3-(benzyloxy)propanal

• ChemBase ID: 136683
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1ccc(cc1)COCCC=O
• Canonical SMILES: O=CCCOCc1ccccc1
• InChI: InChI=1S/C10H12O2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2
• InChIKey: ANSYAMHYCYOWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)propanal
• IUPAC Traditional name: 3-(benzyloxy)propanal
• Synonyms: 3-Benzyloxy-1-propanal; 3-Benzyloxypropionaldehyde

Database IDs

• CAS Number: 19790-60-4
• MDL Number: MFCD00506599
• PubChem SID: 162230953
• PubChem CID: 10888261

CALCULATED PROPERTIES

• Acid pKa: 13.369852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4054023
• LogD (pH = 7.4): 1.4054018
• Log P: 1.4054023
• Molar Refractivity: 47.4837 cm^3
• Polarizability: 18.452482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.059 g/mL at 25 °C
• Refractive Index: n20/D 1.512

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 740276

包装
1 g in glass bottle