1,3-dioxan-5-ol; 1,3-dioxolan-4-ylmethanol

• ChemBase ID: 108087
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: OCC1COCO1.OC1COCOC1
• Canonical SMILES: OC1COCOC1.OCC1COCO1
• InChI: InChI=1S/2C4H8O3/c5-4-1-6-3-7-2-4;5-1-4-2-6-3-7-4/h2*4-5H,1-3H2
• InChIKey: JIUMSISXCKWZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxan-5-ol; 1,3-dioxolan-4-ylmethanol
• IUPAC Traditional name: 1,3-dioxan-5-ol; glycerol formal
• Synonyms: Glycerol formal; GLYCEROLFORMAL; 甘油缩甲醛

Database IDs

• CAS Number: 99569-11-6; 4740-78-7
• MDL Number: MFCD10039829
• Beilstein Number: 103206
• PubChem SID: 24895065; 24873261; 162094126
• PubChem CID: 251541

CALCULATED PROPERTIES

• Acid pKa: 13.669879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61418504
• LogD (pH = 7.4): -0.6141853
• Log P: -0.61418504
• Molar Refractivity: 22.859 cm^3
• Polarizability: 9.476023 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-193 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.203 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451; n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 33-53% 4-hydroxymethyl-1,3-dioxolane basis (GC); 47-67% 5-hydroxy-1,3-dioxane basis (GC)
• Compostion: 4-hydroxymethyl-1,3-dioxolane, ~40%; 5-hydroxy-1,3-dioxane, ~60%
• Contains: ~0.02% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Empirical Formula (Hill Notation): C4H8O3

DETAILS

MP Biomedicals - 05206029

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G1513

Application
Glycerol formal is used to to solubilize water-insoluble compounds for subsequent aqueous dilution. It has been used as a chemical and dye emulsifier and as a cosolvent for drug delivery1
包装
1 L in glass bottle
100, 250 mL in glass bottle

Sigma Aldrich - 49920

Packaging
100, 500 mL in glass bottle
Application
Glycerol formal is used to to solubilize water-insoluble compounds for subsequent aqueous dilution. It has been used as a chemical and dye emulsifier and as a cosolvent for drug delivery1. Glycerol formal was used as a vehicle for antibiotic delivery in rats.2