3-ethoxy-2-propoxybenzaldehyde

• ChemBase ID: 234161
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(C=O)cccc1OCC)OCCC
• Canonical SMILES: CCCOc1c(OCC)cccc1C=O
• InChI: InChI=1S/C12H16O3/c1-3-8-15-12-10(9-13)6-5-7-11(12)14-4-2/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: NGLILBQTESXZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-propoxybenzaldehyde
• IUPAC Traditional name: 3-ethoxy-2-propoxybenzaldehyde
• Synonyms: 3-ethoxy-2-propoxybenzaldehyde

Database IDs

• CAS Number: 100256-89-1
• MDL Number: MFCD05263779
• PubChem SID: 164290071
• PubChem CID: 3851394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.606544
• LogD (pH = 7.4): 2.606544
• Log P: 2.606544
• Molar Refractivity: 59.5896 cm^3
• Polarizability: 22.784103 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%