2-methylhex-2-ene

• ChemBase ID: 111987
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCCC=C(C)C
• Canonical SMILES: CCCC=C(C)C
• InChI: InChI=1S/C7H14/c1-4-5-6-7(2)3/h6H,4-5H2,1-3H3
• InChIKey: BWEKDYGHDCHWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhex-2-ene
• IUPAC Traditional name: 2-methyl-2-hexene
• Synonyms: 2-METHYL-2-HEXENE

Database IDs

• CAS Number: 2738-19-4
• PubChem SID: 162096673
• PubChem CID: 17656

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0125775
• LogD (pH = 7.4): 3.0125775
• Log P: 3.0125775
• Molar Refractivity: 34.8068 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -118°C
• Boiling Point: 94°C
• Density: 0.709 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:11
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05222045

MP Biomedicals Rare Chemical collection