CAS No.62199-62-6,2,2,4,4,6-Pentamethylheptane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	62199-62-6
Name:	2,2,4,4,6-Pentamethylheptane
Article Data:	1

Formula:	C₁₂H₂₆
Molecular Weight:	170.338
Synonyms:	Heptane, 2,2,4,4,6-pentamethyl-;
EINECS:	263-451-4
Density:	0.75 g/cm³
Melting Point:	-50.8°C (estimate)
Boiling Point:	186.6 °C at 760 mmHg
Flash Point:	63.2 °C
PSA:	0.00000
LogP:	4.49490

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Specification

The 2,2,4,4,6-Pentamethylheptane, with the CAS registry number 62199-62-6, is also known as Heptane, 2,2,4,4,6-pentamethyl-. Its EINECS registry number is 263-451-4. This chemical's molecular formula is C₁₂H₂₆ and molecular weight is 170.34. What's more, both its IUPAC name and systematic name are the same which is called 2,2,4,4,6-Pentamethylheptane.

Physical properties about 2,2,4,4,6-Pentamethylheptane are: (1)ACD/LogP: 6.22; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 6.22; (4) ACD/LogD (pH 7.4): 6.22; (5) ACD/BCF (pH 5.5): 31206.67; (6) ACD/BCF (pH 7.4): 31206.67; (7) ACD/KOC (pH 5.5): 57354.35; (8) ACD/KOC (pH 7.4): 57354.35; (9) #H bond acceptors: 0; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 0 Å²; (13) Index of Refraction: 1.42; (14) Molar Refractivity: 57.53 cm³; (15) Molar Volume: 227 cm³; (16) Surface Tension: 22.9 dyne/cm; (17) Density: 0.75 g/cm³; (18) Flash Point: 63.2 °C; (19) Enthalpy of Vaporization: 40.55 kJ/mol; (20) Boiling Point: 186.6 °C at 760 mmHg; (21) Vapour Pressure: 0.906 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(CC(C)C)CC(C)(C)C
(2) InChI: InChI=1/C12H26/c1-10(2)8-12(6,7)9-11(3,4)5/h10H,8-9H2,1-7H3
(3) InChIKey: NOFQKTWPZFUCOO-UHFFFAOYAB