Back to Search
Molecule
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
Identifiers
CAS Registry Number
16713-66-9
SMILES
O=C(O)CC1(CC(=O)O)CCCC1
InChI Key
FWPVKDFOUXHOKQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,1-Cyclopentanediacetic Acid Systematic Name
- 1,1-Cyclopentanediacetic acid Synonym
- 3,3′-Tetramethylene glutaric acid Synonym
- Tetramethyleneglutaric acid Synonym
- AY 20037 Synonym
- NSC 39838 Synonym
- 1,1-Bis(carboxymethyl)cyclopentane Synonym
- 2-[1-(Carboxymethyl)cyclopentyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.207 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 |
| 1.4962 | RDKit | |
| Molar Refractivity | 45.40660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
