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94201-22-6

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Basic Information
CAS No.: 94201-22-6
Name: 1-methoxyundecane-3-thiol
Molecular Structure:
Molecular Structure of 94201-22-6 (1-methoxyundecane-3-thiol)
Formula: C12H26OS
Molecular Weight: 218.39924
Synonyms: 1-methoxyundecane-3-thiol;1-Methoxy-3-undecanethiol
EINECS: 303-606-6
Density: 0.882 g/cm3
Boiling Point: 282.8 °C at 760 mmHg
Flash Point: 124.8 °C
PSA: 48.03000
LogP: 4.07190
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Specification

The 3-Undecanethiol,1-methoxy- is an organic compound with the formula C12H26OS. The IUPAC name of this chemical is 1-methoxyundecane-3-thiol. With the CAS registry number 94201-22-6, it is also named as 1-Methoxy-3-undecanethiol.

Physical properties about 3-Undecanethiol,1-methoxy- are: (1)ACD/LogP: 4.94; (2)ACD/LogD (pH 5.5): 4.94; (3)ACD/LogD (pH 7.4): 4.94; (4)ACD/BCF (pH 5.5): 3331.61; (5)ACD/BCF (pH 7.4): 3327.48; (6)ACD/KOC (pH 5.5): 11564.02; (7)ACD/KOC (pH 7.4): 11549.67; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 34.53 Å2; (11)Index of Refraction: 1.455; (12)Molar Refractivity: 67.24 cm3; (13)Molar Volume: 247.4 cm3; (14)Polarizability: 26.65×10-24cm3; (15)Surface Tension: 29.8 dyne/cm; (16)Density: 0.882 g/cm3; (17)Flash Point: 124.8 °C; (18)Enthalpy of Vaporization: 50.07 kJ/mol; (19)Boiling Point: 282.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00563 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(C)CCC(S)CCCCCCCC
(2)InChI: InChI=1/C12H26OS/c1-3-4-5-6-7-8-9-12(14)10-11-13-2/h12,14H,3-11H2,1-2H3
(3)InChIKey: HUUJQDFMPMNKGP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C12H26OS/c1-3-4-5-6-7-8-9-12(14)10-11-13-2/h12,14H,3-11H2,1-2H3
(5)Std. InChIKey: HUUJQDFMPMNKGP-UHFFFAOYSA-N