1,1-dimethoxyoctane

• ChemBase ID: 135652
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCCCCCCC(OC)OC
• Canonical SMILES: CCCCCCCC(OC)OC
• InChI: InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3
• InChIKey: BZOOCKAFKVYAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyoctane
• IUPAC Traditional name: 1,1-dimethoxyoctane
• Synonyms: 1,1-Dimethoxyoctane; 1,1-Dimethoxyoctane; 1,1-二甲氧基辛烷

Database IDs

• CAS Number: 10022-28-3
• EC Number: 233-018-4
• MDL Number: MFCD00036644
• PubChem SID: 24878924; 162229925
• PubChem CID: 61431
• FEMA ID: 2798
• Flavis Number: 6.008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2769241
• LogD (pH = 7.4): 3.2769241
• Log P: 3.2769241
• Molar Refractivity: 51.1816 cm^3
• Polarizability: 20.531233 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-207 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%
• Linear Formula: H3C(CH2)6CH(OCH3)2

DETAILS

Sigma Aldrich - 547204

Packaging
5, 25 g in glass bottle