Back to Search
Molecule
1,3,5,5-Tetramethyl-1,3-Cyclohexadiene
CAS: 4724-89-4 · C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4724-89-4
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
4724-89-4
SMILES
CC1=CC(C)(C)CC(C)=C1
InChI Key
SZHAWDAGEJWQJK-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3
Names and Synonyms
- 1,3,5,5-Tetramethyl-1,3-Cyclohexadiene Synonym
- 1,3-Cyclohexadiene, 1,3,5,5-tetramethyl- Synonym
- 1,3,5,5-Tetramethyl-1,3-cyclohexadiene Synonym
- NSC 123453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9075 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C(=CC(C)(C)CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZHAWDAGEJWQJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5,5-Tetramethyl-1,3-cyclohexadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.308900000000002 | RDKit |
| 3.3089 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 45.91200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
| Boiling Point | 151-155 °C @ 760 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 = 136.24 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
