4-Heptanethiol,2,2,4,6,6-pentamethyl- supplier

Name
2,2,4,6,6-pentamethylheptane-4-thiol
EINECS 296-714-7
CAS No. 93002-38-1
Density 0.84 g/cm³
Solubility
Melting Point
Formula C₁₂H₂₆S
Boiling Point 218.8 °C at 760 mmHg
Molecular Weight 202.39984
Flash Point 72.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,2,4,6,6-Pentamethyl-4-heptanethiol;
PSA 38.80000
LogP 4.54730

4-Heptanethiol,2,2,4,6,6-pentamethyl- 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

Product Name

2,2,4,6,6-pentamethylheptane-4-thiol

4-Heptanethiol,2,2,4,6,6-pentamethyl- Specification

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