(4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-2-one

• ChemBase ID: 133492
• Molecular Formular: C6H6O6
• Molecular Mass: 174.10824
• Monoisotopic Mass: 174.01643791
• SMILES: C1[C@@H](OC(=O)O1)[C@@H]1COC(=O)O1
• Canonical SMILES: O=C1OC[C@@H](O1)[C@@H]1COC(=O)O1
• InChI: InChI=1S/C6H6O6/c7-5-9-1-3(11-5)4-2-10-6(8)12-4/h3-4H,1-2H2/t3-,4+
• InChIKey: ZWGIZHOZSXFSNW-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-2-one
• IUPAC Traditional name: (4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-2-one
• Synonyms: Erythritol 1,2:3,4-dicarbonate; Erythritol bis(carbonate)

Database IDs

• CAS Number: 24690-44-6
• MDL Number: MFCD00049056
• PubChem SID: 162227769; 24894405
• PubChem CID: 16219302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68863827
• LogD (pH = 7.4): 0.68863827
• Log P: 0.68863827
• Molar Refractivity: 31.5062 cm^3
• Polarizability: 13.623558 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-46-24/25-26-37/38-41
• Safety Statements: 53-26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H318-H330-H335-H350
• GHS Precautionary statements: P201-P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C