1-(pentyloxy)pentane

• ChemBase ID: 138708
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCOCCCCC
• Canonical SMILES: CCCCCOCCCCC
• InChI: InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: AOPDRZXCEAKHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentyloxy)pentane
• IUPAC Traditional name: di-N-pentylether
• Synonyms: Amyl ether; Pentyl ether; Dipentyl ether; 戊醚; 正戊醚; 二戊基醚

Database IDs

• CAS Number: 693-65-2
• EC Number: 211-756-8
• MDL Number: MFCD00009501
• Beilstein Number: 1698030
• PubChem SID: 162232959; 24866659
• PubChem CID: 12743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6614847
• LogD (pH = 7.4): 3.6614847
• Log P: 3.6614847
• Molar Refractivity: 49.9617 cm^3
• Polarizability: 19.858446 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -69 °C(lit.)
• Boiling Point: 187-188 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.785 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412; n20/D 1.412(lit.)

Safety Information

• RTECS: SC2900000
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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 3271 3/PG 3

Product Information

• Purity: ≥98.5% (GC); 97%
• Contains: ~0.0005% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Linear Formula: [CH3(CH2)4]2O

DETAILS

Sigma Aldrich - 42570

Packaging
100 mL in glass bottle