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1-Cyclohexen-1-Ol, 1-Acetate
CAS: 1424-22-2 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1424-22-2
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
1-Cyclohexen-1-Ol, 1-Acetate
1-Cyclohexen-1-ol, 1-acetate
1-Cyclohexen-1-ol, acetate
1-Cyclohexenyl acetate
Cyclohexen-1-ol acetate
1-Acetoxycyclohexene
1-Acetoxy-1-cyclohexene
1-Cyclohexen-1-yl acetate
1-(Acetyloxy)-1-cyclohexene
NSC 18899
Acetic acid 1-cyclohexenyl ester
Identifiers:
SMILES:
CC(=O)OC1=CCCCC1
InChI:
InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
Key Properties
Boiling Point
180-181 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.01103 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 180-181 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CCCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRJNNZMCOCQJGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclohexen-1-ol, 1-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 | 2.0074 | RDKit |
| Molar Refractivity | 38.317 | RDKit |
