2,3-diethoxybenzaldehyde

• ChemBase ID: 151864
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOc1cccc(c1OCC)C=O
• Canonical SMILES: CCOc1c(OCC)cccc1C=O
• InChI: InChI=1S/C11H14O3/c1-3-13-10-7-5-6-9(8-12)11(10)14-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: PBXMCIHCBBHGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethoxybenzaldehyde
• IUPAC Traditional name: 2,3-diethoxybenzaldehyde
• Synonyms: 2,3-Diethoxybenzaldehyde; 2,3-二乙氧基苯甲醛

Database IDs

• CAS Number: 24454-82-8
• MDL Number: MFCD05865164
• PubChem SID: 24880441; 162246010
• PubChem CID: 10192629

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: 20.944553 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96 °C/0.4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.070 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5200(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%
• Linear Formula: (C2H5O)2C6H3CHO

DETAILS

Sigma Aldrich - 568384

Packaging
1 g in glass bottle