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Cyclohexyl Formate
CAS: 4351-54-6 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4351-54-6
Molecular Formula:
C7H12O2
Molecular Mass:
128.17 g/mol
Names and Synonyms:
Cyclohexyl Formate
Formic acid, cyclohexyl ester
Cyclohexanol, formate
Cyclohexyl formate
NSC 11766
Identifiers:
SMILES:
O=COC1CCCCC1
InChI:
InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2
Key Properties
Boiling Point
163 °C
CAS Common Chemistry
Melting Point
72.6 °C
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=COC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VUXKVKAHWOVIDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.6 °C | CAS Common Chemistry |
| Name | Cyclohexyl formate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4921 | RDKit |
| Molar Refractivity | 34.02199999999999 | RDKit |
