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Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylic Acid, 2,3-Dimethyl Ester
CAS: 5826-73-3 | C11H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5826-73-3
Molecular Formula:
C11H14O4
Molecular Mass:
210.23 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylic Acid, 2,3-Dimethyl Ester
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2,3-dimethyl ester
5-Norbornene-2,3-dicarboxylic acid, dimethyl ester
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, dimethyl ester
Dimethyl 5-norbornene-2,3-dicarboxylate
NSC 7326
Dimethyl norbornene-2,3-dicarboxylate
2,3-Dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1C2C=CC(C2)C1C(=O)OC
InChI:
InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3
Key Properties
Melting Point
37.5-38.0 °C
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 | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999996 g/mol | RDKit | |
| 210.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1C2C=CC(C2)C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGQLNJWOULYVFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5-38.0 °C | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.7706999999999999 | RDKit |
| Molar Refractivity | 51.749000000000024 | RDKit |
