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Hexamethyldisiloxane

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Hexamethyldisiloxane

EINECS 203-492-7
CAS No. 107-46-0 Density 0.79 g/cm3
Solubility insoluble in water Melting Point -59 °C
Formula C6H18OSi2 Boiling Point 100.9 °C at 760 mmHg
Molecular Weight 162.38 Flash Point 7.7 °C
Transport Information UN 1993 3/PG 2 Appearance Colorless or yellowish transparent liquid
Safety 16 Risk Codes 11
Molecular Structure Molecular Structure of 107-46-0 (Hexamethyldisiloxane) Hazard Symbols FlammableF
Synonyms

hexamethyl-Disiloxane;Hexamethyldisiloxane(HMDO);Disiloxane,hexamethyl-;Disiloxane, hexamethyl-;Silane, oxybis(trimethyl-;Oxybis (trimethylsilane);Oxybis(trimethylsilane);Bis(trimethylsilyl) oxide;Bis(trimethylsilyl)oxide;OS 10 (siloxane);Bistrimethylsilyl ether;Hexamethyldisiloxane (MM);Hexamethyldisiloxane (HMDSO);Bis(trimethylsilyl) ether;trimethyl-trimethylsilyloxy-silane;Bis-trimethylsilyl oxide;Hexamethyl disiloxane;Silane, oxybis(trimethyl)-;Bis(trimethylsilyl)ether;

 

Hexamethyldisiloxane Consensus Reports

Reported in EPA TSCA Inventory.

Hexamethyldisiloxane Specification

The IUPAC name of Hexamethyldisiloxane is trimethyl(trimethylsilyloxy)silane. With the CAS registry number 107-46-0 and EINECS 203-492-7, it is also named as Disiloxane, hexamethyl-. The product's categories are Siloxanes; Organics; Si (Classes of Silicon Compounds); Silicon Compounds (for Synthesis); Si-O Compounds; Synthetic Organic Chemistry. It is colorless or yellowish transparent liquid which is stable, but moisture sensitive. It is also highly flammable, so people should keep it away from sources of ignition. When heated to decomposition it emits acrid smoke and fumes. Additionally, this chemical should be sealed in the container and stored in the cool, well-ventilated and dry place.

The other characteristics of Hexamethyldisiloxane can be summarized as:
(1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.2; (4)ACD/LogD (pH 7.4): 4.2; (5)ACD/BCF (pH 5.5): 923.51; (6)ACD/BCF (pH 7.4): 923.51; (7)ACD/KOC (pH 5.5): 4615.97; (8)ACD/KOC (pH 7.4): 4615.97; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.393; (14)Molar Refractivity: 49.02 cm3; (15)Molar Volume: 205.4 cm3; (16)Polarizability: 19.43×10-24 cm3; (17)Surface Tension: 15.6 dyne/cm; (18)Enthalpy of Vaporization: 32.61 kJ/mol; (19)Vapour Pressure: 41.4 mmHg at 25°C; (20)Rotatable Bond Count: 2; (21)Exact Mass: 162.089618; (22)MonoIsotopic Mass: 162.089618; (23)Topological Polar Surface Area: 9.2; (24)Heavy Atom Count: 9; (25)Complexity: 76.2.

Preparation of Hexamethyldisiloxane: 
Adding 62.49g (0.575mol) trimethylchlorosilane to the solution of 72.7g (0.06mol) N, N-dimethylaniline and 7g water and refluxing 1h. Using atmospheric distillation to collect fractions of 98-101 °C. After drying. we can get 43-44g product. The yield is 92-94%. 2(CH3)3SiCl+H2O→(CH3)3SiO(CH3)3Si+2HCl

Uses of Hexamethyldisiloxane: 
It is mainly used as source of the trimethylsilyl functional group (-Si(CH3)3) in organic synthesis. It is also used in liquid bandages (spray on plasters) such as cavilon spray, to protect damaged skin from irritation from other bodily fluids. What's more, it is used as a solvent and as a reagent in organic synthesis. For example: it can react with 4-benzoylamino-1H-pyrimidin-2-one to get N-(2-oxo-1-trimethylsilanyl-1,2-dihydro-pyrimidin-4-yl)-benzamide. This reaction which is a kind of alkylation needs reagent (NH4)2SO4 and solvent acetonitrile at temperature of 140 °C. The reaction time is 20 hours. The yield is 37%.
Hexamethyldisiloxane can react with 4-benzoylamino-1H-pyrimidin-2-one to get N-(2-oxo-1-trimethylsilanyl-1,2-dihydro-pyrimidin-4-yl)-benzamide

People can use the following data to convert to the molecule structure. 
1. SMILES:O([Si](C)(C)C)[Si](C)(C)C
2. InChI:InChI=1/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
3. InChIKey:UQEAIHBTYFGYIE-UHFFFAOYAL

The following are the toxicity data of Hexamethyldisiloxane:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo oral 50gm/kg (50000mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 332, 1948.
mouse LD50 intraperitoneal 4500mg/kg (4500mg/kg)   Russian Chemical Reviws Vol. 38, Pg. 975, 1969.
rabbit LD50 skin 16mL/kg (16mL/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITH APPROPRIATE ANESTHESIA

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 12, Pg. 590, 1993.
rat LC50 inhalation 15956ppm/4H (15956ppm) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0573658,
rat LDLo intraperitoneal 1825mg/kg (1825mg/kg)   National Technical Information Service. Vol. OTS0572636,
rat LDLo oral 8mL/kg (8mL/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 12, Pg. 590, 1993.

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