1-(benzyloxy)propan-2-one

• ChemBase ID: 150209
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(=O)COCc1ccccc1
• Canonical SMILES: CC(=O)COCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: YHMRKVGUSQWDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)propan-2-one
• IUPAC Traditional name: 1-(benzyloxy)propan-2-one
• Synonyms: 1-Benzyloxy-2-propanone; Benzyloxyacetone; 1-苄氧基-2-丙酮; 苄氧基丙酮

Database IDs

• CAS Number: 22539-93-1
• MDL Number: MFCD01863536
• PubChem SID: 24872460; 162244370
• PubChem CID: 3691284

CALCULATED PROPERTIES

• Acid pKa: 18.334318
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6566314
• LogD (pH = 7.4): 1.6566314
• Log P: 1.6566314
• Molar Refractivity: 47.2608 cm^3
• Polarizability: 18.45248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 90%
• Impurities: 3% (benzyloxy)acetic acid; 3% benzyl alcohol
• Linear Formula: C6H5CH2OCH2COCH3

DETAILS

Sigma Aldrich - 489174

Packaging
5 g in glass bottle