cycloocta-1,3,6-triene

• ChemBase ID: 126806
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: C1C=CCC=CC=C1
• Canonical SMILES: C1=CCC=CC=CC1
• InChI: InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2
• InChIKey: LHNSMWDERKGLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloocta-1,3,6-triene
• IUPAC Systematic name: Cycloocta-1,3,6-triene
• IUPAC Traditional name: 1,3,6-cyclooctatriene
• Synonyms: Cycloocta-1,3,6-triene

Database IDs

• CAS Number: 3725-30-2
• Beilstein Number: 1848165
• PubChem SID: 162221134
• PubChem CID: 5367250; 34696
• CHEBI ID: 37892
• Chemspider ID: 4518805
• Gmelin ID: 260126
• Wikipedia Title: Cycloocta-1,3,6-triene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4707844
• LogD (pH = 7.4): 2.4707844
• Log P: 2.4707844
• Molar Refractivity: 40.1578 cm^3
• Polarizability: 14.09487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -59.15°C (214K)
• Boiling Point: 67.85°C (341K) (at 8.0 kPa)