2,3-dimethyloctane

• ChemBase ID: 81072
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CC(C(CCCCC)C)C
• Canonical SMILES: CCCCCC(C(C)C)C
• InChI: InChI=1S/C10H22/c1-5-6-7-8-10(4)9(2)3/h9-10H,5-8H2,1-4H3
• InChIKey: YPMNDMUOGQJCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyloctane
• IUPAC Traditional name: octane, 2,3-dimethyl-
• Synonyms: 2,3-Dimethyloctane

Database IDs

• CAS Number: 7146-60-3
• MDL Number: MFCD00048875
• PubChem SID: 162068191
• PubChem CID: 23531

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5943136
• LogD (pH = 7.4): 4.5943136
• Log P: 4.5943136
• Molar Refractivity: 47.7074 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