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Molecule
3,9-Divinyl-2,4,8,10-Tetraoxaspiro(5.5)Undecane
CAS: 78-19-3 · C11H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-19-3
- Molecular Formula
- C11H16O4
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
78-19-3
SMILES
C=CC1OCC2(CO1)COC(C=C)OC2
InChI Key
OOXMQACSWCZQLX-UHFFFAOYSA-N
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
Names and Synonyms
- 3,9-Divinyl-2,4,8,10-Tetraoxaspiro(5.5)Undecane Systematic Name
- 2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-diethenyl- Synonym
- 2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-divinyl- Synonym
- 3,9-Diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane Synonym
- Acrolein, cyclic diacetal with pentaerythritol Synonym
- Acrolein, cyclic neopentanetetrayl acetal Synonym
- 3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane Synonym
- Diallylidene pentaerythritol Synonym
- Pentaerythritol diacrolein acetal Synonym
- NSC 7585 Synonym
- 3,9-Bis(ethenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24499999999998 g/mol | RDKit | |
| 212.245 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,9-Divinyl-2,4,8,10-tetraoxaspiro(5.5)undecane | CAS Common Chemistry |
| Canonical SMILES | O1CC2(COC1C=C)COC(OC2)C=C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OOXMQACSWCZQLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.2 °C | CAS Common Chemistry |
| Name | 3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 1.0906 | RDKit |
| Molar Refractivity | 54.211000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 212.104858992 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O4.
