4-(2-methylphenyl)oxane-4-carbaldehyde

• ChemBase ID: 297625
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: Cc1ccccc1C1(CCOCC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1ccccc1C
• InChI: InChI=1S/C13H16O2/c1-11-4-2-3-5-12(11)13(10-14)6-8-15-9-7-13/h2-5,10H,6-9H2,1H3
• InChIKey: WGMPSEDATHMTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)oxane-4-carbaldehyde
• IUPAC Traditional name: 4-(2-methylphenyl)oxane-4-carbaldehyde
• Synonyms: 4-(o-Tolyl)tetrahydropyran-4-carboxaldehyde; 4-(2-甲苯基)四氢吡喃-4-甲醛

Database IDs

• CAS Number: 902836-58-2
• MDL Number: MFCD08061009
• PubChem SID: 180683156
• PubChem CID: 42553292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2422836
• LogD (pH = 7.4): 2.2422836
• Log P: 2.2422836
• Molar Refractivity: 60.1062 cm^3
• Polarizability: 23.174786 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
• 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: 99%