Back to Search
Molecule
4-Tert-Butylcyclohexyl Acetate
CAS: 32210-23-4 · C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32210-23-4
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
32210-23-4
SMILES
CC(=O)OC1CCC(C(C)(C)C)CC1
InChI Key
MBZRJSQZCBXRGK-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
Names and Synonyms
- 4-Tert-Butylcyclohexyl Acetate Systematic Name
- para-tert-Butylcyclohexyl acetate Synonym
- Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-acetate Synonym
- Cyclohexanol, 4-tert-butyl-, acetate Synonym
- Cyclohexanol, 4-(1,1-dimethylethyl)-, acetate Synonym
- p-tert-Butylcyclohexyl acetate Synonym
- 4-tert-Butylcyclohexanol acetate Synonym
- Vertenex Synonym
- Oryclone Synonym
- 4-tert-Butylcyclohexyl acetate Synonym
- NSC 163103 Synonym
- Oryclone special Synonym
- 4-(1,1-Dimethylethyl)cyclohexyl acetate Synonym
- Verbeniax Synonym
- Madeflor Synonym
- PTBCHA Synonym
- Velvetone Synonym
- Oryclon extra Synonym
- Vertopol Synonym
- Vertinate Synonym
- Ylanate Synonym
- p-t-BCHA Synonym
- Boisinol A 464D Synonym
- Dorisyl Synonym
- Lorysia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9429 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC1CCC(CC1)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBZRJSQZCBXRGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylcyclohexyl acetate | 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 |
| 3.1544 | RDKit | |
| Molar Refractivity | 56.96700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 198.161979944 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 8 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 198.31 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
