2-(but-3-yn-1-yloxy)oxane

• ChemBase ID: 149682
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C#CCCOC1CCCCO1
• Canonical SMILES: C#CCCOC1CCCCO1
• InChI: InChI=1S/C9H14O2/c1-2-3-7-10-9-6-4-5-8-11-9/h1,9H,3-8H2
• InChIKey: ZQZSNKJFOFAJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-yn-1-yloxy)oxane
• IUPAC Traditional name: 2-(but-3-yn-1-yloxy)oxane
• Synonyms: 2-(3-Butynyloxy)tetrahydro-2H-pyran; 2-(But-3-yn-1-yloxy)tetrahydro-2H-pyran; 2-(3-Butynyloxy)tetrahydropyran; 2-(3-丁炔氧基)四氢-2H-吡喃; 2-(3-丁炔氧基)四氢吡喃

Database IDs

• CAS Number: 40365-61-5
• MDL Number: MFCD00012352
• PubChem SID: 162243844; 24858462
• PubChem CID: 142440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5418609
• LogD (pH = 7.4): 1.5418609
• Log P: 1.5418609
• Molar Refractivity: 43.3812 cm^3
• Polarizability: 16.866304 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-95 °C/18 mmHg(lit.); 92-95°C/18mm
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 0.984; 0.984 g/mL at 25 °C(lit.)
• Refractive Index: 1.457; n20/D 1.457(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-37/39; 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - 305863

Packaging
5, 25 g in glass bottle