1-(octyloxy)octane

• ChemBase ID: 149000
• Molecular Formular: C16H34O
• Molecular Mass: 242.44056
• Monoisotopic Mass: 242.26096571
• SMILES: CCCCCCCCOCCCCCCCC
• Canonical SMILES: CCCCCCCCOCCCCCCCC
• InChI: InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: NKJOXAZJBOMXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octyloxy)octane
• IUPAC Traditional name: antar
• Synonyms: Octyl ether; Dioctyl ether; 正辛醚; 二辛醚

Database IDs

• CAS Number: 629-82-3
• EC Number: 211-112-6
• MDL Number: MFCD00009563
• Beilstein Number: 1748226
• PubChem SID: 162243170; 24855006; 24866530
• PubChem CID: 12399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.328897
• LogD (pH = 7.4): 6.328897
• Log P: 6.328897
• Molar Refractivity: 77.5677 cm^3
• Polarizability: 30.937069 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -7.6 °C(lit.)
• Boiling Point: 286-287 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.806 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433; n20/D 1.433(lit.)

Safety Information

• RTECS: RH8800000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: [CH3(CH2)7]2O

DETAILS

Sigma Aldrich - 249599

Packaging
25, 100, 400 g in poly bottle