1-(hexyloxy)hexane

• ChemBase ID: 145483
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CCCCCCOCCCCCC
• Canonical SMILES: CCCCCCOCCCCCC
• InChI: InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: BPIUIOXAFBGMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexyloxy)hexane
• IUPAC Traditional name: di-N-hexyl ether
• Synonyms: Dihexyl ether; 正己醚

Database IDs

• CAS Number: 112-58-3
• EC Number: 203-987-8
• MDL Number: MFCD00009525
• Beilstein Number: 1738177
• PubChem SID: 24846336; 24855815; 162239688
• PubChem CID: 8198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.550622
• LogD (pH = 7.4): 4.550622
• Log P: 4.550622
• Molar Refractivity: 59.1637 cm^3
• Polarizability: 23.550955 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-229 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.793 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4204(lit.); n20/D 1.421

Safety Information

• RTECS: KN8600000
• German water hazard class: 2
• Risk Statements: 66
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3(CH2)5O(CH2)5CH3

DETAILS

Sigma Aldrich - 261505

Packaging
25 mL in glass bottle