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80867-38-5

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Basic Information
CAS No.: 80867-38-5
Name: 2,4,6-Trimethylnonane-4-thiol
Molecular Structure:
Molecular Structure of 80867-38-5 (2,4,6-Trimethylnonane-4-thiol)
Formula: C12H26S
Molecular Weight: 202.39984
Synonyms: 2,4,6-trimethylnonane-4-thiol;2,4,6-Trimethyl-4-nonanethiol;Einecs 279-608-5
EINECS: 279-608-5
Density: 0.838 g/cm3
Boiling Point: 242.6 °C at 760 mmHg
Flash Point: 85.7 °C
PSA: 38.80000
LogP: 4.54730
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Specification

The 2,4,6-Trimethylnonane-4-thiol is an organic compound with the formula C12H26S. The IUPAC name of this chemical is 2,4,6-trimethylnonane-4-thiol. With the CAS registry number 80867-38-5, it is also named as 2,4,6-Trimethyl-4-nonanethiol.

Physical properties about 2,4,6-Trimethylnonane-4-thiol are: (1)ACD/LogP: 5.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.83; (4)ACD/LogD (pH 7.4): 5.83; (5)ACD/BCF (pH 5.5): 15815.97; (6)ACD/BCF (pH 7.4): 15807.22; (7)ACD/KOC (pH 5.5): 35261.39; (8)ACD/KOC (pH 7.4): 35241.88; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 25.3 Å2; (11)Index of Refraction: 1.454; (12)Molar Refractivity: 65.42 cm3; (13)Molar Volume: 241.4 cm3; (14)Polarizability: 25.93×10-24cm3; (15)Surface Tension: 27.1 dyne/cm; (16)Density: 0.838 g/cm3; (17)Flash Point: 85.7 °C; (18)Enthalpy of Vaporization: 46.01 kJ/mol; (19)Boiling Point: 242.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0524 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: SC(CC(C)C)(CC(CCC)C)C
(2)InChI: InChI=1/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3
(3)InChIKey: UHWKUFSXTLGDBC-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3
(5)Std. InChIKey: UHWKUFSXTLGDBC-UHFFFAOYSA-N