(2S)-2-(benzyloxy)propanal

• ChemBase ID: 161874
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C[C@H](OCc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](OCc1ccccc1)C
• InChI: InChI=1S/C10H12O2/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/t9-/m0/s1
• InChIKey: LRRGYHJHSLSATF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(benzyloxy)propanal
• IUPAC Traditional name: (2S)-2-(benzyloxy)propanal
• Synonyms: (2S)-2-(Phenylmethoxy)propanal; (-)-(S)-2-(Benzyloxy)propanal; (S)-2-(Benzyloxy)propional

Database IDs

• CAS Number: 81445-44-5
• PubChem SID: 162256009
• PubChem CID: 11116387

CALCULATED PROPERTIES

• Acid pKa: 15.958115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7371539
• LogD (pH = 7.4): 1.7371539
• Log P: 1.7371539
• Molar Refractivity: 47.2782 cm^3
• Polarizability: 18.452478 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil
• Boiling Point: 90-93°C/0.5mm

Safety Information

• Storage Condition: -86°C Freezer