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1322-36-7

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Basic Information
CAS No.: 1322-36-7
Name: dodecanethiol
Molecular Structure:
Molecular Structure of 1322-36-7 (dodecanethiol)
Formula: C12H26S
Molecular Weight: 202.3998
Synonyms: Isododecyl mercaptan;
EINECS: 215-338-6
Density: 0.841 g/cm3
Melting Point: -7℃
Boiling Point: 275.328 °C at 760 mmHg
Flash Point: 87.778 °C
Solubility: IMMISCIBLE
Hazard Symbols: R36/37/38:;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
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Specification

The CAS registry number of Dodecyl thiol is 1322-36-7. This chemical is also named as Isododecyl mercaptan. Its EINECS registry number is 215-338-6. In addition, its molecular formula is C12H26S and molecular weight is 202.3998. Its systematic name and IUPAC name are the same which is called dodecane-1-thiol.

Physical properties about Dodecyl thiol are: (1)ACD/LogP: 6.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.536; (4)ACD/LogD (pH 7.4): 6.536; (5)ACD/BCF (pH 5.5): 54668.742; (6)ACD/BCF (pH 7.4): 54625.301; (7)ACD/KOC (pH 5.5): 85675.016; (8)ACD/KOC (pH 7.4): 85606.938; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.457; (13)Molar Refractivity: 65.54 cm3; (14)Molar Volume: 240.665 cm3; (15)Surface Tension: 29.616 dyne/cm; (16)Density: 0.841 g/cm3; (17)Flash Point: 87.778 °C; (18)Enthalpy of Vaporization: 49.311 kJ/mol; (19)Boiling Point: 275.328 °C at 760 mmHg; (20)Vapour Pressure: 0.009 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCCCCS
(2)InChI: InChI=1/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
(3)InChIKey: WNAHIZMDSQCWRP-UHFFFAOYAL