2-ethyloxane-4-carbaldehyde

• ChemBase ID: 248531
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O1C(CC(C=O)CC1)CC
• Canonical SMILES: CCC1OCCC(C1)C=O
• InChI: InChI=1S/C8H14O2/c1-2-8-5-7(6-9)3-4-10-8/h6-8H,2-5H2,1H3
• InChIKey: DQXINEAFJDSPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18814949
• PubChem SID: 164304441
• PubChem CID: 45083482

CALCULATED PROPERTIES

• Acid pKa: 13.269707
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97814125
• LogD (pH = 7.4): 0.97814065
• Log P: 0.97814125
• Molar Refractivity: 39.4118 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%