2,2-dimethyloctane

• ChemBase ID: 81060
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CC(CCCCCC)(C)C
• Canonical SMILES: CCCCCCC(C)(C)C
• InChI: InChI=1S/C10H22/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3
• InChIKey: GPBUTTSWJNPYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloctane
• IUPAC Traditional name: 2,2-dimethyloctane
• Synonyms: 2,2-Dimethyloctane

Database IDs

• CAS Number: 15869-87-1
• MDL Number: MFCD00048900
• PubChem SID: 162068179
• PubChem CID: 85150

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6073413
• LogD (pH = 7.4): 4.6073413
• Log P: 4.6073413
• Molar Refractivity: 47.6339 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant