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Bicyclo[2.2.1]Hept-5-Ene-2-Methanol
CAS: 95-12-5 | C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-12-5
Molecular Formula:
C8H12O
Molecular Weight:
124.18299999999998 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-Ene-2-Methanol
[Bicyclo[2.2.1]hept-5-en-2-yl]methanol
Bicyclo[2.2.1]hept-5-en-2-ylmethanol
Norbornene-5-methyl alcohol
NSC 403110
5-Hydroxymethyl-2-norbornene
2-(Hydroxymethyl)bicyclo[2.2.1]hept-5-ene
5-(Hydroxymethyl)bicyclo[2.2.1]hept-2-ene
2-Hydroxymethyl-5-norbornene
Cyclol
5-Norbornene-2-methanol
Bicyclo[2.2.1]hept-5-ene-2-methanol
Identifiers:
SMILES:
OCC1CC2C=CC1C2
InChI:
InChI=1S/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
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 | 124.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.088815004 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 | 1.1908999999999998 | RDKit |
| molecular_mass | 124.18 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 92-95 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | OCC1CC2C=CC1C2 None | Legacy Database |
| cas-density | 1.028 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LUMNWCHHXDUKFI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Bicyclo[2.2.1]hept-5-ene-2-methanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.9298 | RDKit |
