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Molecule
Cyclohexyl Formate
CAS: 4351-54-6 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4351-54-6
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
4351-54-6
SMILES
O=COC1CCCCC1
InChI Key
VUXKVKAHWOVIDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2
Names and Synonyms
- Cyclohexyl Formate Synonym
- Formic acid, cyclohexyl ester Synonym
- Cyclohexanol, formate Synonym
- Cyclohexyl formate Synonym
- NSC 11766 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 128.083729624 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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MW = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
