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Molecule
13-Oxabicyclo[10.1.0]Tridecane
CAS: 286-99-7 · C12H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 286-99-7
- Molecular Formula
- C12H22O
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
286-99-7
SMILES
C1CCCCCC2OC2CCCC1
InChI Key
VLJLXEKIAALSJE-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h11-12H,1-10H2
Names and Synonyms
- 13-Oxabicyclo[10.1.0]Tridecane Systematic Name
- 13-Oxabicyclo[10.1.0]tridecane Synonym
- Cyclododecane, 1,2-epoxy- Synonym
- Cyclododecene epoxide Synonym
- Epoxycyclododecane Synonym
- 1,2-Epoxycyclododecane Synonym
- Cyclododecene oxide Synonym
- NSC 521077 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30699999999993 g/mol | RDKit | |
| 182.307 g/mol | RDKit | |
| Canonical SMILES | O1C2CCCCCCCCCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VLJLXEKIAALSJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 13-Oxabicyclo[10.1.0]tridecane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 3.6684000000000028 | RDKit |
| 3.6684 | RDKit | |
| Molar Refractivity | 54.83100000000005 cm³/mol | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 182.167065324 g/mol | RDKit |
| Boiling Point | 113-114 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 182.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O.
