1-methoxybutane

• ChemBase ID: 140166
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CCCCOC
• Canonical SMILES: CCCCOC
• InChI: InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3
• InChIKey: CXBDYQVECUFKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxybutane
• IUPAC Traditional name: methyl N-butyl ether
• Synonyms: Butyl methyl ether; 甲基正丁基醚

Database IDs

• CAS Number: 628-28-4
• EC Number: 211-033-7
• MDL Number: MFCD00009453
• Beilstein Number: 1696931
• PubChem SID: 24852094; 24854100; 162234410
• PubChem CID: 12338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4484484
• LogD (pH = 7.4): 1.4484484
• Log P: 1.4484484
• Molar Refractivity: 26.8861 cm^3
• Polarizability: 10.631582 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -115 °C(lit.)
• Boiling Point: 70-71 °C(lit.)
• Flash Point: -10 °C; 14 °F
• Density: 0.744 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.374; n20/D 1.374(lit.)
• Vapor Pressure: 139 mmHg ( 25 °C)

Safety Information

• RTECS: KN5240000
• European Hazard Symbols: Flammable (F)
• UN Number: 2350
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2350 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3(CH2)3OCH3

DETAILS

Sigma Aldrich - 235377

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 20250

Caution
may easily form peroxide