2-(butan-2-yloxy)butane

• ChemBase ID: 144823
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(C)OC(C)CC
• Canonical SMILES: CCC(OC(CC)C)C
• InChI: InChI=1S/C8H18O/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: HHBZZTKMMLDNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yloxy)butane
• IUPAC Traditional name: DI (sec-butyl) ether
• Synonyms: Di-sec-butyl ether; sec-Butyl ether; 仲丁醚; 仲丁基醚

Database IDs

• CAS Number: 6863-58-7
• EC Number: 229-961-6
• MDL Number: MFCD00039921
• PubChem SID: 162239035; 24873677
• PubChem CID: 23294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.71636
• LogD (pH = 7.4): 2.71636
• Log P: 2.71636
• Molar Refractivity: 40.3953 cm^3
• Polarizability: 16.166618 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 0.759 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.394(lit.)

Safety Information

• RTECS: EQ2220000
• UN Number: 1149
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1149 3/PG 3

Product Information

• Purity: 96%
• Linear Formula: CH3CH2CH(CH3)OCH(CH3)CH2CH3

DETAILS

Sigma Aldrich - 513121

Packaging
5 g in glass bottle