5,6-dihydro-2H-pyran-3-carbaldehyde

• ChemBase ID: 17940
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(=CCCOC1)C=O
• Canonical SMILES: C1OCCC=C1C=O
• InChI: InChI=1S/C6H8O2/c7-4-6-2-1-3-8-5-6/h2,4H,1,3,5H2
• InChIKey: RKXCKEHBMLDWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-2H-pyran-3-carbaldehyde
• IUPAC Traditional name: 5,6-dihydro-2H-pyran-3-carbaldehyde
• Synonyms: 5,6-Dihydro-2H-pyran-3-carbaldehyde

Database IDs

• CAS Number: 13417-49-7
• MDL Number: MFCD08146636
• PubChem SID: 160981247
• PubChem CID: 83423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04533899
• LogD (pH = 7.4): 0.04533899
• Log P: 0.04533899
• Molar Refractivity: 31.1909 cm^3
• Polarizability: 11.587857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%