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Cyclopentaneacetic Acid
CAS: 1123-00-8 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1123-00-8
Molecular Formula:
C7H12O2
Molecular Mass:
128.17 g/mol
Names and Synonyms:
Cyclopentaneacetic Acid
Cyclopentaneacetic acid
Cyclopentylacetic acid
2-Cyclopentylacetic acid
NSC 60134
2-Cyclopentaneacetic acid
Identifiers:
SMILES:
O=C(O)CC1CCCC1
InChI:
InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
Key Properties
Boiling Point
228 °C
CAS Common Chemistry
Melting Point
13.5 °C
CAS Common Chemistry
Density
1.02 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 | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0216 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 228 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YVHAIVPPUIZFBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | Cyclopentaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6513 | RDKit |
| Molar Refractivity | 34.21079999999999 | RDKit |
