4-phenyloxane-4-carbaldehyde

• ChemBase ID: 87381
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O1CCC(c2ccccc2)(CC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H14O2/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5,10H,6-9H2
• InChIKey: IEIVCCVSMYLGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxane-4-carbaldehyde
• IUPAC Traditional name: 4-phenyloxane-4-carbaldehyde
• Synonyms: 4-Phenyltetrahydro-2H-pyran-4-carboxaldehyde; 4-phenyltetrahydropyran-4-carbaldehyde; Tetrahydro-4-phenyl-2H-pyran-4-carboxaldehyde; 4-Phenyltetrahydropyran-4-carboxaldehyde; 4-苯基四氢-2H-吡喃-4-甲醛

Database IDs

• CAS Number: 66109-88-4
• MDL Number: MFCD08061006
• PubChem SID: 162074484
• PubChem CID: 12405610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.728862
• LogD (pH = 7.4): 1.728862
• Log P: 1.728862
• Molar Refractivity: 55.065 cm^3
• Polarizability: 21.409447 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%