3-methyl-1-(3-methylbutoxy)butane

• ChemBase ID: 151491
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CC(C)CCOCCC(C)C
• Canonical SMILES: CC(CCOCCC(C)C)C
• InChI: InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: AQZGPSLYZOOYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-methylbutoxy)butane
• IUPAC Traditional name: diisopentyl ether
• Synonyms: Isopentyl ether; Isoamyl ether; Diisopentyl ether, mixture of isomers; Diisoamyl ether; Diisopentyl ether; 二异戊醚; 异戊醚; 二异戊醚, 异构体混合物; 二异戊基醚

Database IDs

• CAS Number: 544-01-4
• EC Number: 208-857-4
• MDL Number: MFCD00008947
• Beilstein Number: 1698014
• Merck Index: 145118
• PubChem SID: 24855764; 162245644; 24846335
• PubChem CID: 10989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3463857
• LogD (pH = 7.4): 3.3463857
• Log P: 3.3463857
• Molar Refractivity: 49.8569 cm^3
• Polarizability: 19.858446 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172 °C(lit.); 172-174°C; 173 °C(lit.)
• Flash Point: 114.8 °F; 46 °C; 46°C(115°F)
• Density: 0.775 g/mL at 20 °C(lit.); 0.778 g/mL at 25 °C(lit.); 0.78
• Refractive Index: 1.407; n20/D 1.407; n20/D 1.408(lit.)

Safety Information

• RTECS: EK5433750
• European Hazard Symbols: Flammable (F)
• UN Number: 3271; UN3271
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-33; 7-33-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥99.0% (sum of isomers, GC); 96%; 99%
• Grade: purum
• Linear Formula: (C5H11)2O; (CH3)2CHCH2CH2OCH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - 260649

Packaging
100, 500 mL in glass bottle