4-ethyloxane-4-carbaldehyde

• ChemBase ID: 248985
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C=O)(CC)CCOCC1
• Canonical SMILES: CCC1(CCOCC1)C=O
• InChI: InChI=1S/C8H14O2/c1-2-8(7-9)3-5-10-6-4-8/h7H,2-6H2,1H3
• InChIKey: ABIWAUWUZJZSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14582419
• PubChem SID: 164304895
• PubChem CID: 71758629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0396268
• LogD (pH = 7.4): 1.0396268
• Log P: 1.0396268
• Molar Refractivity: 39.571 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%