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Molecule
7-Oxabicyclo[2.2.1]Heptane
CAS: 279-49-2 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 279-49-2
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
279-49-2
SMILES
C1CC2CCC1O2
InChI Key
YPWFNLSXQIGJCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2
Names and Synonyms
- 7-Oxabicyclo[2.2.1]Heptane Systematic Name
- 7-Oxabicyclo[2.2.1]heptane Synonym
- 3,6-Endoxocyclohexane Synonym
- Cyclohexane, 1,4-epoxy- Synonym
- Cyclohexane, 3,6-endoxo- Synonym
- 1,4-Epoxycyclohexane Synonym
- 3,6-Endooxycyclohexane Synonym
- 7-Oxanorbornane Synonym
- 1,4-Oxycyclohexane Synonym
- NSC 54357 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9707 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O1C2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPWFNLSXQIGJCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Oxabicyclo[2.2.1]heptane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.3277999999999999 | RDKit |
| 1.3278 | RDKit | |
| Molar Refractivity | 27.128999999999987 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 98.07316494 g/mol | RDKit |
| Boiling Point | 120.1 °C @ 760 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.
External Resources
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MW = 98.14 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
