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Molecule
5-Norbornene-2,3-Dimethanol
CAS: 85-39-2 · C9H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-39-2
- Molecular Formula
- C9H14O2
- Molecular Mass
- 154.21 g/mol
Identifiers
CAS Registry Number
85-39-2
SMILES
OCC1C2C=CC(C2)C1CO
InChI Key
IGHHPVIMEQGKNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2
Names and Synonyms
- 5-Norbornene-2,3-Dimethanol Systematic Name
- Bicyclo[2.2.1]hept-5-ene-2,3-dimethanol Synonym
- 5-Norbornene-2,3-dimethanol Synonym
- 2,3-Bis(hydroxymethyl)-5-norbornene Synonym
- 5,6-Bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene Synonym
- NSC 31985 Synonym
- 5,6-Di(hydroxymethyl)bicyclo[2.2.1]hept-2-ene Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dimethylol Synonym
- [3-(Hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol Synonym
- [3-(Hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.21 g/mol | CAS Common Chemistry |
| 154.20899999999997 g/mol | RDKit | |
| 154.209 g/mol | RDKit | |
| Canonical SMILES | OCC1C2C=CC(C2)C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGHHPVIMEQGKNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.8-83.4 °C | CAS Common Chemistry |
| Name | 5-Norbornene-2,3-dimethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.40930000000000005 | RDKit |
| 0.4093 | RDKit | |
| Molar Refractivity | 41.88860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 154.099379688 g/mol | RDKit |
| Boiling Point | 144-162 °C @ 6.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 154.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O2.
