2-chloro-2,4,4-trimethylpentane

• ChemBase ID: 83461
• Molecular Formular: C8H17Cl
• Molecular Mass: 148.67358
• Monoisotopic Mass: 148.10187822
• SMILES: ClC(C)(CC(C)(C)C)C
• Canonical SMILES: CC(CC(Cl)(C)C)(C)C
• InChI: InChI=1S/C8H17Cl/c1-7(2,3)6-8(4,5)9/h6H2,1-5H3
• InChIKey: MJMQIMYDFATMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,4,4-trimethylpentane
• IUPAC Traditional name: 2-chloro-2,4,4-trimethylpentane
• Synonyms: 2-Chloro-2,4,4-trimethylpentane

Database IDs

• CAS Number: 6111-88-2
• MDL Number: MFCD00101612
• PubChem SID: 162070579
• PubChem CID: 521950

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4441316
• LogD (pH = 7.4): 3.4441316
• Log P: 3.4441316
• Molar Refractivity: 43.2666 cm^3
• Polarizability: 17.280708 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant