5-phenyloxepan-2-one

• ChemBase ID: 157314
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1ccc(cc1)C1CCC(=O)OCC1
• Canonical SMILES: O=C1OCCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H14O2/c13-12-7-6-11(8-9-14-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: BCVOCJHUBCSGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyloxepan-2-one
• IUPAC Traditional name: 5-phenyloxepan-2-one
• Synonyms: 5-Phenyl-2-oxepanone; γ-Phenyl-ε-caprolactone; 5-苯基-2-氧杂环庚酮; γ-苯基-ε-己内酯

Database IDs

• CAS Number: 134339-50-7
• MDL Number: MFCD07784440
• PubChem SID: 24845794; 162251451
• PubChem CID: 11789992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4595118
• LogD (pH = 7.4): 2.4595118
• Log P: 2.4595118
• Molar Refractivity: 54.1537 cm^3
• Polarizability: 21.410982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C12H14O2