ethenyl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

• ChemBase ID: 179223
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1(COC(OC1)(C)C)(C(=O)OC=C)C
• Canonical SMILES: C=COC(=O)C1(C)COC(OC1)(C)C
• InChI: InChI=1S/C10H16O4/c1-5-12-8(11)10(4)6-13-9(2,3)14-7-10/h5H,1,6-7H2,2-4H3
• InChIKey: VSWOCHNKSUBLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• IUPAC Traditional name: ethenyl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• Synonyms: 2,2,5-Trimethyl-5-vinylcarbonyl-1,3-dioxane; 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid Ethenyl Ester

Database IDs

• CAS Number: 865860-80-6
• PubChem SID: 164235133
• PubChem CID: 11506652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3676414
• LogD (pH = 7.4): 1.3676414
• Log P: 1.3676414
• Molar Refractivity: 50.5638 cm^3
• Polarizability: 20.370234 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 63°C

Safety Information

• Storage Condition: -20°C Freezer