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110-98-5

Basic Information
CAS No.: 110-98-5
Name: 1,1'-Oxydi-2-propanol
Molecular Structure:
Molecular Structure of 110-98-5 (1,1'-Oxydi-2-propanol)
Formula: C6H14O3
Molecular Weight: 134.20
Synonyms: 2-Propanol,1,1'-oxydi- (6CI,7CI,8CI);1,1'-Dimethyldiethylene glycol;Bis(2-hydroxypropyl) ether;NSC 8688;
EINECS: 203-821-4
Density: 1.034 g/cm3
Melting Point: 46 - 48oC
Boiling Point: 230.5 °C at 760 mmHg
Flash Point: 137.8 °C
Solubility: MISCIBLE
Appearance: Colorless, slightly viscous liquid. Practically no odor.
Hazard Symbols:
Risk Codes: 36/37/38
Safety: 24/25
Transport Information:
PSA: 49.69000
LogP: -0.23540
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56-53-1
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Reported in EPA TSCA Inventory.

Specification

The 1,1'-Oxydi-2-propanol is an organic compound with the formula C6H14O3. The IUPAC name of this chemical is 1-(2-hydroxypropoxy)propan-2-ol. With the CAS registry number 110-98-5, it is also named as Di(propylene glycol) . The product's classification code is Skin / Eye Irritant. Besides, it should be stored in a cool and well-ventilated place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.82; (2)ACD/LogD (pH 5.5): -0.82; (3)ACD/LogD (pH 7.4): -0.82; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.55; (7)ACD/KOC (pH 7.4): 8.55; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 27.69 Å2; (12)Index of Refraction: 1.445; (13)Molar Refractivity: 34.57 cm3; (14)Molar Volume: 129.7 cm3; (15)Polarizability: 13.7×10-24cm3; (16)Surface Tension: 36.4 dyne/cm; (17)Density: 1.034 g/cm3; (18)Flash Point: 137.8 °C; (19)Enthalpy of Vaporization: 54.3 kJ/mol; (20)Boiling Point: 230.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0125 mmHg at 25 °C.

Preparation and Uses of 1,1'-Oxydi-2-propanol: this chemical can be prepared by 1,2 - propanediol and propylene oxide. The reaction temperature is 229 - 233 °C. Morteover, it is used for the manufacture of polyester resins. It is also used as a solvent of cellulose nitrate. And it is an intermediate used in organic synthesis.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)COCC(O)C
(2)InChI: InChI=1/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3
(3)InChIKey: AZUXKVXMJOIAOF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3
(5)Std. InChIKey: AZUXKVXMJOIAOF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 11500mg/kg (11500mg/kg) BEHAVIORAL: ANTIPSYCHOTIC Food and Cosmetics Toxicology. Vol. 16, Pg. 729, 1978.
guinea pig LD50 oral 17600uL/kg (17.6mL/kg)   German Offenlegungsschrift Patent Document. Vol. #2703360,
mouse LD50 intraperitoneal 4494mg/kg (4494mg/kg) KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 6, Pg. 342, 1947.
rabbit LD50 skin > 20mL/kg (20mL/kg)   Union Carbide Data Sheet. Vol. 12/17/1971,
rat LD50 intraperitoneal 10gm/kg (10000mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 729, 1978.
rat LD50 intravenous 5800mg/kg (5800mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 3, Pg. 448, 1951.
rat LD50 oral 14850mg/kg (14850mg/kg)   "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 731, 1969.