6-ethyl-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one

• ChemBase ID: 797841
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: O1C(OC(=O)C=C1CC)(C)C
• Canonical SMILES: CCC1=CC(=O)OC(O1)(C)C
• InChI: InChI=1S/C8H12O3/c1-4-6-5-7(9)11-8(2,3)10-6/h5H,4H2,1-3H3
• InChIKey: BHYAGWPOZQFMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one
• IUPAC Traditional name: 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one
• Synonyms: 6-Ethyl-2,2-dimethyl-[1,3]dioxin-4-one

Database IDs

• CAS Number: 72324-46-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4456229
• LogD (pH = 7.4): 1.4456229
• Log P: 1.4456229
• Molar Refractivity: 41.8371 cm^3
• Polarizability: 15.97853 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%