3-methyltridecane

• ChemBase ID: 111818
• Molecular Formular: C14H30
• Molecular Mass: 198.388
• Monoisotopic Mass: 198.23475096
• SMILES: CCCCCCCCCCC(C)CC
• Canonical SMILES: CCCCCCCCCCC(CC)C
• InChI: InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
• InChIKey: NLHRRMKILFRDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyltridecane
• IUPAC Traditional name: 3-methyltridecane
• Synonyms: 3-METHYLTRIDECANE

Database IDs

• CAS Number: 6418-41-3
• PubChem SID: 162096848
• PubChem CID: 110848

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.5301375
• Log P: 6.5301375
• Molar Refractivity: 66.1638 cm^3
• Polarizability: 26.604607 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5301375

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05221173

MP Biomedicals Rare Chemical collection