-
Name
2-Octanethiol
- EINECS 221-086-8
- CAS No. 3001-66-9
- Article Data16
- CAS DataBase
- Density 0.835 g/cm3
- Solubility
- Melting Point -79°C
- Formula C8H18S
- Boiling Point 188.4 °C at 760 mmHg
- Molecular Weight 146.297
- Flash Point 55.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-Methylheptylthiol;NSC 522669;octane-2-thiol;
- PSA 38.80000
- LogP 3.27510
2-Octanethiol Specification
The 2-Octanethiol, with the CAS registry number 3001-66-9 and EINECS registry number 221-086-8, has the systematic name and IUPAC name of octane-2-thiol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H18S.
The characteristics of 2-Octanethiol are as followings: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 1003.71; (6)ACD/BCF (pH 7.4): 1003.35; (7)ACD/KOC (pH 5.5): 4899.5; (8)ACD/KOC (pH 7.4): 4897.71; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 46.96 cm3; (15)Molar Volume: 175 cm3; (16)Polarizability: 18.61×10-24cm3; (17)Surface Tension: 27.1 dyne/cm; (18)Density: 0.835 g/cm3; (19)Flash Point: 55.7 °C; (20)Enthalpy of Vaporization: 40.72 kJ/mol; (21)Boiling Point: 188.4 °C at 760 mmHg; (22)Vapour Pressure: 0.827 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: SC(C)CCCCCC
(2)InChI: InChI=1/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
(3)InChIKey: BZXFEMZFRLXGCY-UHFFFAOYAS
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