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Molecule
Dicyclopentadiene Dioxide
CAS: 81-21-0 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-21-0
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
81-21-0
SMILES
C1C2OC2C2C1C1CC2C2OC12
InChI Key
BQQUFAMSJAKLNB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2
Names and Synonyms
- Dicyclopentadiene Dioxide Synonym
- 2,4-Methano-2H-indeno[1,2-b:5,6-b′]bisoxirene, octahydro- Synonym
- 4,7-Methanoindan, 1,2:5,6-diepoxyhexahydro- Synonym
- Octahydro-2,4-methano-2H-indeno[1,2-b:5,6-b′]bisoxirene Synonym
- Bicyclopentadiene dioxide Synonym
- Dicyclopentadiene diepoxide Synonym
- Dicyclopentadiene dioxide Synonym
- 1,2:5,6-Diepoxyhexahydro-4,7-methanoindan Synonym
- NSC 24262 Synonym
- NSC 30544 Synonym
- NSC 34460 Synonym
- NSC 54738 Synonym
- NSC 56357 Synonym
- DCPDDO Synonym
- 1,2:5,6-Diepoxydicyclopentadiene Synonym
- TTA 27 Synonym
- Dicyclopentandiene diepoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.331 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O1C2CC3C4CC(C5OC54)C3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BQQUFAMSJAKLNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-184 °C | CAS Common Chemistry |
| Name | Dicyclopentadiene dioxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 25.06 Ų | RDKit |
| LogP | 0.8069999999999999 | RDKit |
| 0.807 | RDKit | |
| Molar Refractivity | 40.51600000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
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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40
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.
External Resources
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Quick conversion
MW = 164.20 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
