CAS No.3001-66-9,2-Octanethiol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3001-66-9
Name:	2-Octanethiol
Article Data:	16

Formula:	C₈H₁₈S
Molecular Weight:	146.297
Synonyms:	1-Methylheptylthiol;NSC 522669;octane-2-thiol;
EINECS:	221-086-8
Density:	0.835 g/cm³
Melting Point:	-79°C
Boiling Point:	188.4 °C at 760 mmHg
Flash Point:	55.7 °C
PSA:	38.80000
LogP:	3.27510

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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