3-methoxy-4-propoxybenzaldehyde

• ChemBase ID: 25889
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)C=O)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3
• InChIKey: YUWQIFGCZPFOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-methoxy-4-propoxybenzaldehyde
• Synonyms: 3-Methoxy-4-n-propoxybenzaldehyde; 3-Methoxy-4-propoxybenzaldehyde; 3-Methoxy-4-propoxy-benzaldehyde; 3-甲氧基-4-丙氧基苯甲醛

Database IDs

• CAS Number: 350997-70-5; 57695-98-4
• MDL Number: MFCD00189329
• PubChem SID: 160989196
• PubChem CID: 592110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.249736
• LogD (pH = 7.4): 2.249736
• Log P: 2.249736
• Molar Refractivity: 54.841 cm^3
• Polarizability: 20.942194 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%