2-(benzyloxy)oxane

• ChemBase ID: 147780
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1ccc(cc1)COC1CCCCO1
• Canonical SMILES: C1CCC(OC1)OCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: DGBGIIPEHWOEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)oxane
• IUPAC Traditional name: 2-(benzyloxy)oxane
• Synonyms: 2-Benzyloxytetrahydropyran; 2-苄氧基四氢吡喃

Database IDs

• CAS Number: 1927-62-4
• MDL Number: MFCD03427134
• PubChem SID: 24879326; 162241963
• PubChem CID: 561747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7495897
• LogD (pH = 7.4): 2.7495897
• Log P: 2.7495897
• Molar Refractivity: 55.6586 cm^3
• Polarizability: 22.02905 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/0.1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.048 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5138(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Contains: 1% potassium carbonate as stabilizer
• Empirical Formula (Hill Notation): C12H16O2

DETAILS

Sigma Aldrich - 553409

Packaging
5 g in glass bottle