1,6-dimethoxyhexane

• ChemBase ID: 145926
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: COCCCCCCOC
• Canonical SMILES: COCCCCCCOC
• InChI: InChI=1S/C8H18O2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3
• InChIKey: GZHQUHIMIVEQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethoxyhexane
• IUPAC Traditional name: 1,6-dimethoxyhexane
• Synonyms: 1,6-Dimethoxyhexane; 1,6-二甲氧基己烷

Database IDs

• CAS Number: 13179-98-1
• MDL Number: MFCD00142569
• PubChem SID: 162240126; 24878766
• PubChem CID: 542359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5440336
• LogD (pH = 7.4): 1.5440336
• Log P: 1.5440336
• Molar Refractivity: 42.768 cm^3
• Polarizability: 16.847076 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182-183 °C(lit.); 182-183°C
• Flash Point: 156.2 °F; 69 °C; 69°C(157°F)
• Density: 0.851; 0.851 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.415(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: CH3O(CH2)6OCH3

DETAILS

Sigma Aldrich - 544477

Packaging
25 g in glass bottle