2,2,6,6-tetramethyloxane-4-carbaldehyde

• ChemBase ID: 801733
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O1C(CC(CC1(C)C)C=O)(C)C
• Canonical SMILES: O=CC1CC(C)(C)OC(C1)(C)C
• InChI: InChI=1S/C10H18O2/c1-9(2)5-8(7-11)6-10(3,4)12-9/h7-8H,5-6H2,1-4H3
• InChIKey: POPIGHUDRUZIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyloxane-4-carbaldehyde
• IUPAC Traditional name: 2,2,6,6-tetramethyloxane-4-carbaldehyde
• Synonyms: 2,2,6,6-TETRAMETHYLTETRAHYDRO-2H-PYRAN-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.120397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4333472
• LogD (pH = 7.4): 1.4333472
• Log P: 1.4333472
• Molar Refractivity: 48.583 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%