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Molecule
Cyclohexyl Acetate
CAS: 622-45-7 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-45-7
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
622-45-7
SMILES
CC(=O)OC1CCCCC1
InChI Key
YYLLIJHXUHJATK-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
Names and Synonyms
- Cyclohexyl Acetate Synonym
- Acetic acid, cyclohexyl ester Synonym
- Cyclohexanol, acetate Synonym
- Cyclohexyl acetate Synonym
- NSC 8772 Synonym
- Acetoxycyclohexane Synonym
- Acetic acid cyclohexanyl ester Synonym
- Rhodiasolv AC 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.968 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -77 °C | CAS Common Chemistry |
| Name | Cyclohexyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8821999999999999 | RDKit |
| 1.8822 | RDKit | |
| Molar Refractivity | 38.639 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 142.099379688 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 = 142.20 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
