2-(octyloxy)oxane

• ChemBase ID: 147395
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCCOC1CCCCO1
• Canonical SMILES: CCCCCCCCOC1CCCCO1
• InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-8-11-14-13-10-7-9-12-15-13/h13H,2-12H2,1H3
• InChIKey: YGDANXKCMJFKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octyloxy)oxane
• IUPAC Traditional name: 2-(octyloxy)oxane
• Synonyms: 2-Octyloxytetrahydro-2H-pyran; 2-辛氧基四氢-2H-吡喃

Database IDs

• CAS Number: 70690-19-6
• MDL Number: MFCD03427136
• PubChem SID: 162241583; 24879340
• PubChem CID: 4584270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1272902
• LogD (pH = 7.4): 4.1272902
• Log P: 4.1272902
• Molar Refractivity: 63.3236 cm^3
• Polarizability: 25.32948 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/0.1 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Contains: 1% potassium carbonate as stabilizer
• Empirical Formula (Hill Notation): C13H26O2

DETAILS

Sigma Aldrich - 553611

Packaging
100 g in glass bottle