4-methyloxane-4-carbaldehyde

• ChemBase ID: 292034
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC1(CCOCC1)C=O
• Canonical SMILES: O=CC1(C)CCOCC1
• InChI: InChI=1S/C7H12O2/c1-7(6-8)2-4-9-5-3-7/h6H,2-5H2,1H3
• InChIKey: XZWKQAMCAQYQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxane-4-carbaldehyde
• IUPAC Traditional name: 4-methyloxane-4-carbaldehyde
• Synonyms: 4-Methyltetrahydro-2H-pyran-4-carbaldehyde; 4-Methyl-tetrahydro-pyran-4-carbaldehyde

Database IDs

• CAS Number: 65626-22-4
• MDL Number: MFCD14582418
• PubChem SID: 180677565
• PubChem CID: 20592388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59505814
• LogD (pH = 7.4): 0.59505814
• Log P: 0.59505814
• Molar Refractivity: 34.97 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%