butoxybenzene

• ChemBase ID: 147108
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCCCOc1ccccc1
• Canonical SMILES: CCCCOc1ccccc1
• InChI: InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
• InChIKey: YFNONBGXNFCTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butoxybenzene
• IUPAC Traditional name: butyl phenyl ether
• Synonyms: Butyl phenyl ether; n-Butyl phenyl ether; 丁基苯基醚; 正丁基苯基醚

Database IDs

• CAS Number: 1126-79-0
• EC Number: 214-426-1
• MDL Number: MFCD00009438
• Beilstein Number: 1635559
• PubChem SID: 24848519; 162241299
• PubChem CID: 14311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1394737
• LogD (pH = 7.4): 3.1394737
• Log P: 3.1394737
• Molar Refractivity: 46.3948 cm^3
• Polarizability: 18.397911 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.); -19°C
• Boiling Point: 210.3 °C(lit.); 210-211°C
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Density: 0.935 g/mL at 25 °C(lit.); 0.938
• Refractive Index: 1.4970; n20/D 1.497(lit.)

Safety Information

• RTECS: KN5300000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 99%
• Linear Formula: C6H5O(CH2)3CH3

DETAILS

Sigma Aldrich - 142344

Packaging
100, 500 g in glass bottle