2-(propan-2-yl)oxane-4-carbaldehyde

• ChemBase ID: 248158
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(OCCC(C1)C=O)C(C)C
• Canonical SMILES: O=CC1CCOC(C1)C(C)C
• InChI: InChI=1S/C9H16O2/c1-7(2)9-5-8(6-10)3-4-11-9/h6-9H,3-5H2,1-2H3
• InChIKey: KFXJMCXUMDOSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)oxane-4-carbaldehyde
• IUPAC Traditional name: 2-isopropyloxane-4-carbaldehyde
• Synonyms: 2-(propan-2-yl)oxane-4-carbaldehyde

Database IDs

• MDL Number: MFCD21321790
• PubChem SID: 164304068
• PubChem CID: 12359837

CALCULATED PROPERTIES

• Acid pKa: 13.234974
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.343114
• LogD (pH = 7.4): 1.3431134
• Log P: 1.343114
• Molar Refractivity: 43.8834 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%