2-oxo-2-[3-(propan-2-yloxy)phenyl]acetaldehyde hydrate

• ChemBase ID: 806207
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: O.O=CC(=O)c1cc(ccc1)OC(C)C
• Canonical SMILES: O=CC(=O)c1cccc(c1)OC(C)C.O
• InChI: InChI=1S/C11H12O3.H2O/c1-8(2)14-10-5-3-4-9(6-10)11(13)7-12;/h3-8H,1-2H3;1H2
• InChIKey: JSKNDCCAMLJKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[3-(propan-2-yloxy)phenyl]acetaldehyde hydrate
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3-ISOPROPOXYPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 1189863-58-8

CALCULATED PROPERTIES

• Acid pKa: 14.173144
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2362757
• LogD (pH = 7.4): 2.2362757
• Log P: 2.2362757
• Molar Refractivity: 52.9477 cm^3
• Polarizability: 20.335812 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%