2,4-diethoxybenzaldehyde

• ChemBase ID: 25895
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)OCC)C=O)OCC
• Canonical SMILES: CCOc1ccc(c(c1)OCC)C=O
• InChI: InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)11(7-10)14-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: JGWAODQUCDFPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethoxybenzaldehyde
• IUPAC Traditional name: 2,4-diethoxybenzaldehyde
• Synonyms: 2,4-Diethoxybenzaldehyde; 2,4-Diethoxybenzaldehyde; 2,4-二乙氧基苯甲醛

Database IDs

• CAS Number: 22924-16-9
• MDL Number: MFCD00995010
• PubChem SID: 24873877; 160989202
• PubChem CID: 586456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0840216
• LogD (pH = 7.4): 2.0840216
• Log P: 2.0840216
• Molar Refractivity: 55.0656 cm^3
• Polarizability: 20.942436 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (C2H5O)2C6H3CHO

DETAILS

Sigma Aldrich - 516309

Packaging
5 g in glass bottle