2-ethyl-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 296897
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC1OCC(CO1)(C)C
• Canonical SMILES: CCC1OCC(CO1)(C)C
• InChI: InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3
• InChIKey: QSHOOPIYPOINNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-ethyl-5,5-dimethyl-1,3-dioxane
• Synonyms: 2-Ethyl-5,5-dimethyl-1,3-dioxane solution in acetonitrile (1000mg/L); 2-Ethyl-5,5-dimethyl-1,3-dioxane; 2-乙基-5,5-二甲基-1,3-二氧六环, 乙腈溶液 (1000±g/L); 2-乙基-5,5-二甲基-1,3-二氧杂环乙烷

Database IDs

• CAS Number: 768-58-1
• MDL Number: MFCD16622268
• PubChem SID: 180682428
• PubChem CID: 69852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9141908
• LogD (pH = 7.4): 1.9141908
• Log P: 1.9141908
• Molar Refractivity: 39.8323 cm^3
• Polarizability: 16.120897 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154°C
• Flash Point: 50°C(122°F)
• Density: 0.88

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: UN1648; UN1993
• Hazard Class: 3
• Packing Group: II; III
• Risk Statements: 10; 11-20/21/22-36
• Safety Statements: 16-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H225-H301-H311-H332-H319; H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261

Product Information

• Purity: 99%