oxane-4-carbaldehyde

• ChemBase ID: 63187
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(CCOCC1)C=O
• Canonical SMILES: O=CC1CCOCC1
• InChI: InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2
• InChIKey: CXLGNJCMPWUZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carbaldehyde
• IUPAC Traditional name: oxane-4-carbaldehyde
• Synonyms: Tetrahydropyran-4-carbaldehyde; oxane-4-carbaldehyde; 4-Formyltetrahydro-2H-pyran; Tetrahydro-2H-pyran-4-carboxaldehyde 95%

Database IDs

• CAS Number: 50675-18-8
• MDL Number: MFCD03425264
• PubChem SID: 162028926
• PubChem CID: 9964078

CALCULATED PROPERTIES

• Acid pKa: 15.673895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03904383
• LogD (pH = 7.4): 0.039043825
• Log P: 0.03904383
• Molar Refractivity: 30.469 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.592

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%