3,4-diethylhexane

• ChemBase ID: 112862
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCC(CC)C(CC)CC
• Canonical SMILES: CCC(C(CC)CC)CC
• InChI: InChI=1S/C10H22/c1-5-9(6-2)10(7-3)8-4/h9-10H,5-8H2,1-4H3
• InChIKey: VBZCRMTUDYIWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethylhexane
• IUPAC Traditional name: hexane, 3,4-diethyl-
• Synonyms: 3,4-DIETHYL HEXANE

Database IDs

• CAS Number: 19398-77-7
• PubChem SID: 162098356
• PubChem CID: 88038

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5943136
• LogD (pH = 7.4): 4.5943136
• Log P: 4.5943136
• Molar Refractivity: 47.7074 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C
• Density: 0.754 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05226298

MP Biomedicals Rare Chemical collection