1-methoxy-2-(methoxymethyl)-4-methyl-2-(2-methylpropyl)pentane

• ChemBase ID: 90765
• Molecular Formular: C13H28O2
• Molecular Mass: 216.36022
• Monoisotopic Mass: 216.20893014
• SMILES: O(CC(COC)(CC(C)C)CC(C)C)C
• Canonical SMILES: COCC(CC(C)C)(CC(C)C)COC
• InChI: InChI=1S/C13H28O2/c1-11(2)7-13(9-14-5,10-15-6)8-12(3)4/h11-12H,7-10H2,1-6H3
• InChIKey: PVWCLOAAEFMTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(methoxymethyl)-4-methyl-2-(2-methylpropyl)pentane
• IUPAC Traditional name: 1-methoxy-2-(methoxymethyl)-4-methyl-2-(2-methylpropyl)pentane
• Synonyms: 2,2-Bis(isobutyl)-1,3-dimethoxypropane; 4,4-Bis(methoxymethyl)-2,6-dimethylheptane

Database IDs

• CAS Number: 129228-07-5
• PubChem SID: 162077496
• PubChem CID: 21894358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4615216
• LogD (pH = 7.4): 3.4615216
• Log P: 3.4615216
• Molar Refractivity: 65.1819 cm^3
• Polarizability: 26.06235 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant