2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane

• ChemBase ID: 110215
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: CC1OC(C)OC(C)OC(C)O1
• Canonical SMILES: CC1OC(C)OC(OC(O1)C)C
• InChI: InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3
• InChIKey: GKKDCARASOJPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane
• IUPAC Traditional name: metaldehyde
• Synonyms: METALDEHYDE; 2,4,6,8-tetramethyl-1,3,5,7-; tetraoxocanemetacetaldehyde; Acetaldehyde tetramer; 2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane; Metaldehyde; 四聚乙醛

Database IDs

• CAS Number: 9002-91-9; 108-62-3
• EC Number: 203-600-2
• MDL Number: MFCD00071549
• Merck Index: 145923
• PubChem SID: 162095798
• PubChem CID: 61021
• Chemspider ID: 54981
• KEGG ID: C18744
• Wikipedia Title: Metaldehyde

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1706333
• LogD (pH = 7.4): 1.1706333
• Log P: 1.1706333
• Molar Refractivity: 42.7812 cm^3
• Polarizability: 17.57197 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C subl.; 246 °C
• Boiling Point: sublimes at 110-120 °C
• Flash Point: 55°C(131°F)
• Density: 1.27 g/cm3

Safety Information

• RTECS: AB3042000; XF9900000
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1332
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-22
• Safety Statements: 13-16-25-46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H302
• GHS Precautionary statements: P210-P241-P280-P240-P301+P312-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05214159

MP Biomedicals Rare Chemical collection