2-(but-3-en-1-yl)oxirane

• ChemBase ID: 146351
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C=CCCC1CO1
• Canonical SMILES: C=CCCC1CO1
• InChI: InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2
• InChIKey: MUUOUUYKIVSIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-en-1-yl)oxirane
• IUPAC Traditional name: 2-(but-3-en-1-yl)oxirane
• Synonyms: 1,2-Epoxy-5-hexene; 2-(but-3-en-1-yl)oxirane; 1,2-环氧基-5-己烯

Database IDs

• CAS Number: 10353-53-4
• MDL Number: MFCD00010051
• PubChem SID: 162240549; 24855735
• PubChem CID: 66314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4772712
• LogD (pH = 7.4): 1.4772712
• Log P: 1.4772712
• Molar Refractivity: 29.2324 cm^3
• Polarizability: 11.503811 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 0.87 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Hydrophobicity(logP): 1.35

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-46-11-25-48/20/21/22
• Safety Statements: 53-16-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H340-H350-H373
• GHS Precautionary statements: P201-P210-P301 + P310-P308 + P313
• RID/ADR: UN 3271 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Impurities: <3% benzene
• Empirical Formula (Hill Notation): C6H10O

DETAILS

Sigma Aldrich - 260347

Packaging
5, 25 g in glass bottle