2,2-DIETHYL-1,3-PROPANEDIOL

The 1,3-Propanediol,2,2-diethyl-, with the CAS registry number 115-76-4, is also known as Prenderol. It belongs to the product categories of Organic Building Blocks; Oxygen Compounds; Polyols. Its EINECS number is 204-103-3. This chemical's molecular formula is C₇H₁₆O₂ and molecular weight is 132.23. What's more, its systematic name is 2,2-diethylpropane-1,3-diol. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Skin / Eye Irritant. It is an additive type flame retardant, mainly used for PBT and ABS/PC polymer alloy. And it has a good melt flow rate and higher flame retarding ability.

Physical properties of 1,3-Propanediol,2,2-diethyl- are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 2.08; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 58.69; (8)ACD/KOC (pH 7.4): 58.69; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 37.51 cm³; (15)Molar Volume: 139.1 cm³; (16)Polarizability: 14.87×10^-24cm³; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 0.95 g/cm³; (19)Flash Point: 101.1 °C; (20)Enthalpy of Vaporization: 55.48 kJ/mol; (21)Boiling Point: 240.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00657 mmHg at 25°C.

Uses of 1,3-Propanediol,2,2-diethyl-: it can be used to produce spiro(tetralane-2,1'-5,5-diethyl-1,3-dioxane) by heating. It will need reagent pyridinium p-toluenesulfonate and solvent benzene with the reaction time of 5 hours. The yield is about 95%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to the eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(CC)(CC)CO
(2)Std. InChI: InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
(3)Std. InChIKey: XRVCFZPJAHWYTB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1220mg/kg (1220mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 27, 1950.
mouse	LD50	intravenous	1170mg/kg (1170mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 27, 1950.
mouse	LD50	oral	1550mg/kg (1550mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 27, 1950.
rabbit	LD50	skin	4240uL/kg (4.24mL/kg)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LD50	intraperitoneal	700mg/kg (700mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 27, 1950.
rat	LD50	intravenous	635mg/kg (635mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 27, 1950.
rat	LD50	oral	850mg/kg (850mg/kg)		Union Carbide Data Sheet. Vol. 2/21/1958.