4-methyloctane

• ChemBase ID: 110738
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCC(C)CCC
• Canonical SMILES: CCCCC(CCC)C
• InChI: InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
• InChIKey: DOGIHOCMZJUJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloctane
• IUPAC Traditional name: 4-methyloctane
• Synonyms: 4-METHYLOCTANE

Database IDs

• CAS Number: 2216-34-4
• PubChem SID: 162096957
• PubChem CID: 16665

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3072944
• LogD (pH = 7.4): 4.3072944
• Log P: 4.3072944
• Molar Refractivity: 43.1588 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216129

MP Biomedicals Rare Chemical collection