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Molecule
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
Identifiers
CAS Registry Number
701-97-3
SMILES
O=C(O)CCC1CCCCC1
InChI Key
HJZLEGIHUQOJBA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
Names and Synonyms
- Cyclohexanepropanoic Acid Common Name
- Cyclohexanepropanoic acid Synonym
- Cyclohexanepropionic acid Synonym
- 3-Cyclohexanepropionic acid Synonym
- 3-Cyclohexylpropanoic acid Synonym
- 3-Cyclohexylpropionic acid Synonym
- Cyclohexylpropionic acid Synonym
- NSC 404945 Synonym
- 3-Cyclohexanepropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.225 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9848 g/cm3 @ 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 |
| 2.4315 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 43.444800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 156.115029752 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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Quick conversion
MW = 156.23 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
