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7-Oxabicyclo[2.2.1]Heptane
CAS: 279-49-2 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
279-49-2
Molecular Formula:
C6H10O
Molecular Mass:
98.14 g/mol
Names and Synonyms:
7-Oxabicyclo[2.2.1]Heptane
7-Oxabicyclo[2.2.1]heptane
3,6-Endoxocyclohexane
Cyclohexane, 1,4-epoxy-
Cyclohexane, 3,6-endoxo-
1,4-Epoxycyclohexane
3,6-Endooxycyclohexane
7-Oxanorbornane
1,4-Oxycyclohexane
NSC 54357
Identifiers:
SMILES:
C1CC2CCC1O2
InChI:
InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2
Key Properties
Boiling Point
120.1 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9707 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120.1 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 27.128999999999987 | RDKit |
