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Molecular Structure of Dioxolan (CAS NO.100-79-8):
IUPAC Name: (2,2-Dimethyl-1,3-dioxolan-4-yl)methanol
Canonical SMILES: CC1(OCC(O1)CO)C
InChI: InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N
Molecular Weight: 132.15768 [g/mol]
Molecular Formula: C6H12O3
XLogP3-AA: -0.2
H-Bond Donor: 1
H-Bond Acceptor: 3
EINECS: 202-888-7
storage temp.: 2-8°C
Index of Refraction: 1.424
Molar Refractivity: 32.596 cm3
Molar Volume: 127.788 cm3
Surface Tension: 36.207 dyne/cm
Density: 1.034 g/cm3
Flash Point: 80 °C
Enthalpy of Vaporization: 49.429 kJ/mol
Boiling Point: 188.499 °C at 760 mmHg
Vapour Pressure: 0.164 mmHg at 25 °C
Water Solubility: miscible
Appearance: clear colourless liquid
Classification Code: Drug / Therapeutic Agent; Mutation data; Skin / Eye Irritant
Dioxolan (CAS NO.100-79-8) has been used extensively in the synthesis of mono-, di- and triglycerides by ester bond formation.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LDLo | intravenous | 8530ug/kg (8.53mg/kg) | CARDIAC: CHANGE IN RATE VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION | Drugs under Experimental and Clinical Research. Vol. 9, Pg. 895, 1983. |
rat | LD50 | intraperitoneal | 3gm/kg (3000mg/kg) | "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 820, 1989. | |
rat | LD50 | oral | 7gm/kg (7000mg/kg) | "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 820, 1989. | |
rat | LDLo | intravenous | 3740ug/kg (3.74mg/kg) | CARDIAC: CHANGE IN RATE VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION | Drugs under Experimental and Clinical Research. Vol. 9, Pg. 895, 1983. |
Reported in EPA TSCA Inventory.
A poison by intravenous route. An eye irritant. Mutation data reported. A very dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. To fight fire, use alcohol foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes.
Safety Information of Dioxolan (CAS NO.100-79-8):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-24/25-36-26
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS: JI0400000
F: 10
Dioxolan (CAS NO.100-79-8), its Synonyms are 1,2-Isopropylideneglycerin ; 1,2-Isopropylideneglycerol ; 1,2-O,O-Isopropylideneglycerin ; 1,2-O-Isopropylideneglycerol ; 2,2-Dimethyl-1,3-dioxolan-4-yl methanol ; 2,2-Dimethyl-4-(hydroxymethyl)-1,3-dioxacyclopentane ; 2,2-Dimethyl-4-hydroxymethyldioxolane ; 2,2-Dimethyl-4-oxymethyl-1,3-dioxolane ; 2,2-Dimethyl-5-hydroxymethyl-1,3-dioxolane ; 2,3-Isopropylideneglycerol ; 4-Hydroxymethyl-2,2-dimethyl-1,3-dioxolane ; Acetone, cyclic (hydroxymethyl)ethylene acetal ; Solketal ; alpha,beta-Isopropylideneglycerol ; Glycerol dimethylketal ; Glycerol, 1,2-O-isopropylidene ; Glycerolacetone .