3-methyloctane

• ChemBase ID: 110735
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCCC(C)CC
• Canonical SMILES: CCCCCC(CC)C
• InChI: InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
• InChIKey: SEEOMASXHIJCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloctane
• IUPAC Traditional name: 3-methyloctane
• Synonyms: 3-METHYLOCTANE

Database IDs

• CAS Number: 2216-33-3
• PubChem SID: 162089346
• PubChem CID: 16664

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

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:29

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05216120

MP Biomedicals Rare Chemical collection