2-methoxyoxane

• ChemBase ID: 22226
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1CCCC(O1)OC
• Canonical SMILES: COC1CCCCO1
• InChI: InChI=1S/C6H12O2/c1-7-6-4-2-3-5-8-6/h6H,2-5H2,1H3
• InChIKey: XTDKZSUYCXHXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyoxane
• IUPAC Traditional name: pyran, 2-methoxy-tetrahydro-
• Synonyms: 2-Methoxytetrahydropyran; 2-Methoxytetrahydropyran; 2-甲氧基四氢吡喃

Database IDs

• CAS Number: 6581-66-4
• EC Number: 229-509-8
• MDL Number: MFCD00075264
• PubChem SID: 24861164; 160985533
• PubChem CID: 23057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0251167
• LogD (pH = 7.4): 1.0251167
• Log P: 1.0251167
• Molar Refractivity: 31.046 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C(lit.); 128-129°C
• Flash Point: 25 °C; 77 °F
• Density: 0.963 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)

Safety Information

• Storage Warning: FLAMMABLE
• RTECS: UQ0300000
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

Sigma Aldrich - 343455

Packaging
5, 25 g in glass bottle