3-phenoxybutan-2-one

• ChemBase ID: 42531
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O(C(C(=O)C)C)c1ccccc1
• Canonical SMILES: CC(C(=O)C)Oc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3
• InChIKey: GYXROYABIGAUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybutan-2-one
• IUPAC Traditional name: 3-phenoxybutan-2-one
• Synonyms: 3-Phenoxy-2-butanone

Database IDs

• CAS Number: 6437-85-0
• MDL Number: MFCD00243672
• PubChem SID: 162047294
• PubChem CID: 2764474

CALCULATED PROPERTIES

• Acid pKa: 18.15539
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1919477
• LogD (pH = 7.4): 2.1919477
• Log P: 2.1919477
• Molar Refractivity: 46.6508 cm^3
• Polarizability: 18.441349 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46 °C @ 0.1mm Hg; 46°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%