2,4,6-trimethylheptane

• ChemBase ID: 81151
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CC(CC(CC(C)C)C)C
• Canonical SMILES: CC(CC(C)C)CC(C)C
• InChI: InChI=1S/C10H22/c1-8(2)6-10(5)7-9(3)4/h8-10H,6-7H2,1-5H3
• InChIKey: YNLBBDHDNIXQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylheptane
• IUPAC Traditional name: 2,4,6-trimethylheptane
• Synonyms: 2,4,6-TRIMETHYL HEPTANE; 2,4,6-Trimethylheptane

Database IDs

• CAS Number: 2613-61-8
• MDL Number: MFCD00048362
• PubChem SID: 162068270
• PubChem CID: 137658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.436764
• LogD (pH = 7.4): 4.436764
• Log P: 4.436764
• Molar Refractivity: 47.655 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05225777

MP Biomedicals Rare Chemical collection