2-(1-ethoxyethoxy)but-3-enenitrile

• ChemBase ID: 297256
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCOC(C)OC(C=C)C#N
• Canonical SMILES: CC(OCC)OC(C#N)C=C
• InChI: InChI=1S/C8H13NO2/c1-4-8(6-9)11-7(3)10-5-2/h4,7-8H,1,5H2,2-3H3
• InChIKey: DKWKABSGUBNNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethoxy)but-3-enenitrile
• IUPAC Traditional name: 2-(1-ethoxyethoxy)but-3-enenitrile
• Synonyms: 2-(1-Ethoxyethoxy)but-3-enenitrile; 2-(1-乙氧基乙氧基)丁-3-烯氰

Database IDs

• CAS Number: 72252-03-0
• MDL Number: MFCD19440667
• PubChem SID: 180682787
• PubChem CID: 13642192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.253154
• LogD (pH = 7.4): 1.253154
• Log P: 1.253154
• Molar Refractivity: 42.4283 cm^3
• Polarizability: 16.460117 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46°C/1mm
• Flash Point: 63°C(145°F)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%