2-ethoxy-3,5-dimethylbenzaldehyde

• ChemBase ID: 50103
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(c(cc(c1)C)C)OCC)C=O
• Canonical SMILES: CCOc1c(C)cc(cc1C=O)C
• InChI: InChI=1S/C11H14O2/c1-4-13-11-9(3)5-8(2)6-10(11)7-12/h5-7H,4H2,1-3H3
• InChIKey: OLWQLMANKDYNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 2-ethoxy-3,5-dimethylbenzaldehyde
• Synonyms: 2-Ethoxy-3,5-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06247328
• PubChem SID: 162054866
• PubChem CID: 49874518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9117277
• LogD (pH = 7.4): 2.9117277
• Log P: 2.9117277
• Molar Refractivity: 53.9362 cm^3
• Polarizability: 20.110338 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false