2,2,5,5-tetramethyloxolane

• ChemBase ID: 137383
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC1(CCC(O1)(C)C)C
• Canonical SMILES: CC1(C)CCC(O1)(C)C
• InChI: InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
• InChIKey: BBLDTXFLAHKYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyloxolane
• IUPAC Traditional name: 2,2,5,5-tetramethyloxolane
• Synonyms: Tetrahydro-2,2,5,5-tetramethylfuran; 2,2,5,5-Tetramethyltetrahydrofuran; 四氢-2,2,5,5-四甲基呋喃; 2,2,5,5-四甲基四氢呋喃

Database IDs

• CAS Number: 15045-43-9
• EC Number: 239-117-9
• MDL Number: MFCD00005368
• PubChem SID: 162231646
• PubChem CID: 27010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9246503
• LogD (pH = 7.4): 1.9246503
• Log P: 1.9246503
• Molar Refractivity: 38.6675 cm^3
• Polarizability: 15.430864 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C(lit.)
• Flash Point: 39.2 °F; 4 °C
• Density: 0.811 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.405(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H16O