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Verdox
CAS: 88-41-5 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-41-5
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Verdox
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate
Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate
Cyclohexanol, 2-tert-butyl-, acetate
2-tert-Butylcyclohexanol acetate
2-tert-Butylcyclohexyl acetate
o-tert-Butylcyclohexyl acetate
Verdox
2-(1,1-Dimethylethyl)cyclohexyl acetate
Agrumex HC
2-(1,1-Dimethylethyl)cyclohexyl ethanoate
Identifiers:
SMILES:
CC(=O)OC1CCCCC1C(C)(C)C
InChI:
InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3
Key Properties
Boiling Point
227 °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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FINOAUDUYKVGDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Verdox | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.1544000000000016 | RDKit |
| Molar Refractivity | 56.96700000000005 | RDKit |
