1,1-diethoxy-3-methylbutane

• ChemBase ID: 71653
• Molecular Formular: C9H20O2
• Molecular Mass: 160.2539
• Monoisotopic Mass: 160.14632988
• SMILES: CC(CC(OCC)OCC)C
• Canonical SMILES: CCOC(CC(C)C)OCC
• InChI: InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: DDGBOLJFAMEBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-3-methylbutane
• IUPAC Traditional name: 1,1-diethoxy-3-methylbutane
• Synonyms: 1,1-Diethoxy-3-methylbutane

Database IDs

• PubChem SID: 162103672
• PubChem CID: 19695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4992845
• LogD (pH = 7.4): 2.4992845
• Log P: 2.4992845
• Molar Refractivity: 46.8234 cm^3
• Polarizability: 18.688713 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT