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93002-38-1

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Basic Information
CAS No.: 93002-38-1
Name: 2,2,4,6,6-pentamethylheptane-4-thiol
Molecular Structure:
Molecular Structure of 93002-38-1 (2,2,4,6,6-pentamethylheptane-4-thiol)
Formula: C12H26S
Molecular Weight: 202.39984
Synonyms: 2,2,4,6,6-Pentamethyl-4-heptanethiol;
EINECS: 296-714-7
Density: 0.84 g/cm3
Boiling Point: 218.8 °C at 760 mmHg
Flash Point: 72.5 °C
PSA: 38.80000
LogP: 4.54730
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Specification

The 4-Heptanethiol,2,2,4,6,6-pentamethyl-, with the CAS registry number 93002-38-1, is also known as t-Dodecanethiol. Its EINECS registry number is 296-714-7. This chemical's molecular formula is C12H26S and molecular weight is 202.39984. Its IUPAC name is called 2,2,4,6,6-pentamethylheptane-4-thiol.

Physical properties of 4-Heptanethiol,2,2,4,6,6-pentamethyl-: (1)ACD/LogP: 5.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.46; (4)ACD/LogD (pH 7.4): 5.46; (5)ACD/BCF (pH 5.5): 8369.32; (6)ACD/BCF (pH 7.4): 8364.29; (7)ACD/KOC (pH 5.5): 22358.93; (8)ACD/KOC (pH 7.4): 22345.51; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.455; (11)Molar Refractivity: 65.43 cm3; (12)Molar Volume: 240.8 cm3; (13)Surface Tension: 26.5 dyne/cm; (14)Density: 0.84 g/cm3; (15)Flash Point: 72.5 °C; (16)Enthalpy of Vaporization: 43.67 kJ/mol; (17)Boiling Point: 218.8 °C at 760 mmHg; (18)Vapour Pressure: 0.182 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)CC(C)(CC(C)(C)C)S
(2)InChI: InChI=1S/C12H26S/c1-10(2,3)8-12(7,13)9-11(4,5)6/h13H,8-9H2,1-7H3
(3)InChIKey: CXUHLUIXDGOURI-UHFFFAOYSA-N