (18)Density: 0.945 g/cm3; (19)Flash Point: 101.106 °C; (20)Enthalpy of Vaporization: 48.718 kJ/mol; (21)Boiling Point: 269.499 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.

Preparation: this chemical can be prepared by octane-1,8-diol. This reaction will need reagents trifluoroacetic anhydride, polymer supported thiol and solvent CH2Cl2. The reaction time is 15 min with reaction temperature of 20 ℃. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
The 1,8-Octanedithiol irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C(CCCCS)CCCS
(2)InChI: InChI=1/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
(3)InChIKey: PGTWZHXOSWQKCY-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
(5)Std. InChIKey: PGTWZHXOSWQKCY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 882mg/kg (882mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

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