2-ethenyl-2-ethyl-1,3-dioxolane

• ChemBase ID: 296794
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC1(OCCO1)C=C
• Canonical SMILES: CCC1(C=C)OCCO1
• InChI: InChI=1S/C7H12O2/c1-3-7(4-2)8-5-6-9-7/h3H,1,4-6H2,2H3
• InChIKey: USRYHFPJVIKINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-2-ethyl-1,3-dioxolane
• IUPAC Traditional name: 2-ethenyl-2-ethyl-1,3-dioxolane
• Synonyms: 2-Ethyl-2-vinyl-1,3-dioxolane; 2-乙基-2-乙烯基-1,3-二氧环戊烷

Database IDs

• CAS Number: 22515-82-8
• MDL Number: MFCD13185932
• PubChem SID: 180682325
• PubChem CID: 13230701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8481127
• LogD (pH = 7.4): 1.8481127
• Log P: 1.8481127
• Molar Refractivity: 35.4779 cm^3
• Polarizability: 14.03853 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/77mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36
• Safety Statements: 16-26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 98%