3,4-diethoxybenzaldehyde

• ChemBase ID: 25906
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)C=O)OCC)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC
• InChI: InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxybenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3,4-diethoxy-
• Synonyms: 3,4-Diethoxybenzaldehyde; 3,4-Diethoxybenzaldehyde; 3,4-二乙氧基苯甲醛

Database IDs

• CAS Number: 2029-94-9
• EC Number: 217-979-7
• MDL Number: MFCD00016607
• PubChem SID: 160989213; 24880209
• PubChem CID: 74847

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: 20.942053 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 293-294 °C(lit.)
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5570(lit.)
• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: C6H3(OC2H5)2CHO

DETAILS

Sigma Aldrich - 564929

Packaging
5 g in glass bottle