oxocane

• ChemBase ID: 137958
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C1CCCOCCC1
• Canonical SMILES: C1CCCCOCC1
• InChI: InChI=1S/C7H14O/c1-2-4-6-8-7-5-3-1/h1-7H2
• InChIKey: HZIVRQOIUMAXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxocane
• IUPAC Traditional name: oxocane
• Synonyms: Oxocane; 氧杂环辛烷

Database IDs

• CAS Number: 6572-98-1
• MDL Number: MFCD00134553
• PubChem SID: 162232217
• PubChem CID: 12677196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8640529
• LogD (pH = 7.4): 1.8640529
• Log P: 1.8640529
• Molar Refractivity: 34.3565 cm^3
• Polarizability: 13.586596 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H14O