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Cyclohexanepropanoic Acid
CAS: 701-97-3 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
701-97-3
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Cyclohexanepropanoic Acid
Cyclohexanepropanoic acid
Cyclohexanepropionic acid
3-Cyclohexanepropionic acid
3-Cyclohexylpropanoic acid
3-Cyclohexylpropionic acid
Cyclohexylpropionic acid
NSC 404945
3-Cyclohexanepropanoic acid
Identifiers:
SMILES:
O=C(O)CCC1CCCCC1
InChI:
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
Key Properties
Boiling Point
276.5 °C
CAS Common Chemistry
Melting Point
16 °C
CAS Common Chemistry
Density
0.98 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 | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9848 g/cm3 @ Temp: 38 °C | CAS Common Chemistry | |
| Boiling Point | 276.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HJZLEGIHUQOJBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | Cyclohexanepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4315000000000007 | RDKit |
| Molar Refractivity | 43.444800000000015 | RDKit |
