2-methyloxane-4-carbaldehyde

• ChemBase ID: 247591
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1C(CC(C=O)CC1)C
• Canonical SMILES: O=CC1CCOC(C1)C
• InChI: InChI=1S/C7H12O2/c1-6-4-7(5-8)2-3-9-6/h5-7H,2-4H2,1H3
• InChIKey: NPRLTZBYFRFJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxane-4-carbaldehyde
• IUPAC Traditional name: 2-methyloxane-4-carbaldehyde
• Synonyms: 2-methyloxane-4-carbaldehyde

Database IDs

• MDL Number: MFCD21321748
• PubChem SID: 164303501
• PubChem CID: 12359835

CALCULATED PROPERTIES

• Acid pKa: 13.304537
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45561886
• LogD (pH = 7.4): 0.45561832
• Log P: 0.45561886
• Molar Refractivity: 34.8878 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%