2-(oxiran-2-yl)oxirane

• ChemBase ID: 127002
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1OC1C1CO1
• Canonical SMILES: O1CC1C1OC1
• InChI: InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
• InChIKey: ZFIVKAOQEXOYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxiran-2-yl)oxirane
• IUPAC Traditional name: diepoxybutane
• Synonyms: 1,1'-Bi[ethylene oxide]; 1,2:3,4-Diepoxybutane; 1,3-Butadiene diepoxide; Bioxirane; Butadiene dioxide; Butane diepoxide; Dioxybutadiene; Diepoxybutane; 1,2,3,4-Diepoxybutane; 2,2'-Bioxirane; Butadiene diepoxide; 1,3-Butadiene diepoxide; 双环氧化丁二烯; 1,2,3,4-二环氧丁烷; 二环氧化-1,3-丁二烯

Database IDs

• CAS Number: 1464-53-5
• EC Number: 215-979-1
• MDL Number: MFCD00005120
• Beilstein Number: 8614599; 79831
• Merck Index: 143676
• PubChem SID: 162221325; 24852096
• PubChem CID: 11254
• Chemspider ID: 21106504
• Wikipedia Title: Diepoxybutane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14594182
• LogD (pH = 7.4): -0.14594182
• Log P: -0.14594182
• Molar Refractivity: 19.4584 cm^3
• Polarizability: 8.080834 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Melting Point: -19°C; 2-4 °C(lit.); 4°C
• Boiling Point: 138°C; 56-58 °C/25 mmHg(lit.); 56-58°C/25mm
• Flash Point: 113 °F; 114.8 °F; 45 °C; 45°C(113°F); 46 °C; 46°C (114.8°F)
• Density: 1.112; 1.113 g/cm^3 (18 °C); 1.113 g/mL at 25 °C(lit.)
• Refractive Index: 1.4340; n20/D 1.434(lit.)
• Vapor Pressure: 25 mmHg ( 56 °C)

Safety Information

• RTECS: EJ8225000; EJ8400000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3384; UN2929
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 45-46-10-24/25-26-34; 45-46-24/25-26-34
• Safety Statements: 53.1-45; 53-26-28-36/37/39-45; 53-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H330-H340-H350; H301-H311-H330-H340-H350-H314-H226
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3384 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (GC); 95%; 97%
• Impurities: <3% methylene chloride
• Empirical Formula (Hill Notation): C4H6O2

DETAILS

Sigma Aldrich - 202533

Packaging
1, 5 g in glass bottle
25 g in Sure/Seal™