4-(benzyloxy)butan-2-one

• ChemBase ID: 152799
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(=O)CCOCc1ccccc1
• Canonical SMILES: CC(=O)CCOCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
• InChIKey: BTOZGSIVAZGXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)butan-2-one
• IUPAC Traditional name: 4-(benzyloxy)butan-2-one
• Synonyms: 4-Benzyloxy-2-butanone; 4-苄氧基-2-丁酮

Database IDs

• CAS Number: 6278-91-7
• EC Number: 203-184-2
• MDL Number: MFCD00042852
• Beilstein Number: 779045
• PubChem SID: 162246942; 24848267
• PubChem CID: 234511

CALCULATED PROPERTIES

• Acid pKa: 18.778105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8936441
• LogD (pH = 7.4): 1.8936441
• Log P: 1.8936441
• Molar Refractivity: 51.9602 cm^3
• Polarizability: 20.295784 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.027 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.505

Safety Information

• RTECS: EL9085500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0%
• Linear Formula: C6H5CH2OCH2CH2COCH3

DETAILS

Sigma Aldrich - 13622

Packaging
25 mL in glass bottle