3-(diethoxymethyl)benzaldehyde

• ChemBase ID: 141958
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCOC(c1cccc(c1)C=O)OCC
• Canonical SMILES: CCOC(c1cccc(c1)C=O)OCC
• InChI: InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-6-10(8-11)9-13/h5-9,12H,3-4H2,1-2H3
• InChIKey: ZNUTVQHYWZPSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxymethyl)benzaldehyde
• IUPAC Traditional name: 3-(diethoxymethyl)benzaldehyde
• Synonyms: 3-(Diethoxymethyl)benzaldehyde; 3-(二乙氧基甲基)苯甲醛

Database IDs

• CAS Number: 150990-60-6
• MDL Number: MFCD05865199
• PubChem SID: 24882741; 162236190
• PubChem CID: 16217710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5540433
• LogD (pH = 7.4): 2.5540433
• Log P: 2.5540433
• Molar Refractivity: 59.4874 cm^3
• Polarizability: 22.802372 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/35 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 1.024 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5050(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16O3

DETAILS

Sigma Aldrich - 635839

Packaging
5 g in glass bottle