(butoxymethyl)benzene

• ChemBase ID: 302255
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCCCOCc1ccccc1
• Canonical SMILES: CCCCOCc1ccccc1
• InChI: InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
• InChIKey: MAYUYFCAPVDYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butoxymethyl)benzene
• IUPAC Traditional name: benzene, (butoxymethyl)-
• Synonyms: Benzyl n-butyl ether; 苄基 正丁基 醚

Database IDs

• CAS Number: 588-67-0
• EC Number: 209-626-0
• MDL Number: MFCD00039954
• Beilstein Number: 1935234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1729217
• LogD (pH = 7.4): 3.1729217
• Log P: 3.1729217
• Molar Refractivity: 51.4987 cm^3
• Polarizability: 20.25558 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112°C/23mm
• Density: 0.920
• Refractive Index: 1.4910

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%