2,6-dimethylheptane

• ChemBase ID: 109577
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(C)C)C
• InChI: InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: KBPCCVWUMVGXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptane
• IUPAC Traditional name: heptane, 2,6-dimethyl-
• Synonyms: 2,6-DIMETHYLHEPTANE

Database IDs

• CAS Number: 1072-05-5
• PubChem SID: 162096265
• PubChem CID: 14069

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.149745
• LogD (pH = 7.4): 4.149745
• Log P: 4.149745
• Molar Refractivity: 43.1064 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• 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 - 05211639

MP Biomedicals Rare Chemical collection