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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 Mass:
128.17 g/mol
Names and Synonyms:
Methyl Cyclopentanecarboxylate
Cyclopentanecarboxylic acid, methyl ester
Methyl cyclopentanecarboxylate
1-(Methoxycarbonyl)cyclopentane
NSC 87553
Cyclopentanoic 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
Key Properties
Boiling Point
154.0-154.5 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
77-78 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9859 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 154.0-154.5 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIHIJFJSXPDTNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Methyl cyclopentanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3496 | RDKit |
| Molar Refractivity | 33.97399999999999 | RDKit |
