Back to Search
1,3-Dimethyl 1,3-Cyclopentanedicarboxylate
CAS: 2435-36-1 | C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2435-36-1
Molecular Formula:
C9H14O4
Molecular Mass:
186.21 g/mol
Names and Synonyms:
1,3-Dimethyl 1,3-Cyclopentanedicarboxylate
1,3-Cyclopentanedicarboxylic acid, 1,3-dimethyl ester
1,3-Cyclopentanedicarboxylic acid, dimethyl ester
1,3-Dimethyl 1,3-cyclopentanedicarboxylate
1,3-Bis(methoxycarbonyl)cyclopentane
Dimethyl cyclopentane-1,3-dicarboxylate
Dimethyl cyclopentan-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1CCC(C(=O)OC)C1
InChI:
InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CCC(C(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQFQEQDRLAZVJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 1,3-cyclopentanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.7486999999999998 | RDKit |
| Molar Refractivity | 44.86300000000002 | RDKit |
