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1-Methyl Bicyclo[2.2.2]Octane-1,4-Dicarboxylate
CAS: 18720-35-9 | C11H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18720-35-9
Molecular Formula:
C11H16O4
Molecular Mass:
212.24 g/mol
Names and Synonyms:
1-Methyl Bicyclo[2.2.2]Octane-1,4-Dicarboxylate
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 1-methyl ester
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, monomethyl ester
1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid
4-(Methoxycarbonyl)bicyclo[2.2.2]octan-1-carboxylic acid
Identifiers:
SMILES:
COC(=O)C12CCC(C(=O)O)(CC1)CC2
InChI:
InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13)
Key Properties
Melting Point
173-176 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.24 g/mol | CAS Common Chemistry |
| 212.24499999999995 g/mol | RDKit | |
| 212.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C(=O)OC)(CC1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KBZVAQVEHVGIEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-176 °C | CAS Common Chemistry |
| Name | 1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.5845999999999998 | RDKit |
| Molar Refractivity | 52.21980000000003 | RDKit |
