Basic information
- Name:
Heptane,2,2,6,6-tetramethyl-
- CAS No.:
40117-45-1
- Molecular Structure:
- Formula:
- C11H24
- Molecular Weight:
- 156.3083
- Synonyms:
- 2,2,6,6-Tetramethylheptane;
- Density:
- 0.743 g/cm3
- Boiling Point:
- 162.5 °C at 760 mmHg
- Flash Point:
- 47.5 °C
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Specification
The Heptane,2,2,6,6-tetramethyl- is an organic compound with the formula C11H24. The IUPAC name of this chemical is 2,2,6,6-tetramethylheptane. With the CAS registry number 40117-45-1, it is also named as Tetramethylheptane.
Physical properties about Heptane,2,2,6,6-tetramethyl- are: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 16991.39; (6)ACD/BCF (pH 7.4): 16991.39; (7)ACD/KOC (pH 5.5): 37118.02; (8)ACD/KOC (pH 7.4): 37118.02; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.417; (11)Molar Refractivity: 52.94 cm3; (12)Molar Volume: 210.2 cm3; (13)Polarizability: 20.98×10-24cm3; (14)Surface Tension: 22.9 dyne/cm; (15)Density: 0.743 g/cm3; (16)Flash Point: 47.5 °C; (17)Enthalpy of Vaporization: 38.26 kJ/mol; (18)Boiling Point: 162.5 °C at 760 mmHg; (19)Vapour Pressure: 2.82 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)CCCC(C)(C)C
(2)InChI: InChI=1/C11H24/c1-10(2,3)8-7-9-11(4,5)6/h7-9H2,1-6H3
(3)InChIKey: GKNMBVVJQTWDRT-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H24/c1-10(2,3)8-7-9-11(4,5)6/h7-9H2,1-6H3
(5)Std. InChIKey: GKNMBVVJQTWDRT-UHFFFAOYSA-N