3,9-diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane

• ChemBase ID: 150315
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C=CC1OCC2(CO1)COC(OC2)C=C
• Canonical SMILES: C=CC1OCC2(CO1)COC(OC2)C=C
• InChI: InChI=1S/C11H16O4/c1-3-9-12-5-11(6-13-9)7-14-10(4-2)15-8-11/h3-4,9-10H,1-2,5-8H2
• InChIKey: OOXMQACSWCZQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane
• IUPAC Traditional name: 3,9-diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane
• Synonyms: 3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane; 3,9-二乙烯基-2,4,8,10-四氧杂螺[5.5]十一烷

Database IDs

• CAS Number: 78-19-3
• EC Number: 201-092-7
• MDL Number: MFCD00006564
• PubChem SID: 24851491; 162244476
• PubChem CID: 66218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6051254
• LogD (pH = 7.4): 1.6051254
• Log P: 1.6051254
• Molar Refractivity: 54.5951 cm^3
• Polarizability: 21.849197 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Boiling Point: 108-110 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.251 g/mL at 25 °C(lit.)

Safety Information

• RTECS: XF0875000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H16O4

DETAILS

Sigma Aldrich - 191523

Packaging
5 g in glass bottle