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1,1-Cyclopentanediacetic Acid
CAS: 16713-66-9 | C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16713-66-9
Molecular Formula:
C9H14O4
Molecular Mass:
186.21 g/mol
Names and Synonyms:
1,1-Cyclopentanediacetic Acid
1,1-Cyclopentanediacetic acid
3,3′-Tetramethylene glutaric acid
Tetramethyleneglutaric acid
AY 20037
NSC 39838
1,1-Bis(carboxymethyl)cyclopentane
2-[1-(Carboxymethyl)cyclopentyl]acetic acid
Identifiers:
SMILES:
O=C(O)CC1(CC(=O)O)CCCC1
InChI:
InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
Key Properties
Melting Point
176-177 °C @ Solvent: Water
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CC(=O)O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FWPVKDFOUXHOKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,1-Cyclopentanediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.4961999999999998 | RDKit |
| Molar Refractivity | 45.40660000000002 | RDKit |
