4-(2-methoxyphenyl)oxane-4-carbaldehyde

• ChemBase ID: 297624
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: COc1ccccc1C1(CCOCC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C13H16O3/c1-15-12-5-3-2-4-11(12)13(10-14)6-8-16-9-7-13/h2-5,10H,6-9H2,1H3
• InChIKey: PHVVYGPJGWZSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)oxane-4-carbaldehyde
• IUPAC Traditional name: 4-(2-methoxyphenyl)oxane-4-carbaldehyde
• Synonyms: 4-(2-Methoxyphenyl)tetrahydropyran-4-carboxaldehyde; 4-(2-甲氧基苯基)四氢-2H-吡喃-4-甲醛

Database IDs

• CAS Number: 902836-57-1
• MDL Number: MFCD08061008
• PubChem SID: 180683155
• PubChem CID: 42553291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5711908
• LogD (pH = 7.4): 1.5711908
• Log P: 1.5711908
• Molar Refractivity: 61.5282 cm^3
• Polarizability: 23.927656 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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: 97%