2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate

• ChemBase ID: 15506
• Molecular Formular: C11H14O6
• Molecular Mass: 242.22526
• Monoisotopic Mass: 242.07903817
• SMILES: C(=O)(C=O)c1cc(c(c(c1)OC)OC)OC.O
• Canonical SMILES: O=CC(=O)c1cc(OC)c(c(c1)OC)OC.O
• InChI: InChI=1S/C11H12O5.H2O/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3;/h4-6H,1-3H3;1H2
• InChIKey: WNXCGXWGPPAKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde hydrate
• Synonyms: 3,4,5-Trimethoxyphenylglyoxal hydrate; 3,4,5-Trimethoxyphenylglyoxal hydrate; 3,4,5-三甲氧基苯基乙二醛 水合物

Database IDs

• CAS Number: 150114-69-5
• MDL Number: MFCD06801328; MFCD05664097
• Beilstein Number: 3733165
• PubChem SID: 160978813
• PubChem CID: 45074958

CALCULATED PROPERTIES

• Acid pKa: 14.235706
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1475502
• LogD (pH = 7.4): 1.1475501
• Log P: 1.1475502
• Molar Refractivity: 56.7067 cm^3
• Polarizability: 21.75976 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-139°C; 135°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 98%, dry wt. basis