2-[4-(oxiran-2-yl)butyl]oxirane

• ChemBase ID: 146420
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1C(O1)CCCCC1CO1
• Canonical SMILES: C(CC1OC1)CCC1OC1
• InChI: InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2
• InChIKey: LFKLPJRVSHJZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxiran-2-yl)butyl]oxirane
• IUPAC Traditional name: 1,2,7,8-diepoxyoctane
• Synonyms: 1,7-Octadiene diepoxide; 1,2,7,8-Diepoxyoctane; 1,4-Di(oxiran-2-yl)butane; 1,2,7,8-二环氧辛烷

Database IDs

• CAS Number: 2426-07-5
• EC Number: 219-375-9
• MDL Number: MFCD00005155
• Beilstein Number: 104873
• PubChem SID: 162240616; 24848422
• PubChem CID: 17048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3205179
• LogD (pH = 7.4): 1.3205179
• Log P: 1.3205179
• Molar Refractivity: 38.1704 cm^3
• Polarizability: 15.397927 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-240°C; 240 °C(lit.)
• Flash Point: 208.4 °F; 97°C(206°F); 98 °C
• Density: 0.997; 0.997 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445(lit.)

Safety Information

• RTECS: RG9450000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 22-24-34-68; 45-22-24-68
• Safety Statements: 26-27-36/37/39-45; 53-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H341-H350; H311-H302-H314-H318-H341
• GHS Precautionary statements: P201-P280-P308 + P313; P260-P303+P361+P353-P305+P351+P338-P361-P405-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 2810 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

Sigma Aldrich - 139564

Packaging
10, 50 g in glass bottle