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Heptane,2,2,4,6,6-pentamethyl-

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Name

Heptane,2,2,4,6,6-pentamethyl-

EINECS 250-816-8
CAS No. 13475-82-6 Density 0.75g/cm3
PSA 0.00000 LogP 4.49490
Solubility 25ug/L(25 oC) Melting Point -67°C
Formula C12H26 Boiling Point 177.1 °C at 760 mmHg
Molecular Weight 170.338 Flash Point 58.4 °C
Transport Information N/A Appearance liquid
Safety 62-24/25-23 Risk Codes 10-65
Molecular Structure Molecular Structure of 13475-82-6 (2,2,4,6,6-PENTAMETHYLHEPTANE) Hazard Symbols HarmfulXn; FlammableF
Synonyms

2,2,4,6,6-Pentamethylheptane;

 

Heptane,2,2,4,6,6-pentamethyl- Synthetic route

141-70-8

1,1-dineopentylethylene

13475-82-6

Permethyl 99A

Conditions
ConditionsYield
With nickel at 150℃; under 95616 Torr; Hydrogenation;
2437-52-7

3-tert-Butyl-2,4,4-trimethyl-pent-2-ene

13475-82-6

Permethyl 99A

Conditions
ConditionsYield
With nickel Hydrogenation;
115-11-7

isobutene

A

14720-74-2

2,2,4-trimethylheptane

B

13475-82-6

Permethyl 99A

Conditions
ConditionsYield
With sulfuric acid Hydrieren des Reaktionsgemisches in Gegenwart von Nickel bei 150grad und 16 at;
115-11-7

isobutene

13475-82-6

Permethyl 99A

Conditions
ConditionsYield
With aluminium trichloride; nitromethane at 70℃; Hydrierung der bei 178grad siedender Olefin-Fraktion an Raney-Nickel bei 200grad/200 at;
141-70-8

1,1-dineopentylethylene

Raney nickel

Raney nickel

13475-82-6

Permethyl 99A

Conditions
ConditionsYield
at 150℃; under 95616 Torr; Hydrogenation;
13475-82-6

Permethyl 99A

108-24-7

acetic anhydride

chromium (VI)-oxide

chromium (VI)-oxide

30667-81-3

4,4-dimethyl-2-neopentyl-valeric acid

Conditions
ConditionsYield
at 0℃;
13475-82-6

Permethyl 99A

1059627-08-5

C12(2)H26

Conditions
ConditionsYield
With 5% rhodium-on-charcoal; hydrogen; water-d2 at 160℃; for 12h;

Heptane,2,2,4,6,6-pentamethyl- Specification

The Heptane,2,2,4,6,6-pentamethyl-, with CAS registry number 13475-82-6, has the systematic name of 2,2,4,6,6-pentamethylheptane. Besides this, it is also called Permethyl 99A. And the chemical formula of this chemical is C12H26. This chemical is incompatible with oxidizing agents. What's more, its EINECS is 250-816-8.

Physical properties of Heptane,2,2,4,6,6-pentamethyl-: (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)Polarizability: 22.8×10-24cm3; (17)Surface Tension: 22.9 dyne/cm; (18)Density: 0.75 g/cm3; (19)Flash Point: 58.4 °C; (20)Enthalpy of Vaporization: 39.65 kJ/mol; (21)Boiling Point: 177.1 °C at 760 mmHg; (22)Vapour Pressure: 1.42 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Heptane,2,2,4,6,6-pentamethyl- is flammable. And it is harmful, so it may cause lung damage if swallowed. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. When use it, do not breathe vapour and avoid contact with skin and eyes.

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

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