2-(hex-5-en-1-yl)oxirane

• ChemBase ID: 302040
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C=CCCCCC1CO1
• Canonical SMILES: C=CCCCCC1OC1
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2
• InChIKey: UKTHULMXFLCNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hex-5-en-1-yl)oxirane
• IUPAC Traditional name: 2-(hex-5-en-1-yl)oxirane
• Synonyms: 1,7-Octadiene monoepoxide; 1,2-Epoxy-7-octene; 1,2-环氧-7-辛烯

Database IDs

• CAS Number: 19600-63-6
• EC Number: 243-178-7
• MDL Number: MFCD00005156
• Beilstein Number: 1305290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3664086
• LogD (pH = 7.4): 2.3664086
• Log P: 2.3664086
• Molar Refractivity: 38.4344 cm^3
• Polarizability: 15.193465 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167°C
• Flash Point: 38°C(100°F)
• Density: 0.850
• Refractive Index: 1.4350

Safety Information

• RTECS: RR0502000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%