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5-Norbornene-2,3-Dimethanol
CAS: 85-39-2 | C9H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-39-2
Molecular Formula:
C9H14O2
Molecular Weight:
154.20899999999997 g/mol
Names and Synonyms:
5-Norbornene-2,3-Dimethanol
[3-(Hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
[3-(Hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
Bicyclo[2.2.1]hept-5-ene-2,3-dimethylol
5,6-Di(hydroxymethyl)bicyclo[2.2.1]hept-2-ene
NSC 31985
5,6-Bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene
2,3-Bis(hydroxymethyl)-5-norbornene
5-Norbornene-2,3-dimethanol
Bicyclo[2.2.1]hept-5-ene-2,3-dimethanol
Identifiers:
SMILES:
OCC1C2C=CC(C2)C1CO
InChI:
InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.20899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.099379688 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Physical Properties | LogP | 0.40930000000000005 | RDKit |
| molecular_mass | 154.21 g/mol | Legacy Database | |
| cas-boiling-point | 144-162 °C @ Press: 6.5 Torr | Legacy Database | |
| cas-canonical-smile | OCC1C2C=CC(C2)C1CO | Legacy Database | |
| cas-inchi | InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IGHHPVIMEQGKNE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 82.8-83.4 °C | Legacy Database | |
| cas-name | 5-Norbornene-2,3-dimethanol | Legacy Database | |
| Molar | Molar Refractivity | 41.88860000000002 | RDKit |
