4,7-dihydro-2H-1,3-dioxepine

• ChemBase ID: 122854
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O1COCC=CC1
• Canonical SMILES: C1OCC=CCO1
• InChI: InChI=1S/C5H8O2/c1-2-4-7-5-6-3-1/h1-2H,3-5H2
• InChIKey: BAKUAUDFCNFLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dihydro-2H-1,3-dioxepine
• IUPAC Traditional name: 4,7-dihydro-2H-1,3-dioxepine
• Synonyms: cis-1,3-Dioxep-5-ene; cis-4,7-Dihydro-1,3-dioxepin; 4,7-dihydro-1,3-dioxepine; 顺-4,7-二氢-1,3-二氧杂环庚

Database IDs

• CAS Number: 5417-32-3
• MDL Number: MFCD00003264
• PubChem SID: 162217207; 24858789
• PubChem CID: 79446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5433656
• LogD (pH = 7.4): 0.5433656
• Log P: 0.5433656
• Molar Refractivity: 27.2151 cm^3
• Polarizability: 10.366585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 1.049 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• 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 1993 3/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

Sigma Aldrich - 310336

Packaging
5 g in glass bottle