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Molecule
Cyclopentanecarboxylic Acid
CAS: 3400-45-1 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3400-45-1
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
3400-45-1
SMILES
O=C(O)C1CCCC1
InChI Key
JBDSSBMEKXHSJF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)
Names and Synonyms
- Cyclopentanecarboxylic Acid Common Name
- Cyclopentanecarboxylic acid Synonym
- Cyclopentylcarboxylic acid Synonym
- Cyclopentanoic acid Synonym
- NSC 59714 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14400000000002 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0510 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JBDSSBMEKXHSJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | Cyclopentanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2612 | RDKit |
| Molar Refractivity | 29.593799999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 114.06807956 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
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MW = 114.14 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
