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Cycloheptanecarboxylic Acid
CAS: 1460-16-8 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1460-16-8
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Cycloheptanecarboxylic Acid
Cycloheptanecarboxylic acid
NSC 18964
Cycloheptylcarboxylic acid
Cycloheptanoic acid
Identifiers:
SMILES:
O=C(O)C1CCCCCC1
InChI:
InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)
Key Properties
Boiling Point
259 °C
CAS Common Chemistry
Melting Point
97.5-98.0 °C
CAS Common Chemistry
Density
1.04 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0423 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VZFUCHSFHOYXIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.5-98.0 °C | CAS Common Chemistry |
| Name | Cycloheptanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.0414000000000003 | RDKit |
| Molar Refractivity | 38.8278 | RDKit |
