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590-73-8

Basic Information
CAS No.: 590-73-8
Name: Hexane, 2,2-dimethyl-
Article Data: 35
Cas Database
Molecular Structure:
Molecular Structure of 590-73-8 (Hexane, 2,2-dimethyl-)
Formula: C8H18
Molecular Weight: 114.231
Synonyms: 2,2-Dimethylhexane;NSC 174065;
EINECS: 209-689-4
Density: 0.711 g/cm3
Melting Point: -121.1℃
Boiling Point: 105.7 °C at 760 mmHg
Flash Point: 26 °F
Solubility: 0.2mg/L(temperature not stated)
Appearance: colorless liquid.
Hazard Symbols: FlammableF, HarmfulXn, DangerousN
Risk Codes: 11-38-50/53-65-67
Safety: 9-16-29-33-60-61-62
Transport Information: UN 3295
PSA: 0.00000
LogP: 3.22270
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Specification

The Hexane, 2, 2-dimethyl-, with the CAS registry number of 590-73-8, is also known as n-Butyltrimethylmathane. It belongs to the product categories of Acyclic; Alkanes; Organic Building Blocks. Its EINECS registry number is 209-689-4. This chemical's molecular formula is C8H18 and molecular weight is 114.23. What's more, its IUPAC name is 2, 2-Dimethylhexane. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant, heat source, ignition source. Besides, it can be used as contrast samples of chemical reagent and gas chromatography.

Physical properties about Hexane, 2, 2-dimethyl- are: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.64; (4)ACD/LogD (pH 7.4): 4.64; (5)ACD/BCF (pH 5.5): 1980.43; (6)ACD/BCF (pH 7.4): 1980.43; (7)ACD/KOC (pH 5.5): 7969.26; (8)ACD/KOC (pH 7.4): 7969.26; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.401; (14)Molar Refractivity: 39.07 cm3; (15)Molar Volume: 160.6 cm3; (16)Surface Tension: 21.4 dyne/cm; (17)Density: 0.711 g/cm3; (18)Enthalpy of Vaporization: 32.07 kJ/mol; (19)Boiling Point: 105.7 °C at 760 mmHg; (20)Vapour Pressure: 34.1 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Diphenylphosphane; potassium salt with 2, 2-Dimethyl-1-iodohexane. The reaction needs solvent Tetrahydrofuran. The yield is about 84 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to skin. And it is very toxic to aquatic organisms. In addition, this material and its container must be disposed of as hazardous waste. Besides, this chemical is highly flammable, it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition. What's more, it must be placed in a well-ventilated place.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)CCCC
(2) InChI: InChI=1/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
(3) InChIKey: FLTJDUOFAQWHDF-UHFFFAOYAU