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Molecule
Cyclohexyl Propionate
CAS: 6222-35-1 · C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6222-35-1
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
6222-35-1
SMILES
CCC(=O)OC1CCCCC1
InChI Key
MAMMVUWCKMOLSG-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
Names and Synonyms
- Cyclohexyl Propionate Synonym
- Propanoic acid, cyclohexyl ester Synonym
- Propionic acid, cyclohexyl ester Synonym
- Cyclohexyl propionate Synonym
- Cyclohexyl propanoate Synonym
- NSC 11770 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 | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9529 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAMMVUWCKMOLSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2723000000000004 | RDKit |
| 2.2723 | RDKit | |
| Molar Refractivity | 43.256000000000014 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 = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
