3-propoxybenzaldehyde

• ChemBase ID: 25898
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=Cc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C=O
• InChI: InChI=1S/C10H12O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7-8H,2,6H2,1H3
• InChIKey: GFFJBSXKNZDYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxybenzaldehyde
• IUPAC Traditional name: 3-propoxybenzaldehyde
• Synonyms: 3-n-Propoxybenzaldehyde; 3-Propoxybenzaldehyde

Database IDs

• CAS Number: 67698-61-7
• MDL Number: MFCD01993679
• PubChem SID: 160989205
• PubChem CID: 2760469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4074073
• LogD (pH = 7.4): 2.4074073
• Log P: 2.4074073
• Molar Refractivity: 48.3778 cm^3
• Polarizability: 18.420507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.837

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 97%