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Methyl Cyclopentanecarboxylate
CAS: 4630-80-2 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4630-80-2
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
Methyl Cyclopentanecarboxylate
Cyclopentanoic acid methyl ester
NSC 87553
1-(Methoxycarbonyl)cyclopentane
Methyl cyclopentanecarboxylate
Cyclopentanecarboxylic acid, methyl ester
Identifiers:
SMILES:
COC(=O)C1CCCC1
InChI:
InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3496 | RDKit |
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 154.0-154.5 °C @ Press: 740 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1CCCC1 None | Legacy Database |
| cas-density | 0.9859 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IIHIJFJSXPDTNO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77-78 °C None | Legacy Database |
| cas-name | Methyl cyclopentanecarboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.97399999999999 | RDKit |
