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| CAS No.: | 5694-72-4 |
|---|---|
| Name: | 2-benzyl-1,3-dioxolan-4-ylmethanol |
| Molecular Structure: | |
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| Formula: | C11H14 O3 |
| Molecular Weight: | 194.23 |
| Synonyms: | 1,3-Dioxolane-4-methanol,2-benzyl- (6CI,7CI,8CI) |
| Density: | 1.158g/cm3 |
| Boiling Point: | 316.9°Cat760mmHg |
| Flash Point: | 156.5°C |
| Safety: | Moderately toxic by ingestion and intraperitoneal routes. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES. |
| PSA: | 38.69000 |
| LogP: | 0.96290 |
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Chemistry
Molecule structure of Phenylacetaldehyde glyceryl acetal (CAS NO.5694-72-4):
IUPAC Name: (2-Benzyl-1,3-dioxolan-4-yl)methanol
Molecular Weight: 194.22706 g/mol
Molecular Formula: C11H14O3
Density: 1.158 g/cm3
Boiling Point: 316.9 °C at 760 mmHg
Flash Point: 156.5 °C
Index of Refraction: 1.537
Molar Refractivity: 52.44 cm3
Molar Volume: 167.6 cm3
Polarizability: 20.78×10-24 cm3
Surface Tension: 48 dyne/cm
Enthalpy of Vaporization: 58.94 kJ/mol
Vapour Pressure: 0.000167 mmHg at 25 °C
XLogP3-AA: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 194.094294
MonoIsotopic Mass: 194.094294
Topological Polar Surface Area: 38.7
Heavy Atom Count: 14
Complexity: 166
Canonical SMILES: C1C(OC(O1)CC2=CC=CC=C2)CO
InChI: InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKey: ZPENOSKWEKGDCX-UHFFFAOYSA-N
EINECS of Phenylacetaldehyde glyceryl acetal (CAS NO.5694-72-4): 227-164-8
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 14 (1976),829. | ||
| 2. | orl-rat LD50:1720 mg/kg | FCTXAV Food and Cosmetics Toxicology. 14 (1976),829. | ||
| 3. | ipr-mus LD50:523 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 85 (1951),474. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.
Specification
Phenylacetaldehyde glyceryl acetal (CAS NO.5694-72-4) is also called 1,3-Dioxolane, 2-benzyl-4-hydroxymethyl- ; 1,3-Dioxolane-4-methanol, 2-benzyl- ; 2-Benzyl-4-hydroxymethyl-1,3-dioxane ; 2-Benzyl-4-hydroxymethyl-1,3-dioxolane ; 2-Benzyl-4-methanol-1,3-dioxane ; 4-(Hydroxymethyl)-2-benzyl-1,3-dioxolane ; FEMA No. 2877 .