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100-79-8

Basic Information
CAS No.: 100-79-8
Name: Solketal
Article Data: 198
Molecular Structure:
Molecular Structure of 100-79-8 (Solketal)
Formula: C6H12O3
Molecular Weight: 132.159
Synonyms: (4RS)-2,2-Dimethyl-1,3-dioxolane-4-methanol;(RS)-Solketal;1,2-Isopropylideneglycerin;1,2-Isopropylideneglycerol;1,2-O,O-Isopropylideneglycerin;1,2-O-Isopropylideneglycerol;2,2-Dimethyl-1,3-dioxolan-4-methanol;2,2-Dimethyl-1,3-dioxolan-4-ylmethanol;2,2-Dimethyl-1,3-dioxolane-4-methanol;2,2-Dimethyl-1,3-dioxolane-5-methanol;2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolan;2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane;2,2-Dimethyl-4-hydroxymethyldioxolane;2,2-Dimethyl-5-hydroxymethyl-1,3-dioxolane;2,3-(Isopropylidenedioxy)propanol;2,3-Isopropylideneglycerol;2,3-O-Isopropylideneglycerol;2-Dimethyl-4-oxymethyl-1,3-dioxolane;4-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxolane;Acetone glycerin ketal;Acetoneglyceryl acetal;Acetone monoglycerol ketal;DL-Isopropylideneglycerol;GIE;Glycerin acetone ketal;Glycerin isopropylidene ether;Glycerol acetonide;Glycerol dimethylketal;Glycerol a,b-isopropylidene ether;Glycerolacetone;Isopropylidene glycerol;NSC 59720;Racemic solketal;a,b-Isopropylideneglycerol;
EINECS: 202-888-7
Density: 1.034 g/cm3
Melting Point: -27℃
Boiling Point: 188.499 °C at 760 mmHg
Flash Point: 80 °C
Solubility: miscible with water
Appearance: clear colourless liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 23-24/25-36-26
PSA: 38.69000
LogP: 0.13020
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Chemistry

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

Uses

 Dioxolan (CAS NO.100-79-8) has been used extensively in the synthesis of mono-, di- and triglycerides by ester bond formation.

Toxicity Data With Reference

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.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

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: IrritantXi
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

Specification

 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 .