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Bicyclo[2.2.1]Heptane-2-Methanol
CAS: 5240-72-2 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5240-72-2
Molecular Formula:
C8H14O
Molecular Weight:
126.199 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Heptane-2-Methanol
3-Bicyclo[2.2.1]heptanylmethanol
Bicyclo[2.2.1]heptan-2-ylmethanol
(Bicyclo[2.2.1]hept-2-yl)methanol
NSC 55693
NSC 53599
2-(Hydroxymethyl)norbornane
2-Norbornylmethanol
2-Norcamphanemethanol
2-(Hydroxymethyl)norcamphane
2-(Hydroxymethyl)bicyclo[2.2.1]heptane
Experimental chemotherapeutant 1,207
CPC 1207
2-Norbornanemethanol
Bicyclo[2.2.1]heptane-2-methanol
Identifiers:
SMILES:
OCC1CC2CCC1C2
InChI:
InChI=1S/C8H14O/c9-5-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.199 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4149 | RDKit |
| molecular_mass | 126.20 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 94 °C None | Legacy Database |
| cas-canonical-smile | OCC1CC2CCC1C2 None | Legacy Database |
| cas-density | 1.005 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c9-5-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LWHKUVOYICRGGR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Bicyclo[2.2.1]heptane-2-methanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.023799999999994 | RDKit |
